##############################################################################
### ###
### Full Paper (Acta Crystallographica Section C) ###
### ###
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# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section C. It conforms to the editorial and technical #
# requirements of Notes for Authors for Section C, and has been peer #
# reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# Copyright International Union of Crystallography #
# #
##############################################################################
data_I
_audit_creation_method SHELXL97
_chemical_name_systematic
;
dirubidium heptaoxodimolybdate
;
_chemical_name_common ?
_chemical_formula_moiety 'Mo2 O7 , 2Rb'
_chemical_formula_sum 'Mo2 O7 Rb2'
_chemical_formula_iupac 'Rb2 Mo2 O7'
_chemical_formula_weight 474.82
_chemical_melting_point ?
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'A m a 2'
_symmetry_space_group_name_Hall 'A 2 -2a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
_cell_length_a 11.8887(6)
_cell_length_b 12.8303(6)
_cell_length_c 10.2464(4)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1562.94(12)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 3812
_cell_measurement_theta_min 3.07
_cell_measurement_theta_max 27.46
_cell_measurement_temperature 293(2)
_exptl_crystal_description fragment
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.06
_exptl_crystal_density_diffrn 4.036
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1712
_exptl_absorpt_coefficient_mu 15.574
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min 0.4551
_exptl_absorpt_correction_T_max 0.4551
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method '\f scans, frame data integration'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 4744
_diffrn_reflns_av_R_equivalents 0.0216
_diffrn_reflns_av_sigmaI/netI 0.0411
_diffrn_reflns_theta_min 2.54
_diffrn_reflns_theta_max 27.46
_diffrn_reflns_theta_full 27.46
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 7
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 1454
_reflns_number_gt 1416
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0183
_refine_ls_R_factor_gt 0.0178
_refine_ls_wR_factor_gt 0.0493
_refine_ls_wR_factor_ref 0.0494
_refine_ls_goodness_of_fit_ref 1.152
_refine_ls_restrained_S_all 1.152
_refine_ls_number_reflns 1454
_refine_ls_number_parameters 110
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment .
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.695
_refine_diff_density_min -0.599
_refine_ls_extinction_method 'Reference?'
_refine_ls_extinction_coef 0.00047(5)
_refine_ls_abs_structure_details
'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack 0.019(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Li' 'Li' -0.0003 0.0001
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Co' 'Co' 0.3494 0.9721
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Mo' 'Mo' -1.6832 0.6857
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cs' 'Cs' -0.3680 2.1192
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'SMART (Bruker, 2004)'
_computing_cell_refinement 'SMART'
_computing_data_reduction 'SAINT (Bruker, 2004)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BS (Ozawa & Kang, 2004)'
_computing_publication_material 'SHELXL97'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb1 0.0000 0.5000 0.5000 0.0237(2) Uani d S 1 . .
Rb Rb2 0.2500 0.48386(5) -0.26390(11) 0.01891(17) Uani d S 1 . .
Rb Rb3 0.2500 0.21144(6) 0.49330(11) 0.02700(18) Uani d S 1 . .
Rb Rb4 0.2500 0.25540(7) -0.02260(13) 0.0378(2) Uani d S 1 . .
Mo Mo1 0.0000 0.5000 0.06117(13) 0.01268(15) Uani d S 1 . .
Mo Mo2 0.2500 0.47105(5) 0.28712(12) 0.01558(14) Uani d S 1 . .
Mo Mo3 0.01169(3) 0.25276(4) 0.22891(13) 0.01681(11) Uani d . 1 . .
O O1 0.1103(3) 0.5171(3) -0.0426(4) 0.0277(9) Uani d . 1 . .
O O2 0.0319(3) 0.3571(2) 0.1036(4) 0.0187(7) Uani d . 1 . .
O O3 0.1236(3) 0.5306(3) 0.2280(4) 0.0243(8) Uani d . 1 . .
O O4 0.2500 0.3413(4) 0.2440(6) 0.0275(11) Uani d S 1 . .
O O5 0.2500 0.4846(5) 0.4559(6) 0.0326(14) Uani d S 1 . .
O O6 -0.1241(3) 0.2050(3) 0.2201(4) 0.0340(10) Uani d . 1 . .
O O7 0.1013(3) 0.1507(3) 0.1898(4) 0.0294(9) Uani d . 1 . .
O O8 0.0325(3) 0.2957(3) 0.3879(4) 0.0292(9) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 0.0188(4) 0.0240(4) 0.0283(5) -0.0010(3) 0.000 0.000
Rb2 0.0217(4) 0.0170(3) 0.0181(4) 0.000 0.000 -0.0004(3)
Rb3 0.0264(4) 0.0240(4) 0.0305(4) 0.000 0.000 -0.0003(4)
Rb4 0.0406(7) 0.0475(6) 0.0252(5) 0.000 0.000 0.0026(4)
Mo1 0.0134(3) 0.0112(3) 0.0135(4) -0.0008(2) 0.000 0.000
Mo2 0.0116(3) 0.0217(3) 0.0135(3) 0.000 0.000 -0.0006(3)
Mo3 0.01570(19) 0.0145(2) 0.0202(2) -0.00137(15) -0.0004(2) 0.00216(17)
O1 0.031(2) 0.027(2) 0.026(2) -0.0015(17) 0.0133(18) 0.0019(15)
O2 0.0213(17) 0.0126(16) 0.0222(19) 0.0006(13) -0.0002(15) -0.0004(15)
O3 0.0218(18) 0.0240(19) 0.027(2) 0.0031(15) -0.0071(17) -0.0037(17)
O4 0.022(2) 0.020(3) 0.041(3) 0.000 0.000 0.003(2)
O5 0.020(3) 0.059(4) 0.020(3) 0.000 0.000 -0.006(2)
O6 0.0235(19) 0.032(2) 0.047(3) -0.0114(16) -0.003(2) 0.011(2)
O7 0.034(2) 0.0166(19) 0.038(2) 0.0083(16) -0.0030(18) 0.0011(16)
O8 0.036(2) 0.026(2) 0.026(2) 0.0013(18) 0.0023(18) 0.0022(18)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O8 2_565 2.888(4) yes
Rb1 O8 . 2.888(4) yes
Rb1 O7 5 2.995(4) yes
Rb1 O7 6 2.995(4) yes
Rb1 O5 2_565 3.0128(10) yes
Rb1 O5 . 3.0128(10) yes
Rb1 O3 2_565 3.176(4) yes
Rb1 O3 . 3.176(4) yes
Rb1 Mo2 2_565 3.7054(7) no
Rb1 Mo2 . 3.7054(7) no
Rb1 Rb2 1_556 3.8379(7) no
Rb1 Rb2 2_566 3.8379(7) no
Rb2 O7 8_554 2.816(4) yes
Rb2 O7 5_554 2.816(4) yes
Rb2 O1 4 2.843(4) yes
Rb2 O1 . 2.843(4) yes
Rb2 O6 6_554 2.853(4) yes
Rb2 O6 7_554 2.853(4) yes
Rb2 O5 1_554 2.871(6) yes
Rb2 Rb4 . 3.8347(12) no
Rb2 Rb1 1_554 3.8379(7) no
Rb2 Rb1 3_564 3.8379(7) no
Rb2 Rb3 5_554 3.9333(12) no
Rb2 Rb3 1_554 4.2903(12) no
Rb3 O6 7 2.964(4) yes
Rb3 O6 6 2.964(4) yes
Rb3 O8 . 3.003(4) yes
Rb3 O8 4 3.003(4) yes
Rb3 O1 5_545 3.018(4) yes
Rb3 O1 8_545 3.018(4) yes
Rb3 O4 . 3.050(6) yes
Rb3 O5 . 3.525(6) yes
Rb3 O2 7 3.644(3) yes
Rb3 O2 6 3.644(3) yes
Rb3 Rb2 5_545 3.9333(12) no
Rb3 Mo2 . 3.9444(10) no
Rb4 O4 . 2.945(6) yes
Rb4 O6 6_554 3.074(4) yes
Rb4 O6 7_554 3.074(4) yes
Rb4 O7 4 3.109(4) yes
Rb4 O7 . 3.109(4) yes
Rb4 O2 4 3.178(3) yes
Rb4 O2 . 3.178(3) yes
Rb4 O5 5_544 3.482(6) yes
Rb4 O8 6_554 3.543(4) yes
Rb4 O8 7_554 3.543(4) yes
Rb4 Mo3 4 3.8301(8) no
Rb4 Mo3 . 3.8301(8) no
Mo1 O1 2_565 1.702(4) yes
Mo1 O1 . 1.702(4) yes
Mo1 O2 2_565 1.922(3) yes
Mo1 O2 . 1.922(3) yes
Mo1 O3 . 2.288(4) yes
Mo1 O3 2_565 2.288(4) yes
Mo1 Rb3 5_554 4.0837(6) no
Mo1 Rb3 6_554 4.0837(6) no
Mo2 O4 . 1.723(5) yes
Mo2 O5 . 1.738(6) yes
Mo2 O3 . 1.791(4) yes
Mo2 O3 4 1.791(4) yes
Mo2 Rb1 3_565 3.7054(7) no
Mo2 Rb4 5 4.1367(11) no
Mo2 Rb3 5_554 4.3100(10) no
Mo3 O6 . 1.729(4) yes
Mo3 O7 . 1.736(4) yes
Mo3 O8 . 1.738(4) yes
Mo3 O2 . 1.870(3) yes
Mo3 Rb3 6_554 3.9646(7) no
Mo3 Rb1 5_544 4.0047(9) no
Mo3 Rb4 6 4.0216(7) no
Mo3 Rb2 6 4.3475(7) no
O1 Rb3 5_554 3.018(4) no
O2 Rb3 6_554 3.644(3) no
O5 Rb2 1_556 2.871(6) no
O5 Rb1 3_565 3.0128(9) no
O5 Rb4 5 3.482(6) no
O6 Rb2 6 2.853(4) no
O6 Rb3 6_554 2.964(4) no
O6 Rb4 6 3.074(4) no
O7 Rb2 5_545 2.816(4) no
O7 Rb1 5_544 2.995(4) no
O8 Rb4 6 3.543(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Rb1 O8 2_565 . 133.14(16) no
O8 Rb1 O7 2_565 5 74.11(10) no
O8 Rb1 O7 . 5 142.20(10) no
O8 Rb1 O7 2_565 6 142.20(10) no
O8 Rb1 O7 . 6 74.11(10) no
O7 Rb1 O7 5 6 99.03(15) no
O8 Rb1 O5 2_565 2_565 75.44(14) no
O8 Rb1 O5 . 2_565 97.60(15) no
O7 Rb1 O5 5 2_565 116.86(14) no
O7 Rb1 O5 6 2_565 75.10(13) no
O8 Rb1 O5 2_565 . 97.60(15) no
O8 Rb1 O5 . . 75.44(14) no
O7 Rb1 O5 5 . 75.10(13) no
O7 Rb1 O5 6 . 116.86(14) no
O5 Rb1 O5 2_565 . 162.7(2) no
O8 Rb1 O3 2_565 2_565 72.62(10) no
O8 Rb1 O3 . 2_565 66.46(10) no
O7 Rb1 O3 5 2_565 146.72(10) no
O7 Rb1 O3 6 2_565 107.68(10) no
O5 Rb1 O3 2_565 2_565 54.54(13) no
O5 Rb1 O3 . 2_565 108.47(13) no
O8 Rb1 O3 2_565 . 66.46(10) no
O8 Rb1 O3 . . 72.62(10) no
O7 Rb1 O3 5 . 107.68(10) no
O7 Rb1 O3 6 . 146.72(10) no
O5 Rb1 O3 2_565 . 108.47(13) no
O5 Rb1 O3 . . 54.54(13) no
O3 Rb1 O3 2_565 . 57.26(13) no
O8 Rb1 Mo2 2_565 2_565 64.37(8) no
O8 Rb1 Mo2 . 2_565 87.96(8) no
O7 Rb1 Mo2 5 2_565 129.81(7) no
O7 Rb1 Mo2 6 2_565 97.13(8) no
O5 Rb1 Mo2 2_565 2_565 27.60(11) no
O5 Rb1 Mo2 . 2_565 135.20(12) no
O3 Rb1 Mo2 2_565 2_565 28.88(7) no
O3 Rb1 Mo2 . 2_565 80.92(7) no
O8 Rb1 Mo2 2_565 . 87.96(8) no
O8 Rb1 Mo2 . . 64.37(8) no
O7 Rb1 Mo2 5 . 97.13(8) no
O7 Rb1 Mo2 6 . 129.81(7) no
O5 Rb1 Mo2 2_565 . 135.20(12) no
O5 Rb1 Mo2 . . 27.60(11) no
O3 Rb1 Mo2 2_565 . 80.92(7) no
O3 Rb1 Mo2 . . 28.88(7) no
Mo2 Rb1 Mo2 2_565 . 107.87(3) no
O8 Rb1 Rb2 2_565 1_556 113.79(8) no
O8 Rb1 Rb2 . 1_556 95.62(8) no
O7 Rb1 Rb2 5 1_556 46.69(7) no
O7 Rb1 Rb2 6 1_556 82.39(8) no
O5 Rb1 Rb2 2_565 1_556 149.55(11) no
O5 Rb1 Rb2 . 1_556 47.70(11) no
O3 Rb1 Rb2 2_565 1_556 154.83(7) no
O3 Rb1 Rb2 . 1_556 101.62(7) no
Mo2 Rb1 Rb2 2_565 1_556 176.09(2) no
Mo2 Rb1 Rb2 . 1_556 75.195(15) no
O8 Rb1 Rb2 2_565 2_566 95.62(8) no
O8 Rb1 Rb2 . 2_566 113.79(8) no
O7 Rb1 Rb2 5 2_566 82.39(8) no
O7 Rb1 Rb2 6 2_566 46.69(7) no
O5 Rb1 Rb2 2_565 2_566 47.70(11) no
O5 Rb1 Rb2 . 2_566 149.55(11) no
O3 Rb1 Rb2 2_565 2_566 101.62(7) no
O3 Rb1 Rb2 . 2_566 154.83(7) no
Mo2 Rb1 Rb2 2_565 2_566 75.195(15) no
Mo2 Rb1 Rb2 . 2_566 176.09(2) no
Rb2 Rb1 Rb2 1_556 2_566 101.85(3) no
O7 Rb2 O7 8_554 5_554 77.76(16) no
O7 Rb2 O1 8_554 4 69.74(11) no
O7 Rb2 O1 5_554 4 112.78(11) no
O7 Rb2 O1 8_554 . 112.78(11) no
O7 Rb2 O1 5_554 . 69.74(11) no
O1 Rb2 O1 4 . 71.49(18) no
O7 Rb2 O6 8_554 6_554 164.82(12) no
O7 Rb2 O6 5_554 6_554 107.85(11) no
O1 Rb2 O6 4 6_554 118.68(12) no
O1 Rb2 O6 . 6_554 82.35(12) no
O7 Rb2 O6 8_554 7_554 107.85(11) no
O7 Rb2 O6 5_554 7_554 164.82(12) no
O1 Rb2 O6 4 7_554 82.35(12) no
O1 Rb2 O6 . 7_554 118.68(12) no
O6 Rb2 O6 6_554 7_554 63.28(15) no
O7 Rb2 O5 8_554 1_554 80.15(12) no
O7 Rb2 O5 5_554 1_554 80.15(12) no
O1 Rb2 O5 4 1_554 142.86(9) no
O1 Rb2 O5 . 1_554 142.86(9) no
O6 Rb2 O5 6_554 1_554 86.85(14) no
O6 Rb2 O5 7_554 1_554 86.85(14) no
O7 Rb2 Rb4 8_554 . 133.60(8) no
O7 Rb2 Rb4 5_554 . 133.60(8) no
O1 Rb2 Rb4 4 . 66.45(7) no
O1 Rb2 Rb4 . . 66.45(7) no
O6 Rb2 Rb4 6_554 . 52.26(9) no
O6 Rb2 Rb4 7_554 . 52.26(9) no
O5 Rb2 Rb4 1_554 . 130.33(13) no
O7 Rb2 Rb1 8_554 1_554 109.80(8) no
O7 Rb2 Rb1 5_554 1_554 50.70(8) no
O1 Rb2 Rb1 4 1_554 161.28(9) no
O1 Rb2 Rb1 . 1_554 92.42(9) no
O6 Rb2 Rb1 6_554 1_554 66.62(8) no
O6 Rb2 Rb1 7_554 1_554 114.57(8) no
O5 Rb2 Rb1 1_554 1_554 50.912(16) no
Rb4 Rb2 Rb1 . 1_554 116.594(16) no
O7 Rb2 Rb1 8_554 3_564 50.70(8) no
O7 Rb2 Rb1 5_554 3_564 109.80(8) no
O1 Rb2 Rb1 4 3_564 92.42(9) no
O1 Rb2 Rb1 . 3_564 161.28(9) no
O6 Rb2 Rb1 6_554 3_564 114.57(8) no
O6 Rb2 Rb1 7_554 3_564 66.62(8) no
O5 Rb2 Rb1 1_554 3_564 50.912(16) no
Rb4 Rb2 Rb1 . 3_564 116.594(16) no
Rb1 Rb2 Rb1 1_554 3_564 101.51(3) no
O7 Rb2 Rb3 8_554 5_554 63.18(8) no
O7 Rb2 Rb3 5_554 5_554 63.18(8) no
O1 Rb2 Rb3 4 5_554 49.77(8) no
O1 Rb2 Rb3 . 5_554 49.77(8) no
O6 Rb2 Rb3 6_554 5_554 132.00(8) no
O6 Rb2 Rb3 7_554 5_554 132.00(8) no
O5 Rb2 Rb3 1_554 5_554 131.89(13) no
Rb4 Rb2 Rb3 . 5_554 97.78(3) no
Rb1 Rb2 Rb3 1_554 5_554 112.476(14) no
Rb1 Rb2 Rb3 3_564 5_554 112.476(14) no
O7 Rb2 Rb3 8_554 1_554 121.42(8) no
O7 Rb2 Rb3 5_554 1_554 121.42(8) no
O1 Rb2 Rb3 4 1_554 125.79(8) no
O1 Rb2 Rb3 . 1_554 125.79(8) no
O6 Rb2 Rb3 6_554 1_554 43.50(8) no
O6 Rb2 Rb3 7_554 1_554 43.50(8) no
O5 Rb2 Rb3 1_554 1_554 54.74(12) no
Rb4 Rb2 Rb3 . 1_554 75.59(2) no
Rb1 Rb2 Rb3 1_554 1_554 71.242(14) no
Rb1 Rb2 Rb3 3_564 1_554 71.242(14) no
Rb3 Rb2 Rb3 5_554 1_554 173.37(3) no
O6 Rb3 O6 7 6 60.65(14) no
O6 Rb3 O8 7 . 125.89(10) no
O6 Rb3 O8 6 . 73.56(11) no
O6 Rb3 O8 7 4 73.56(11) no
O6 Rb3 O8 6 4 125.89(11) no
O8 Rb3 O8 . 4 118.83(15) no
O6 Rb3 O1 7 5_545 132.22(11) no
O6 Rb3 O1 6 5_545 96.67(10) no
O8 Rb3 O1 . 5_545 77.28(11) no
O8 Rb3 O1 4 5_545 136.67(11) no
O6 Rb3 O1 7 8_545 96.67(10) no
O6 Rb3 O1 6 8_545 132.22(11) no
O8 Rb3 O1 . 8_545 136.67(11) no
O8 Rb3 O1 4 8_545 77.28(11) no
O1 Rb3 O1 5_545 8_545 66.78(15) no
O6 Rb3 O4 7 . 117.32(12) no
O6 Rb3 O4 6 . 117.32(12) no
O8 Rb3 O4 . . 60.15(8) no
O8 Rb3 O4 4 . 60.15(8) no
O1 Rb3 O4 5_545 . 110.44(12) no
O1 Rb3 O4 8_545 . 110.44(12) no
O6 Rb3 O5 7 . 74.08(11) no
O6 Rb3 O5 6 . 74.08(11) no
O8 Rb3 O5 . . 66.61(8) no
O8 Rb3 O5 4 . 66.61(8) no
O1 Rb3 O5 5_545 . 143.89(9) no
O1 Rb3 O5 8_545 . 143.89(9) no
O4 Rb3 O5 . . 50.65(14) no
O6 Rb3 O2 7 7 51.67(9) no
O6 Rb3 O2 6 7 107.96(9) no
O8 Rb3 O2 . 7 171.90(9) no
O8 Rb3 O2 4 7 53.62(9) no
O1 Rb3 O2 5_545 7 110.15(9) no
O1 Rb3 O2 8_545 7 48.12(9) no
O4 Rb3 O2 . 7 113.06(6) no
O5 Rb3 O2 . 7 105.88(6) no
O6 Rb3 O2 7 6 107.96(9) no
O6 Rb3 O2 6 6 51.67(9) no
O8 Rb3 O2 . 6 53.62(9) no
O8 Rb3 O2 4 6 171.90(9) no
O1 Rb3 O2 5_545 6 48.12(9) no
O1 Rb3 O2 8_545 6 110.15(9) no
O4 Rb3 O2 . 6 113.06(6) no
O5 Rb3 O2 . 6 105.88(6) no
O2 Rb3 O2 7 6 133.72(11) no
O6 Rb3 Rb2 7 5_545 142.52(7) no
O6 Rb3 Rb2 6 5_545 142.52(7) no
O8 Rb3 Rb2 . 5_545 91.51(8) no
O8 Rb3 Rb2 4 5_545 91.51(8) no
O1 Rb3 Rb2 5_545 5_545 45.99(8) no
O1 Rb3 Rb2 8_545 5_545 45.99(8) no
O4 Rb3 Rb2 . 5_545 81.04(10) no
O5 Rb3 Rb2 . 5_545 131.69(10) no
O2 Rb3 Rb2 7 5_545 91.65(5) no
O2 Rb3 Rb2 6 5_545 91.65(5) no
O6 Rb3 Mo2 7 . 96.57(8) no
O6 Rb3 Mo2 6 . 96.57(8) no
O8 Rb3 Mo2 . . 60.23(8) no
O8 Rb3 Mo2 4 . 60.23(8) no
O1 Rb3 Mo2 5_545 . 129.22(8) no
O1 Rb3 Mo2 8_545 . 129.22(8) no
O4 Rb3 Mo2 . . 24.51(10) no
O5 Rb3 Mo2 . . 26.15(9) no
O2 Rb3 Mo2 7 . 111.71(5) no
O2 Rb3 Mo2 6 . 111.71(5) no
Rb2 Rb3 Mo2 5_545 . 105.55(2) no
O4 Rb4 O6 . 6_554 137.20(10) no
O4 Rb4 O6 . 7_554 137.20(10) no
O6 Rb4 O6 6_554 7_554 58.27(14) no
O4 Rb4 O7 . 4 60.83(10) no
O6 Rb4 O7 6_554 4 161.54(10) no
O6 Rb4 O7 7_554 4 113.26(10) no
O4 Rb4 O7 . . 60.83(10) no
O6 Rb4 O7 6_554 . 113.26(10) no
O6 Rb4 O7 7_554 . 161.54(10) no
O7 Rb4 O7 4 . 69.30(14) no
O4 Rb4 O2 . 4 57.92(7) no
O6 Rb4 O2 6_554 4 132.73(10) no
O6 Rb4 O2 7_554 4 83.34(9) no
O7 Rb4 O2 4 4 55.16(9) no
O7 Rb4 O2 . 4 110.89(10) no
O4 Rb4 O2 . . 57.92(7) no
O6 Rb4 O2 6_554 . 83.34(9) no
O6 Rb4 O2 7_554 . 132.73(10) no
O7 Rb4 O2 4 . 110.89(10) no
O7 Rb4 O2 . . 55.16(9) no
O2 Rb4 O2 4 . 109.36(12) no
O4 Rb4 O5 . 5_544 115.59(14) no
O6 Rb4 O5 6_554 5_544 96.35(11) no
O6 Rb4 O5 7_554 5_544 96.35(11) no
O7 Rb4 O5 4 5_544 67.22(10) no
O7 Rb4 O5 . 5_544 67.22(10) no
O2 Rb4 O5 4 5_544 115.82(7) no
O2 Rb4 O5 . 5_544 115.82(7) no
O4 Rb4 O8 . 6_554 108.01(6) no
O6 Rb4 O8 6_554 6_554 49.24(9) no
O6 Rb4 O8 7_554 6_554 105.68(10) no
O7 Rb4 O8 4 6_554 129.80(9) no
O7 Rb4 O8 . 6_554 64.03(9) no
O2 Rb4 O8 4 6_554 162.72(9) no
O2 Rb4 O8 . 6_554 53.68(8) no
O5 Rb4 O8 5_544 6_554 78.40(7) no
O4 Rb4 O8 . 7_554 108.01(6) no
O6 Rb4 O8 6_554 7_554 105.68(10) no
O6 Rb4 O8 7_554 7_554 49.24(9) no
O7 Rb4 O8 4 7_554 64.03(9) no
O7 Rb4 O8 . 7_554 129.80(9) no
O2 Rb4 O8 4 7_554 53.68(8) no
O2 Rb4 O8 . 7_554 162.72(9) no
O5 Rb4 O8 5_544 7_554 78.40(7) no
O8 Rb4 O8 6_554 7_554 142.90(13) no
O4 Rb4 Mo3 . 4 51.63(3) no
O6 Rb4 Mo3 6_554 4 159.84(7) no
O6 Rb4 Mo3 7_554 4 102.62(7) no
O7 Rb4 Mo3 4 4 26.45(6) no
O7 Rb4 Mo3 . 4 86.89(7) no
O2 Rb4 Mo3 4 4 29.10(6) no
O2 Rb4 Mo3 . 4 109.47(7) no
O5 Rb4 Mo3 5_544 4 91.93(7) no
O8 Rb4 Mo3 6_554 4 150.90(7) no
O8 Rb4 Mo3 7_554 4 58.07(6) no
O4 Rb4 Mo3 . . 51.63(3) no
O6 Rb4 Mo3 6_554 . 102.62(7) no
O6 Rb4 Mo3 7_554 . 159.84(7) no
O7 Rb4 Mo3 4 . 86.89(7) no
O7 Rb4 Mo3 . . 26.45(6) no
O2 Rb4 Mo3 4 . 109.47(7) no
O2 Rb4 Mo3 . . 29.10(6) no
O5 Rb4 Mo3 5_544 . 91.93(7) no
O8 Rb4 Mo3 6_554 . 58.07(6) no
O8 Rb4 Mo3 7_554 . 150.90(7) no
Mo3 Rb4 Mo3 4 . 95.42(2) no
O1 Mo1 O1 2_565 . 102.7(3) no
O1 Mo1 O2 2_565 2_565 96.46(16) no
O1 Mo1 O2 . 2_565 99.80(16) no
O1 Mo1 O2 2_565 . 99.80(16) no
O1 Mo1 O2 . . 96.46(16) no
O2 Mo1 O2 2_565 . 153.8(2) no
O1 Mo1 O3 2_565 . 169.55(19) no
O1 Mo1 O3 . . 87.10(17) no
O2 Mo1 O3 2_565 . 78.09(14) no
O2 Mo1 O3 . . 82.42(14) no
O1 Mo1 O3 2_565 2_565 87.10(17) no
O1 Mo1 O3 . 2_565 169.55(19) no
O2 Mo1 O3 2_565 2_565 82.42(14) no
O2 Mo1 O3 . 2_565 78.09(14) no
O3 Mo1 O3 . 2_565 83.4(2) no
O1 Mo1 Rb3 2_565 5_554 122.68(15) no
O1 Mo1 Rb3 . 5_554 41.17(14) no
O2 Mo1 Rb3 2_565 5_554 63.15(10) no
O2 Mo1 Rb3 . 5_554 121.92(10) no
O3 Mo1 Rb3 . 5_554 62.97(10) no
O3 Mo1 Rb3 2_565 5_554 135.14(10) no
O1 Mo1 Rb3 2_565 6_554 41.17(14) no
O1 Mo1 Rb3 . 6_554 122.68(15) no
O2 Mo1 Rb3 2_565 6_554 121.92(10) no
O2 Mo1 Rb3 . 6_554 63.15(10) no
O3 Mo1 Rb3 . 6_554 135.14(10) no
O3 Mo1 Rb3 2_565 6_554 62.97(10) no
Rb3 Mo1 Rb3 5_554 6_554 160.39(3) no
O4 Mo2 O5 . . 110.6(3) no
O4 Mo2 O3 . . 109.02(15) no
O5 Mo2 O3 . . 107.10(17) no
O4 Mo2 O3 . 4 109.02(15) no
O5 Mo2 O3 . 4 107.10(17) no
O3 Mo2 O3 . 4 114.0(3) no
O4 Mo2 Rb1 . 3_565 104.35(11) no
O5 Mo2 Rb1 . 3_565 53.434(19) no
O3 Mo2 Rb1 . 3_565 146.00(12) no
O3 Mo2 Rb1 4 3_565 58.91(14) no
O4 Mo2 Rb1 . . 104.35(11) no
O5 Mo2 Rb1 . . 53.434(19) no
O3 Mo2 Rb1 . . 58.91(14) no
O3 Mo2 Rb1 4 . 146.00(12) no
Rb1 Mo2 Rb1 3_565 . 106.67(3) no
O4 Mo2 Rb3 . . 47.2(2) no
O5 Mo2 Rb3 . . 63.3(2) no
O3 Mo2 Rb3 . . 122.80(12) no
O3 Mo2 Rb3 4 . 122.80(12) no
Rb1 Mo2 Rb3 3_565 . 76.665(15) no
Rb1 Mo2 Rb3 . . 76.665(15) no
O4 Mo2 Rb4 . 5 166.7(2) no
O5 Mo2 Rb4 . 5 56.2(2) no
O3 Mo2 Rb4 . 5 77.46(12) no
O3 Mo2 Rb4 4 5 77.46(12) no
Rb1 Mo2 Rb4 3_565 5 68.538(13) no
Rb1 Mo2 Rb4 . 5 68.538(13) no
Rb3 Mo2 Rb4 . 5 119.49(3) no
O4 Mo2 Rb4 . . 34.05(19) no
O5 Mo2 Rb4 . . 144.6(2) no
O3 Mo2 Rb4 . . 91.46(13) no
O3 Mo2 Rb4 4 . 91.46(13) no
Rb1 Mo2 Rb4 3_565 . 120.637(13) no
Rb1 Mo2 Rb4 . . 120.637(13) no
Rb3 Mo2 Rb4 . . 81.30(2) no
Rb4 Mo2 Rb4 5 . 159.21(3) no
O4 Mo2 Rb3 . 5_554 120.83(19) no
O5 Mo2 Rb3 . 5_554 128.6(2) no
O3 Mo2 Rb3 . 5_554 57.20(13) no
O3 Mo2 Rb3 4 5_554 57.20(13) no
Rb1 Mo2 Rb3 3_565 5_554 109.844(16) no
Rb1 Mo2 Rb3 . 5_554 109.844(16) no
Rb3 Mo2 Rb3 . 5_554 168.08(3) no
Rb4 Mo2 Rb3 5 5_554 72.428(18) no
Rb4 Mo2 Rb3 . 5_554 86.78(2) no
O6 Mo3 O7 . . 107.08(18) no
O6 Mo3 O8 . . 107.1(2) no
O7 Mo3 O8 . . 111.62(19) no
O6 Mo3 O2 . . 109.72(16) no
O7 Mo3 O2 . . 107.63(17) no
O8 Mo3 O2 . . 113.47(16) no
O6 Mo3 Rb4 . . 131.19(14) no
O7 Mo3 Rb4 . . 52.91(13) no
O8 Mo3 Rb4 . . 121.50(14) no
O2 Mo3 Rb4 . . 55.73(10) no
O6 Mo3 Rb3 . . 131.09(13) no
O7 Mo3 Rb3 . . 67.50(13) no
O8 Mo3 Rb3 . . 45.43(14) no
O2 Mo3 Rb3 . . 118.30(10) no
Rb4 Mo3 Rb3 . . 86.109(14) no
O6 Mo3 Rb3 . 6_554 43.65(13) no
O7 Mo3 Rb3 . 6_554 115.38(13) no
O8 Mo3 Rb3 . 6_554 130.25(14) no
O2 Mo3 Rb3 . 6_554 66.41(10) no
Rb4 Mo3 Rb3 . 6_554 99.77(2) no
Rb3 Mo3 Rb3 . 6_554 174.05(2) no
O6 Mo3 Rb1 . 5_544 69.51(14) no
O7 Mo3 Rb1 . 5_544 43.51(13) no
O8 Mo3 Rb1 . 5_544 144.18(13) no
O2 Mo3 Rb1 . 5_544 100.50(10) no
Rb4 Mo3 Rb1 . 5_544 68.824(19) no
Rb3 Mo3 Rb1 . 5_544 108.507(18) no
Rb3 Mo3 Rb1 6_554 5_544 73.140(17) no
O6 Mo3 Rb4 . 6 45.71(14) no
O7 Mo3 Rb4 . 6 126.99(13) no
O8 Mo3 Rb4 . 6 61.64(14) no
O2 Mo3 Rb4 . 6 123.54(10) no
Rb4 Mo3 Rb4 . 6 176.85(2) no
Rb3 Mo3 Rb4 . 6 96.72(2) no
Rb3 Mo3 Rb4 6_554 6 77.378(13) no
Rb1 Mo3 Rb4 5_544 6 108.838(17) no
O6 Mo3 Rb1 . . 105.68(14) no
O7 Mo3 Rb1 . . 137.72(13) no
O8 Mo3 Rb1 . . 31.67(13) no
O2 Mo3 Rb1 . . 85.29(10) no
Rb4 Mo3 Rb1 . . 117.433(19) no
Rb3 Mo3 Rb1 . . 70.939(17) no
Rb3 Mo3 Rb1 6_554 . 106.737(15) no
Rb1 Mo3 Rb1 5_544 . 173.41(3) no
Rb4 Mo3 Rb1 6 . 64.991(16) no
O6 Mo3 Rb2 . 6 23.85(13) no
O7 Mo3 Rb2 . 6 85.20(13) no
O8 Mo3 Rb2 . 6 107.92(13) no
O2 Mo3 Rb2 . 6 127.11(10) no
Rb4 Mo3 Rb2 . 6 123.16(2) no
Rb3 Mo3 Rb2 . 6 114.04(2) no
Rb3 Mo3 Rb2 6_554 6 61.945(16) no
Rb1 Mo3 Rb2 5_544 6 54.523(12) no
Rb4 Mo3 Rb2 6 6 54.373(17) no
Rb1 Mo3 Rb2 . 6 119.363(18) no
Mo1 O1 Rb2 . . 158.2(2) no
Mo1 O1 Rb3 . 5_554 117.03(19) no
Rb2 O1 Rb3 . 5_554 84.23(10) no
Mo3 O2 Mo1 . . 144.4(2) no
Mo3 O2 Rb4 . . 95.18(12) no
Mo1 O2 Rb4 . . 117.41(14) no
Mo3 O2 Rb3 . 6_554 85.53(11) no
Mo1 O2 Rb3 . 6_554 88.77(11) no
Rb4 O2 Rb3 . 6_554 121.67(10) no
Mo2 O3 Mo1 . . 135.9(2) no
Mo2 O3 Rb1 . . 92.20(16) no
Mo1 O3 Rb1 . . 109.69(13) no
Mo2 O4 Rb4 . . 126.8(3) no
Mo2 O4 Rb3 . . 108.2(3) no
Rb4 O4 Rb3 . . 124.92(16) no
Mo2 O5 Rb2 . 1_556 174.1(3) no
Mo2 O5 Rb1 . 3_565 98.96(11) no
Rb2 O5 Rb1 1_556 3_565 81.39(11) no
Mo2 O5 Rb1 . . 98.96(11) no
Rb2 O5 Rb1 1_556 . 81.39(11) no
Rb1 O5 Rb1 3_565 . 161.2(2) no
Mo2 O5 Rb4 . 5 99.4(3) no
Rb2 O5 Rb4 1_556 5 86.55(14) no
Rb1 O5 Rb4 3_565 5 85.70(11) no
Rb1 O5 Rb4 . 5 85.70(11) no
Mo2 O5 Rb3 . . 90.5(2) no
Rb2 O5 Rb3 1_556 . 83.58(16) no
Rb1 O5 Rb3 3_565 . 92.81(12) no
Rb1 O5 Rb3 . . 92.81(12) no
Rb4 O5 Rb3 5 . 170.13(19) no
Mo3 O6 Rb2 . 6 142.0(2) no
Mo3 O6 Rb3 . 6_554 112.61(17) no
Rb2 O6 Rb3 6 6_554 95.02(11) no
Mo3 O6 Rb4 . 6 110.55(19) no
Rb2 O6 Rb4 6 6 80.53(9) no
Rb3 O6 Rb4 6_554 6 111.51(12) no
Mo3 O7 Rb2 . 5_545 156.9(2) no
Mo3 O7 Rb1 . 5_544 112.96(17) no
Rb2 O7 Rb1 5_545 5_544 82.62(9) no
Mo3 O7 Rb4 . . 100.64(15) no
Rb2 O7 Rb4 5_545 . 95.15(11) no
Rb1 O7 Rb4 5_544 . 93.06(11) no
Mo3 O8 Rb1 . . 129.91(19) no
Mo3 O8 Rb3 . . 110.23(18) no
Rb1 O8 Rb3 . . 107.41(13) no
Mo3 O8 Rb4 . 6 92.79(15) no
Rb1 O8 Rb4 . 6 86.45(10) no
Rb3 O8 Rb4 . 6 131.03(12) no
data_II
_audit_creation_method SHELXL97
_chemical_name_systematic
;
dicaesium heptaoxodimolybdate
;
_chemical_name_common ?
_chemical_formula_moiety 'Mo2 O7 , 2Cs'
_chemical_formula_sum 'Cs2 Mo2 O7'
_chemical_formula_iupac 'Cs2 Mo2 O7'
_chemical_formula_weight 569.70
_chemical_melting_point ?
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 15.5580(5)
_cell_length_b 15.1794(5)
_cell_length_c 7.2252(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.0059(11)
_cell_angle_gamma 90.00
_cell_volume 1706.31(9)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 5301
_cell_measurement_theta_min 2.42
_cell_measurement_theta_max 34.51
_cell_measurement_temperature 293(2)
_exptl_crystal_description fragment
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.10
_exptl_crystal_density_diffrn 4.435
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2000
_exptl_absorpt_coefficient_mu 11.340
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min 0.2641
_exptl_absorpt_correction_T_max 0.3968
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method '\f scans, frame data integration'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 21380
_diffrn_reflns_av_R_equivalents 0.0280
_diffrn_reflns_av_sigmaI/netI 0.0353
_diffrn_reflns_theta_min 1.31
_diffrn_reflns_theta_max 36.31
_diffrn_reflns_theta_full 36.31
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 8
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 8167
_reflns_number_gt 7405
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0330
_refine_ls_R_factor_gt 0.0282
_refine_ls_wR_factor_gt 0.0561
_refine_ls_wR_factor_ref 0.0582
_refine_ls_goodness_of_fit_ref 1.067
_refine_ls_restrained_S_all 1.067
_refine_ls_number_reflns 8167
_refine_ls_number_parameters 201
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment .
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.009P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 1.523
_refine_diff_density_min -1.475
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef 0.00018(3)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Li' 'Li' -0.0003 0.0001
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Zn' 'Zn' 0.2839 1.4301
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rb' 'Rb' -0.9393 2.9676
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Mo' 'Mo' -1.6832 0.6857
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'SMART (Bruker, 2004)'
_computing_cell_refinement 'SMART'
_computing_data_reduction 'SAINT (Bruker, 2004)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BS (Ozawa & Kang, 2004)'
_computing_publication_material 'SHELXL97'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.305713(17) 0.488134(17) 0.71413(4) 0.02378(6) Uani d . 1 . .
Cs Cs2 0.16855(2) 0.511854(17) 0.22599(4) 0.02549(6) Uani d . 1 . .
Cs Cs3 0.05951(2) 0.317975(18) 0.71214(5) 0.03001(7) Uani d . 1 . .
Cs Cs4 0.542116(19) 0.331208(18) 0.78093(5) 0.02846(6) Uani d . 1 . .
Mo Mo1 0.28731(2) 0.25051(2) 0.48632(4) 0.01324(5) Uani d . 1 . .
Mo Mo2 0.421384(19) 0.40626(2) 0.24720(4) 0.01540(6) Uani d . 1 . .
Mo Mo3 0.226402(19) 0.75416(2) 0.50724(4) 0.01281(6) Uani d . 1 . .
Mo Mo4 0.076127(19) 0.60920(2) 0.76033(4) 0.01473(6) Uani d . 1 . .
O O1 0.2063(2) 0.1769(2) 0.5235(5) 0.0300(8) Uani d . 1 . .
O O2 0.2317(2) 0.3463(2) 0.4408(4) 0.0248(7) Uani d . 1 . .
O O3 0.31550(17) 0.21878(17) 0.2381(4) 0.0184(5) Uani d . 1 . .
O O4 0.3834(2) 0.1480(2) 0.5429(4) 0.0277(8) Uani d . 1 . .
O O5 0.4139(2) 0.3329(2) 0.4401(4) 0.0236(7) Uani d . 1 . .
O O6 0.5267(2) 0.4371(3) 0.2068(6) 0.0511(11) Uani d . 1 . .
O O7 0.3609(2) 0.5009(2) 0.2916(6) 0.0389(9) Uani d . 1 . .
O O8 0.3192(2) 0.6964(2) 0.5405(5) 0.0264(7) Uani d . 1 . .
O O9 0.2631(2) 0.8578(2) 0.4539(4) 0.0267(7) Uani d . 1 . .
O O10 0.19872(17) 0.78356(17) 0.7593(4) 0.0178(5) Uani d . 1 . .
O O11 0.1458(2) 0.6401(2) 0.5747(4) 0.0232(6) Uani d . 1 . .
O O12 0.0861(2) 0.8208(2) 0.4564(4) 0.0226(6) Uani d . 1 . .
O O13 -0.0284(2) 0.6175(2) 0.6776(5) 0.0321(8) Uani d . 1 . .
O O14 0.0987(3) 0.50124(19) 0.8239(5) 0.0321(8) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs1 0.02287(11) 0.02133(11) 0.02713(13) 0.00009(9) 0.00106(11) -0.00772(10)
Cs2 0.03514(13) 0.02007(11) 0.02125(12) -0.00143(10) -0.00264(12)
0.00327(10)
Cs3 0.03963(15) 0.02490(13) 0.02551(14) -0.00782(11) 0.00071(13)
-0.00070(11)
Cs4 0.02705(12) 0.03026(13) 0.02806(13) -0.00301(10) 0.00353(12) 0.00190(12)
Mo1 0.01830(12) 0.01333(12) 0.00811(12) -0.00066(14) -0.00024(11)
0.00040(10)
Mo2 0.01524(12) 0.01767(13) 0.01330(15) -0.00410(10) 0.00006(12)
-0.00122(11)
Mo3 0.01669(12) 0.01299(12) 0.00874(13) -0.00161(13) 0.00128(12) 0.00047(10)
Mo4 0.01627(12) 0.01514(13) 0.01277(14) -0.00185(10) 0.00015(12) 0.00165(11)
O1 0.0359(19) 0.0309(18) 0.0232(16) -0.0178(16) 0.0004(14) -0.0006(13)
O2 0.0280(17) 0.0256(16) 0.0208(15) 0.0079(13) -0.0018(13) -0.0010(12)
O3 0.0313(14) 0.0162(12) 0.0076(11) 0.0009(10) -0.0004(11) 0.0005(9)
O4 0.043(2) 0.0266(17) 0.0137(13) 0.0166(15) -0.0050(13) -0.0009(12)
O5 0.0245(16) 0.0322(17) 0.0142(13) -0.0053(14) -0.0069(12) 0.0015(12)
O6 0.0252(17) 0.087(3) 0.041(2) -0.0181(19) -0.0038(18) 0.015(2)
O7 0.048(2) 0.0212(15) 0.047(2) 0.0039(14) 0.017(2) -0.0015(16)
O8 0.0212(15) 0.0359(18) 0.0220(15) 0.0085(13) -0.0004(12) -0.0008(14)
O9 0.039(2) 0.0215(15) 0.0193(14) -0.0109(14) 0.0072(14) -0.0003(12)
O10 0.0260(13) 0.0165(12) 0.0108(12) 0.0015(10) -0.0007(11) 0.0006(10)
O11 0.0326(17) 0.0208(14) 0.0162(14) -0.0089(13) 0.0061(12) -0.0016(11)
O12 0.0242(15) 0.0284(16) 0.0152(13) 0.0041(13) 0.0020(11) 0.0028(11)
O13 0.0212(15) 0.0427(19) 0.0323(18) -0.0049(14) -0.0093(14) -0.0029(15)
O14 0.052(2) 0.0155(14) 0.0290(17) -0.0009(14) -0.0032(17) 0.0038(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 O6 3_666 2.900(3) yes
Cs1 O9 4_576 2.985(3) yes
Cs1 O2 . 3.140(3) yes
Cs1 O3 4_566 3.149(3) yes
Cs1 O7 . 3.177(4) yes
Cs1 O14 . 3.323(4) yes
Cs1 O4 4_566 3.372(3) yes
Cs1 O8 . 3.408(4) yes
Cs1 O5 . 3.508(3) yes
Cs1 O11 . 3.539(3) yes
Cs1 O1 4_566 3.697(4) yes
Cs1 Mo1 . 3.9751(5) no
Cs2 O13 3_566 3.016(3) yes
Cs2 O7 . 3.035(4) yes
Cs2 O14 1_554 3.106(4) yes
Cs2 O2 . 3.113(3) yes
Cs2 O10 4_575 3.150(3) yes
Cs2 O9 4_575 3.153(3) yes
Cs2 O11 . 3.204(3) yes
Cs2 O1 4_565 3.270(3) yes
Cs2 O12 4_575 3.449(3) yes
Cs2 Mo4 1_554 3.9458(4) no
Cs2 Mo3 4_575 3.9904(4) no
Cs3 O14 . 2.960(3) yes
Cs3 O13 3_566 3.020(3) yes
Cs3 O13 2_546 3.182(3) yes
Cs3 O1 4_566 3.206(4) yes
Cs3 O12 2_546 3.296(3) yes
Cs3 O12 3_566 3.324(3) yes
Cs3 O2 . 3.347(3) yes
Cs3 O1 . 3.414(4) yes
Cs3 Mo4 2_546 3.8126(4) no
Cs3 Mo1 . 4.0340(5) no
Cs3 Cs3 4_565 4.1605(3) no
Cs3 Cs3 4_566 4.1605(3) no
Cs4 O7 3_666 3.007(3) yes
Cs4 O4 4_566 3.128(4) yes
Cs4 O5 . 3.169(3) yes
Cs4 O8 3_666 3.197(3) yes
Cs4 O8 2_646 3.241(3) yes
Cs4 O5 4_566 3.392(3) yes
Cs4 O6 1_556 3.480(4) yes
Cs4 O9 2_646 3.608(4) yes
Cs4 O3 4_566 3.620(3) yes
Cs4 O6 3_666 3.677(5) yes
Cs4 Mo2 1_556 4.0221(5) no
Cs4 Mo2 3_666 4.0305(4) no
Mo1 O1 . 1.706(3) yes
Mo1 O2 . 1.724(3) yes
Mo1 O3 . 1.908(3) yes
Mo1 O3 4_566 1.928(3) yes
Mo1 O4 . 2.196(3) yes
Mo1 O5 . 2.356(3) yes
Mo1 Cs1 4_565 4.1318(5) no
Mo1 Cs3 4_565 4.1911(5) no
Mo1 Cs4 4_565 4.4110(5) no
Mo2 O6 . 1.729(3) yes
Mo2 O7 . 1.747(3) yes
Mo2 O5 . 1.788(3) yes
Mo2 O4 4_565 1.791(3) yes
Mo2 Cs4 1_554 4.0221(5) no
Mo2 Cs4 3_666 4.0305(4) no
Mo2 Cs4 4_565 4.0719(4) no
Mo2 Cs1 1_554 4.4290(4) no
Mo3 O8 . 1.706(3) yes
Mo3 O9 . 1.718(3) yes
Mo3 O10 . 1.924(3) yes
Mo3 O10 4_575 1.929(3) yes
Mo3 O11 . 2.192(3) yes
Mo3 O12 . 2.434(3) yes
Mo3 Cs2 4_576 3.9904(4) no
Mo3 Cs4 2_656 4.0840(4) no
Mo3 Cs4 3_666 4.3573(4) no
Mo4 O13 . 1.737(3) yes
Mo4 O14 . 1.738(3) yes
Mo4 O12 4_576 1.778(3) yes
Mo4 O11 . 1.788(3) yes
Mo4 Cs3 2_556 3.8126(4) no
Mo4 Cs2 1_556 3.9458(4) no
Mo4 Cs3 3_566 4.1626(5) no
Mo4 Cs2 3_566 4.2281(4) no
Mo4 Cs3 3_567 4.4949(5) no
O1 Cs3 4_565 3.206(4) no
O1 Cs2 4_566 3.270(3) no
O1 Cs1 4_565 3.697(4) no
O3 Mo1 4_565 1.928(3) no
O3 Cs1 4_565 3.149(3) no
O3 Cs4 4_565 3.620(3) no
O4 Mo2 4_566 1.791(3) no
O4 Cs4 4_565 3.128(4) no
O4 Cs1 4_565 3.372(3) no
O5 Cs4 4_565 3.392(3) no
O6 Cs1 3_666 2.900(3) no
O6 Cs4 1_554 3.480(4) no
O6 Cs4 3_666 3.677(5) no
O7 Cs4 3_666 3.007(3) no
O8 Cs4 3_666 3.197(3) no
O8 Cs4 2_656 3.241(3) no
O9 Cs1 4_575 2.985(3) no
O9 Cs2 4_576 3.153(3) no
O9 Cs4 2_656 3.608(4) no
O10 Mo3 4_576 1.929(3) no
O10 Cs2 4_576 3.150(3) no
O12 Mo4 4_575 1.778(3) no
O12 Cs3 2_556 3.296(3) no
O12 Cs3 3_566 3.324(3) no
O12 Cs2 4_576 3.449(3) no
O13 Cs2 3_566 3.016(3) no
O13 Cs3 3_566 3.020(3) no
O13 Cs3 2_556 3.182(3) no
O14 Cs2 1_556 3.106(4) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Cs1 O9 3_666 4_576 77.22(11) no
O6 Cs1 O2 3_666 . 136.20(11) no
O9 Cs1 O2 4_576 . 145.15(9) no
O6 Cs1 O3 3_666 4_566 109.63(10) no
O9 Cs1 O3 4_576 4_566 139.47(8) no
O2 Cs1 O3 . 4_566 50.85(7) no
O6 Cs1 O7 3_666 . 85.53(11) no
O9 Cs1 O7 4_576 . 124.75(8) no
O2 Cs1 O7 . . 62.41(9) no
O3 Cs1 O7 4_566 . 95.78(7) no
O6 Cs1 O14 3_666 . 143.22(10) no
O9 Cs1 O14 4_576 . 66.38(9) no
O2 Cs1 O14 . . 80.54(9) no
O3 Cs1 O14 4_566 . 95.36(7) no
O7 Cs1 O14 . . 119.19(9) no
O6 Cs1 O4 3_666 4_566 77.23(10) no
O9 Cs1 O4 4_576 4_566 98.66(8) no
O2 Cs1 O4 . 4_566 98.88(8) no
O3 Cs1 O4 4_566 4_566 48.15(7) no
O7 Cs1 O4 . 4_566 128.12(9) no
O14 Cs1 O4 . 4_566 102.47(9) no
O6 Cs1 O8 3_666 . 69.75(10) no
O9 Cs1 O8 4_576 . 60.05(9) no
O2 Cs1 O8 . . 115.29(8) no
O3 Cs1 O8 4_566 . 160.47(7) no
O7 Cs1 O8 . . 64.72(8) no
O14 Cs1 O8 . . 95.29(7) no
O4 Cs1 O8 4_566 . 143.67(8) no
O6 Cs1 O5 3_666 . 86.73(10) no
O9 Cs1 O5 4_576 . 163.85(9) no
O2 Cs1 O5 . . 50.23(8) no
O3 Cs1 O5 4_566 . 48.53(7) no
O7 Cs1 O5 . . 50.88(8) no
O14 Cs1 O5 . . 129.78(7) no
O4 Cs1 O5 4_566 . 79.28(8) no
O8 Cs1 O5 . . 112.70(8) no
O6 Cs1 O11 3_666 . 115.64(10) no
O9 Cs1 O11 4_576 . 59.90(8) no
O2 Cs1 O11 . . 90.58(7) no
O3 Cs1 O11 4_566 . 134.41(7) no
O7 Cs1 O11 . . 82.92(8) no
O14 Cs1 O11 . . 49.28(7) no
O4 Cs1 O11 4_566 . 148.40(8) no
O8 Cs1 O11 . . 48.23(7) no
O5 Cs1 O11 . . 127.92(7) no
O6 Cs1 O1 3_666 4_566 121.49(10) no
O9 Cs1 O1 4_576 4_566 94.98(8) no
O2 Cs1 O1 . 4_566 76.25(9) no
O3 Cs1 O1 4_566 4_566 46.46(7) no
O7 Cs1 O1 . 4_566 137.36(8) no
O14 Cs1 O1 . 4_566 59.38(7) no
O4 Cs1 O1 4_566 4_566 46.28(8) no
O8 Cs1 O1 . 4_566 151.29(7) no
O5 Cs1 O1 . 4_566 94.98(7) no
O11 Cs1 O1 . 4_566 108.64(7) no
O6 Cs1 Mo1 3_666 . 120.09(9) no
O9 Cs1 Mo1 4_576 . 159.26(7) no
O2 Cs1 Mo1 . . 24.65(6) no
O3 Cs1 Mo1 4_566 . 28.51(5) no
O7 Cs1 Mo1 . . 71.16(6) no
O14 Cs1 Mo1 . . 94.78(5) no
O4 Cs1 Mo1 4_566 . 76.20(5) no
O8 Cs1 Mo1 . . 133.93(6) no
O5 Cs1 Mo1 . . 36.02(5) no
O11 Cs1 Mo1 . . 115.03(5) no
O1 Cs1 Mo1 4_566 . 66.76(6) no
O13 Cs2 O7 3_566 . 129.89(9) no
O13 Cs2 O14 3_566 1_554 85.94(9) no
O7 Cs2 O14 . 1_554 119.24(11) no
O13 Cs2 O2 3_566 . 65.62(9) no
O7 Cs2 O2 . . 64.33(9) no
O14 Cs2 O2 1_554 . 122.34(8) no
O13 Cs2 O10 3_566 4_575 137.06(8) no
O7 Cs2 O10 . 4_575 83.97(8) no
O14 Cs2 O10 1_554 4_575 100.07(7) no
O2 Cs2 O10 . 4_575 135.30(8) no
O13 Cs2 O9 3_566 4_575 152.85(9) no
O7 Cs2 O9 . 4_575 70.83(10) no
O14 Cs2 O9 1_554 4_575 67.21(9) no
O2 Cs2 O9 . 4_575 132.08(9) no
O10 Cs2 O9 4_575 4_575 50.18(8) no
O13 Cs2 O11 3_566 . 97.72(8) no
O7 Cs2 O11 . . 91.10(10) no
O14 Cs2 O11 1_554 . 136.76(9) no
O2 Cs2 O11 . . 97.66(8) no
O10 Cs2 O11 4_575 . 50.00(7) no
O9 Cs2 O11 4_575 . 99.24(8) no
O13 Cs2 O1 3_566 4_565 70.28(10) no
O7 Cs2 O1 . 4_565 81.08(9) no
O14 Cs2 O1 1_554 4_565 66.35(8) no
O2 Cs2 O1 . 4_565 57.25(9) no
O10 Cs2 O1 4_575 4_565 150.60(8) no
O9 Cs2 O1 4_575 4_565 100.78(8) no
O11 Cs2 O1 . 4_565 154.70(8) no
O13 Cs2 O12 3_566 4_575 109.94(8) no
O7 Cs2 O12 . 4_575 119.70(9) no
O14 Cs2 O12 1_554 4_575 51.67(8) no
O2 Cs2 O12 . 4_575 173.58(8) no
O10 Cs2 O12 4_575 4_575 51.13(7) no
O9 Cs2 O12 4_575 4_575 50.16(8) no
O11 Cs2 O12 . 4_575 87.44(8) no
O1 Cs2 O12 4_565 4_575 117.36(8) no
O13 Cs2 Mo4 3_566 1_554 100.22(6) no
O7 Cs2 Mo4 . 1_554 120.87(8) no
O14 Cs2 Mo4 1_554 1_554 25.10(5) no
O2 Cs2 Mo4 . 1_554 147.40(6) no
O10 Cs2 Mo4 4_575 1_554 75.54(5) no
O9 Cs2 Mo4 4_575 1_554 53.38(6) no
O11 Cs2 Mo4 . 1_554 113.75(6) no
O1 Cs2 Mo4 4_565 1_554 90.69(6) no
O12 Cs2 Mo4 4_575 1_554 26.76(5) no
O13 Cs2 Mo3 3_566 4_575 146.53(6) no
O7 Cs2 Mo3 . 4_575 83.57(6) no
O14 Cs2 Mo3 1_554 4_575 75.80(6) no
O2 Cs2 Mo3 . 4_575 147.66(7) no
O10 Cs2 Mo3 4_575 4_575 28.26(5) no
O9 Cs2 Mo3 4_575 4_575 24.41(6) no
O11 Cs2 Mo3 . 4_575 78.20(5) no
O1 Cs2 Mo3 4_565 4_575 124.20(6) no
O12 Cs2 Mo3 4_575 4_575 37.31(5) no
Mo4 Cs2 Mo3 1_554 4_575 53.925(7) no
O13 Cs2 Cs1 3_566 . 96.85(6) no
O7 Cs2 Cs1 . . 49.72(8) no
O14 Cs2 Cs1 1_554 . 166.70(7) no
O2 Cs2 Cs1 . . 48.86(6) no
O10 Cs2 Cs1 4_575 . 86.77(5) no
O9 Cs2 Cs1 4_575 . 110.20(6) no
O11 Cs2 Cs1 . . 55.90(6) no
O1 Cs2 Cs1 4_565 . 102.27(6) no
O12 Cs2 Cs1 4_575 . 137.50(5) no
Mo4 Cs2 Cs1 1_554 . 161.304(9) no
Mo3 Cs2 Cs1 4_575 . 107.381(9) no
O14 Cs3 O13 . 3_566 89.00(9) no
O14 Cs3 O13 . 2_546 149.50(9) no
O13 Cs3 O13 3_566 2_546 121.26(9) no
O14 Cs3 O1 . 4_566 68.85(9) no
O13 Cs3 O1 3_566 4_566 139.50(9) no
O13 Cs3 O1 2_546 4_566 87.47(9) no
O14 Cs3 O12 . 2_546 86.06(9) no
O13 Cs3 O12 3_566 2_546 124.28(8) no
O13 Cs3 O12 2_546 2_546 74.09(8) no
O1 Cs3 O12 4_566 2_546 88.81(8) no
O14 Cs3 O12 . 3_566 146.68(9) no
O13 Cs3 O12 3_566 3_566 75.80(8) no
O13 Cs3 O12 2_546 3_566 51.85(8) no
O1 Cs3 O12 4_566 3_566 139.26(9) no
O12 Cs3 O12 2_546 3_566 78.83(8) no
O14 Cs3 O2 . . 82.78(10) no
O13 Cs3 O2 3_566 . 62.64(8) no
O13 Cs3 O2 2_546 . 113.03(8) no
O1 Cs3 O2 4_566 . 80.68(9) no
O12 Cs3 O2 2_546 . 166.83(8) no
O12 Cs3 O2 3_566 . 114.33(8) no
O14 Cs3 O1 . . 124.11(10) no
O13 Cs3 O1 3_566 . 86.46(9) no
O13 Cs3 O1 2_546 . 66.54(8) no
O1 Cs3 O1 4_566 . 79.58(8) no
O12 Cs3 O1 2_546 . 139.25(8) no
O12 Cs3 O1 3_566 . 84.95(8) no
O2 Cs3 O1 . . 46.50(8) no
O14 Cs3 Mo4 . 2_546 151.75(8) no
O13 Cs3 Mo4 3_566 2_546 103.26(6) no
O13 Cs3 Mo4 2_546 2_546 26.87(5) no
O1 Cs3 Mo4 4_566 2_546 112.19(7) no
O12 Cs3 Mo4 2_546 2_546 65.95(6) no
O12 Cs3 Mo4 3_566 2_546 27.79(5) no
O2 Cs3 Mo4 . 2_546 125.47(6) no
O1 Cs3 Mo4 . 2_546 82.51(6) no
O14 Cs3 Mo1 . . 99.68(8) no
O13 Cs3 Mo1 3_566 . 81.13(6) no
O13 Cs3 Mo1 2_546 . 89.55(6) no
O1 Cs3 Mo1 4_566 . 70.39(6) no
O12 Cs3 Mo1 2_546 . 154.26(6) no
O12 Cs3 Mo1 3_566 . 106.83(5) no
O2 Cs3 Mo1 . . 24.85(6) no
O1 Cs3 Mo1 . . 24.73(6) no
Mo4 Cs3 Mo1 2_546 . 107.241(10) no
O14 Cs3 Cs3 . 4_565 134.66(7) no
O13 Cs3 Cs3 3_566 4_565 49.55(6) no
O13 Cs3 Cs3 2_546 4_565 75.11(6) no
O1 Cs3 Cs3 4_566 4_565 128.41(6) no
O12 Cs3 Cs3 2_546 4_565 129.59(5) no
O12 Cs3 Cs3 3_566 4_565 50.77(5) no
O2 Cs3 Cs3 . 4_565 63.58(6) no
O1 Cs3 Cs3 . 4_565 48.87(6) no
Mo4 Cs3 Cs3 2_546 4_565 68.473(9) no
Mo1 Cs3 Cs3 . 4_565 61.498(7) no
O14 Cs3 Cs3 . 4_566 103.26(7) no
O13 Cs3 Cs3 3_566 4_566 166.01(6) no
O13 Cs3 Cs3 2_546 4_566 46.24(6) no
O1 Cs3 Cs3 4_566 4_566 53.33(7) no
O12 Cs3 Cs3 2_546 4_566 51.35(6) no
O12 Cs3 Cs3 3_566 4_566 90.22(5) no
O2 Cs3 Cs3 . 4_566 124.92(5) no
O1 Cs3 Cs3 . 4_566 92.04(6) no
Mo4 Cs3 Cs3 2_546 4_566 62.765(9) no
Mo1 Cs3 Cs3 . 4_566 103.023(8) no
Cs3 Cs3 Cs3 4_565 4_566 120.527(13) no
O7 Cs4 O4 3_666 4_566 114.58(9) no
O7 Cs4 O5 3_666 . 100.00(10) no
O4 Cs4 O5 4_566 . 88.41(9) no
O7 Cs4 O8 3_666 3_666 69.28(10) no
O4 Cs4 O8 4_566 3_666 170.27(8) no
O5 Cs4 O8 . 3_666 82.04(8) no
O7 Cs4 O8 3_666 2_646 105.69(9) no
O4 Cs4 O8 4_566 2_646 110.39(9) no
O5 Cs4 O8 . 2_646 137.17(9) no
O8 Cs4 O8 3_666 2_646 75.95(7) no
O7 Cs4 O5 3_666 4_566 167.49(9) no
O4 Cs4 O5 4_566 4_566 53.45(8) no
O5 Cs4 O5 . 4_566 84.20(8) no
O8 Cs4 O5 3_666 4_566 123.15(8) no
O8 Cs4 O5 2_646 4_566 78.06(8) no
O7 Cs4 O6 3_666 1_556 78.31(10) no
O4 Cs4 O6 4_566 1_556 50.49(8) no
O5 Cs4 O6 . 1_556 129.79(9) no
O8 Cs4 O6 3_666 1_556 138.53(8) no
O8 Cs4 O6 2_646 1_556 89.16(9) no
O5 Cs4 O6 4_566 1_556 89.93(8) no
O7 Cs4 O9 3_666 2_646 64.93(10) no
O4 Cs4 O9 4_566 2_646 109.31(8) no
O5 Cs4 O9 . 2_646 160.12(8) no
O8 Cs4 O9 3_666 2_646 80.42(8) no
O8 Cs4 O9 2_646 2_646 45.60(8) no
O5 Cs4 O9 4_566 2_646 113.35(7) no
O6 Cs4 O9 1_556 2_646 62.39(7) no
O7 Cs4 O3 3_666 4_566 130.64(8) no
O4 Cs4 O3 4_566 4_566 45.87(7) no
O5 Cs4 O3 . 4_566 47.32(7) no
O8 Cs4 O3 3_666 4_566 124.58(7) no
O8 Cs4 O3 2_646 4_566 123.36(7) no
O5 Cs4 O3 4_566 4_566 45.74(7) no
O6 Cs4 O3 1_556 4_566 96.05(7) no
O9 Cs4 O3 2_646 4_566 152.50(7) no
O7 Cs4 O6 3_666 3_666 48.69(9) no
O4 Cs4 O6 4_566 3_666 70.05(8) no
O5 Cs4 O6 . 3_666 80.08(9) no
O8 Cs4 O6 3_666 3_666 109.85(9) no
O8 Cs4 O6 2_646 3_666 141.99(8) no
O5 Cs4 O6 4_566 3_666 121.51(8) no
O6 Cs4 O6 1_556 3_666 61.11(11) no
O9 Cs4 O6 2_646 3_666 97.16(8) no
O3 Cs4 O6 4_566 3_666 85.35(7) no
O7 Cs4 Mo2 3_666 1_556 98.07(8) no
O4 Cs4 Mo2 4_566 1_556 25.26(6) no
O5 Cs4 Mo2 . 1_556 110.76(6) no
O8 Cs4 Mo2 3_666 1_556 163.88(6) no
O8 Cs4 Mo2 2_646 1_556 98.98(6) no
O5 Cs4 Mo2 4_566 1_556 69.46(5) no
O6 Cs4 Mo2 1_556 1_556 25.36(6) no
O9 Cs4 Mo2 2_646 1_556 85.17(5) no
O3 Cs4 Mo2 4_566 1_556 71.09(4) no
O6 Cs4 Mo2 3_666 1_556 64.72(6) no
O7 Cs4 Mo2 3_666 3_666 23.47(7) no
O4 Cs4 Mo2 4_566 3_666 92.40(6) no
O5 Cs4 Mo2 . 3_666 92.39(6) no
O8 Cs4 Mo2 3_666 3_666 89.89(7) no
O8 Cs4 Mo2 2_646 3_666 123.40(6) no
O5 Cs4 Mo2 4_566 3_666 145.68(6) no
O6 Cs4 Mo2 1_556 3_666 66.27(7) no
O9 Cs4 Mo2 2_646 3_666 78.32(5) no
O3 Cs4 Mo2 4_566 3_666 109.89(4) no
O6 Cs4 Mo2 3_666 3_666 25.40(5) no
Mo2 Cs4 Mo2 1_556 3_666 80.096(9) no
O1 Mo1 O2 . . 102.21(18) no
O1 Mo1 O3 . . 98.78(14) no
O2 Mo1 O3 . . 98.56(13) no
O1 Mo1 O3 . 4_566 100.24(14) no
O2 Mo1 O3 . 4_566 95.18(13) no
O3 Mo1 O3 . 4_566 153.56(16) no
O1 Mo1 O4 . . 90.54(17) no
O2 Mo1 O4 . . 167.15(15) no
O3 Mo1 O4 . . 80.77(11) no
O3 Mo1 O4 4_566 . 80.85(11) no
O1 Mo1 O5 . . 170.92(16) no
O2 Mo1 O5 . . 86.84(14) no
O3 Mo1 O5 . . 78.97(11) no
O3 Mo1 O5 4_566 . 79.36(11) no
O4 Mo1 O5 . . 80.43(13) no
O1 Mo1 Cs1 . . 125.61(13) no
O2 Mo1 Cs1 . . 49.44(11) no
O3 Mo1 Cs1 . . 126.99(8) no
O3 Mo1 Cs1 4_566 . 51.22(8) no
O4 Mo1 Cs1 . . 121.13(9) no
O5 Mo1 Cs1 . . 61.12(8) no
O1 Mo1 Cs3 . . 56.85(13) no
O2 Mo1 Cs3 . . 54.69(12) no
O3 Mo1 Cs3 . . 130.26(8) no
O3 Mo1 Cs3 4_566 . 75.92(8) no
O4 Mo1 Cs3 . . 134.63(9) no
O5 Mo1 Cs3 . . 131.06(8) no
Cs1 Mo1 Cs3 . . 70.452(8) no
O1 Mo1 Cs1 . 4_565 63.38(13) no
O2 Mo1 Cs1 . 4_565 133.12(11) no
O3 Mo1 Cs1 . 4_565 46.80(8) no
O3 Mo1 Cs1 4_566 4_565 130.18(8) no
O4 Mo1 Cs1 . 4_565 54.56(9) no
O5 Mo1 Cs1 . 4_565 109.87(8) no
Cs1 Mo1 Cs1 . 4_565 170.979(12) no
Cs3 Mo1 Cs1 . 4_565 118.424(10) no
O1 Mo1 Cs3 . 4_565 44.52(12) no
O2 Mo1 Cs3 . 4_565 72.21(11) no
O3 Mo1 Cs3 . 4_565 71.79(8) no
O3 Mo1 Cs3 4_566 4_565 134.27(8) no
O4 Mo1 Cs3 . 4_565 119.19(9) no
O5 Mo1 Cs3 . 4_565 140.47(7) no
Cs1 Mo1 Cs3 . 4_565 118.793(10) no
Cs3 Mo1 Cs3 . 4_565 60.737(7) no
Cs1 Mo1 Cs3 4_565 4_565 67.430(7) no
O1 Mo1 Cs4 . 4_565 122.21(13) no
O2 Mo1 Cs4 . 4_565 128.62(12) no
O3 Mo1 Cs4 . 4_565 53.57(8) no
O3 Mo1 Cs4 4_566 4_565 100.43(8) no
O4 Mo1 Cs4 . 4_565 41.56(9) no
O5 Mo1 Cs4 . 4_565 49.50(8) no
Cs1 Mo1 Cs4 . 4_565 109.256(9) no
Cs3 Mo1 Cs4 . 4_565 175.644(11) no
Cs1 Mo1 Cs4 4_565 4_565 62.032(7) no
Cs3 Mo1 Cs4 4_565 4_565 122.087(10) no
O6 Mo2 O7 . . 108.57(18) no
O6 Mo2 O5 . . 111.24(16) no
O7 Mo2 O5 . . 109.50(17) no
O6 Mo2 O4 . 4_565 107.35(19) no
O7 Mo2 O4 . 4_565 110.61(19) no
O5 Mo2 O4 . 4_565 109.54(14) no
O6 Mo2 Cs1 . . 118.83(14) no
O7 Mo2 Cs1 . . 49.50(14) no
O5 Mo2 Cs1 . . 60.60(11) no
O4 Mo2 Cs1 4_565 . 133.32(12) no
O6 Mo2 Cs4 . 1_554 59.51(14) no
O7 Mo2 Cs4 . 1_554 129.67(14) no
O5 Mo2 Cs4 . 1_554 120.47(11) no
O4 Mo2 Cs4 4_565 1_554 48.20(12) no
Cs1 Mo2 Cs4 . 1_554 178.145(10) no
O6 Mo2 Cs4 . 3_666 65.81(15) no
O7 Mo2 Cs4 . 3_666 43.27(12) no
O5 Mo2 Cs4 . 3_666 131.64(10) no
O4 Mo2 Cs4 4_565 3_666 117.36(10) no
Cs1 Mo2 Cs4 . 3_666 78.449(8) no
Cs4 Mo2 Cs4 1_554 3_666 99.904(9) no
O6 Mo2 Cs4 . 4_565 79.20(15) no
O7 Mo2 Cs4 . 4_565 164.88(14) no
O5 Mo2 Cs4 . 4_565 55.40(11) no
O4 Mo2 Cs4 4_565 4_565 78.15(12) no
Cs1 Mo2 Cs4 . 4_565 115.463(10) no
Cs4 Mo2 Cs4 1_554 4_565 65.413(7) no
Cs4 Mo2 Cs4 3_666 4_565 144.418(8) no
O6 Mo2 Cs2 . . 140.26(14) no
O7 Mo2 Cs2 . . 36.71(13) no
O5 Mo2 Cs2 . . 101.68(11) no
O4 Mo2 Cs2 4_565 . 80.69(13) no
Cs1 Mo2 Cs2 . . 59.960(7) no
Cs4 Mo2 Cs2 1_554 . 120.590(10) no
Cs4 Mo2 Cs2 3_666 . 75.860(8) no
Cs4 Mo2 Cs2 4_565 . 139.720(9) no
O6 Mo2 Cs1 . 1_554 99.34(13) no
O7 Mo2 Cs1 . 1_554 73.16(15) no
O5 Mo2 Cs1 . 1_554 145.69(10) no
O4 Mo2 Cs1 4_565 1_554 43.78(11) no
Cs1 Mo2 Cs1 . 1_554 117.457(9) no
Cs4 Mo2 Cs1 1_554 1_554 62.666(8) no
Cs4 Mo2 Cs1 3_666 1_554 74.689(8) no
Cs4 Mo2 Cs1 4_565 1_554 119.198(9) no
Cs2 Mo2 Cs1 . 1_554 59.127(7) no
O6 Mo2 Cs4 . . 79.34(13) no
O7 Mo2 Cs4 . . 106.21(15) no
O5 Mo2 Cs4 . . 35.95(10) no
O4 Mo2 Cs4 4_565 . 137.56(11) no
Cs1 Mo2 Cs4 . . 62.593(8) no
Cs4 Mo2 Cs4 1_554 . 117.224(10) no
Cs4 Mo2 Cs4 3_666 . 103.768(8) no
Cs4 Mo2 Cs4 4_565 . 61.678(7) no
Cs2 Mo2 Cs4 . . 121.316(9) no
Cs1 Mo2 Cs4 1_554 . 178.321(9) no
O8 Mo3 O9 . . 102.75(17) no
O8 Mo3 O10 . . 100.10(13) no
O9 Mo3 O10 . . 94.25(13) no
O8 Mo3 O10 . 4_575 99.62(14) no
O9 Mo3 O10 . 4_575 97.93(13) no
O10 Mo3 O10 . 4_575 153.87(15) no
O8 Mo3 O11 . . 92.71(15) no
O9 Mo3 O11 . . 164.44(15) no
O10 Mo3 O11 . . 81.06(11) no
O10 Mo3 O11 4_575 . 81.05(11) no
O8 Mo3 O12 . . 173.64(14) no
O9 Mo3 O12 . . 83.33(14) no
O10 Mo3 O12 . . 81.12(11) no
O10 Mo3 O12 4_575 . 77.47(11) no
O11 Mo3 O12 . . 81.29(12) no
O8 Mo3 Cs2 . 4_576 126.32(12) no
O9 Mo3 Cs2 . 4_576 49.33(11) no
O10 Mo3 Cs2 . 4_576 50.81(8) no
O10 Mo3 Cs2 4_575 4_576 125.56(8) no
O11 Mo3 Cs2 . 4_576 119.07(8) no
O12 Mo3 Cs2 . 4_576 59.18(8) no
O8 Mo3 Cs4 . 2_656 49.30(12) no
O9 Mo3 Cs4 . 2_656 61.87(12) no
O10 Mo3 Cs4 . 2_656 77.07(8) no
O10 Mo3 Cs4 4_575 2_656 129.03(8) no
O11 Mo3 Cs4 . 2_656 130.31(9) no
O12 Mo3 Cs4 . 2_656 136.77(8) no
Cs2 Mo3 Cs4 4_576 2_656 78.206(8) no
O8 Mo3 Cs2 . . 78.72(12) no
O9 Mo3 Cs2 . . 138.39(10) no
O10 Mo3 Cs2 . . 126.81(8) no
O10 Mo3 Cs2 4_575 . 42.28(8) no
O11 Mo3 Cs2 . . 46.33(8) no
O12 Mo3 Cs2 . . 95.53(8) no
Cs2 Mo3 Cs2 4_576 . 154.403(12) no
Cs4 Mo3 Cs2 2_656 . 127.370(10) no
O8 Mo3 Cs4 . 3_666 38.27(11) no
O9 Mo3 Cs4 . 3_666 83.72(12) no
O10 Mo3 Cs4 . 3_666 134.94(8) no
O10 Mo3 Cs4 4_575 3_666 69.67(8) no
O11 Mo3 Cs4 . 3_666 110.12(9) no
O12 Mo3 Cs4 . 3_666 142.46(7) no
Cs2 Mo3 Cs4 4_576 3_666 129.825(10) no
Cs4 Mo3 Cs4 2_656 3_666 62.314(7) no
Cs2 Mo3 Cs4 . 3_666 72.097(8) no
O8 Mo3 Cs1 . . 42.01(12) no
O9 Mo3 Cs1 . . 144.02(12) no
O10 Mo3 Cs1 . . 87.41(8) no
O10 Mo3 Cs1 4_575 . 95.96(8) no
O11 Mo3 Cs1 . . 51.05(9) no
O12 Mo3 Cs1 . . 132.21(8) no
Cs2 Mo3 Cs1 4_576 . 137.086(10) no
Cs4 Mo3 Cs1 2_656 . 83.697(8) no
Cs2 Mo3 Cs1 . . 56.212(7) no
Cs4 Mo3 Cs1 3_666 . 70.347(7) no
O13 Mo4 O14 . . 110.39(17) no
O13 Mo4 O12 . 4_576 108.17(15) no
O14 Mo4 O12 . 4_576 109.63(16) no
O13 Mo4 O11 . . 106.91(16) no
O14 Mo4 O11 . . 108.87(17) no
O12 Mo4 O11 4_576 . 112.84(14) no
O13 Mo4 Cs3 . 2_556 55.89(11) no
O14 Mo4 Cs3 . 2_556 151.86(13) no
O12 Mo4 Cs3 4_576 2_556 60.62(11) no
O11 Mo4 Cs3 . 2_556 99.02(11) no
O13 Mo4 Cs2 . 1_556 131.43(12) no
O14 Mo4 Cs2 . 1_556 49.31(12) no
O12 Mo4 Cs2 4_576 1_556 60.85(11) no
O11 Mo4 Cs2 . 1_556 121.13(11) no
Cs3 Mo4 Cs2 2_556 1_556 117.933(11) no
O13 Mo4 Cs1 . . 146.54(11) no
O14 Mo4 Cs1 . . 54.06(13) no
O12 Mo4 Cs1 4_576 . 105.17(10) no
O11 Mo4 Cs1 . . 61.30(11) no
Cs3 Mo4 Cs1 2_556 . 150.900(10) no
Cs2 Mo4 Cs1 1_556 . 64.977(8) no
O13 Mo4 Cs3 . 3_566 39.11(12) no
O14 Mo4 Cs3 . 3_566 124.71(12) no
O12 Mo4 Cs3 4_576 3_566 122.59(11) no
O11 Mo4 Cs3 . 3_566 67.83(11) no
Cs3 Mo4 Cs3 2_556 3_566 62.709(7) no
Cs2 Mo4 Cs3 1_556 3_566 169.539(10) no
Cs1 Mo4 Cs3 . 3_566 120.154(10) no
O13 Mo4 Cs2 . 3_566 36.57(11) no
O14 Mo4 Cs2 . 3_566 76.44(13) no
O12 Mo4 Cs2 4_576 3_566 108.62(10) no
O11 Mo4 Cs2 . 3_566 132.68(10) no
Cs3 Mo4 Cs2 2_556 3_566 82.051(8) no
Cs2 Mo4 Cs2 1_556 3_566 98.356(9) no
Cs1 Mo4 Cs2 . 3_566 126.987(10) no
Cs3 Mo4 Cs2 3_566 3_566 71.231(7) no
O13 Mo4 Cs2 . . 91.65(12) no
O14 Mo4 Cs2 . . 81.28(13) no
O12 Mo4 Cs2 4_576 . 151.19(10) no
O11 Mo4 Cs2 . . 39.42(10) no
Cs3 Mo4 Cs2 2_556 . 120.565(10) no
Cs2 Mo4 Cs2 1_556 . 120.395(10) no
Cs1 Mo4 Cs2 . . 58.791(7) no
Cs3 Mo4 Cs2 3_566 . 62.150(8) no
Cs2 Mo4 Cs2 3_566 . 99.774(9) no
O13 Mo4 Cs3 . . 89.49(11) no
O14 Mo4 Cs3 . . 25.02(12) no
O12 Mo4 Cs3 4_576 . 131.50(10) no
O11 Mo4 Cs3 . . 103.75(10) no
Cs3 Mo4 Cs3 2_556 . 143.046(8) no
Cs2 Mo4 Cs3 1_556 . 73.462(8) no
Cs1 Mo4 Cs3 . . 65.880(7) no
Cs3 Mo4 Cs3 3_566 . 99.818(8) no
Cs2 Mo4 Cs3 3_566 . 61.113(7) no
Cs2 Mo4 Cs3 . . 67.294(7) no
O13 Mo4 Cs3 . 3_567 80.46(12) no
O14 Mo4 Cs3 . 3_567 95.89(13) no
O12 Mo4 Cs3 4_576 3_567 38.56(10) no
O11 Mo4 Cs3 . 3_567 148.93(10) no
Cs3 Mo4 Cs3 2_556 3_567 59.432(7) no
Cs2 Mo4 Cs3 1_556 3_567 62.622(8) no
Cs1 Mo4 Cs3 . 3_567 126.759(10) no
Cs3 Mo4 Cs3 3_566 3_567 113.085(10) no
Cs2 Mo4 Cs3 3_566 3_567 70.385(7) no
Cs2 Mo4 Cs3 . 3_567 170.159(9) no
Cs3 Mo4 Cs3 . 3_567 106.493(8) no
Mo1 O1 Cs3 . 4_565 113.57(16) no
Mo1 O1 Cs2 . 4_566 140.98(19) no
Cs3 O1 Cs2 4_565 4_566 101.97(9) no
Mo1 O1 Cs3 . . 98.41(15) no
Cs3 O1 Cs3 4_565 . 77.80(9) no
Cs2 O1 Cs3 4_566 . 104.53(10) no
Mo1 O1 Cs1 . 4_565 92.25(14) no
Cs3 O1 Cs1 4_565 4_565 83.70(8) no
Cs2 O1 Cs1 4_566 4_565 75.64(8) no
Cs3 O1 Cs1 . 4_565 161.14(11) no
Mo1 O2 Cs2 . . 159.16(17) no
Mo1 O2 Cs1 . . 105.91(14) no
Cs2 O2 Cs1 . . 82.87(8) no
Mo1 O2 Cs3 . . 100.46(14) no
Cs2 O2 Cs3 . . 98.24(9) no
Cs1 O2 Cs3 . . 90.75(8) no
Mo1 O3 Mo1 . 4_565 140.66(15) no
Mo1 O3 Cs1 . 4_565 107.00(10) no
Mo1 O3 Cs1 4_565 4_565 100.26(10) no
Mo1 O3 Cs4 . 4_565 101.33(9) no
Mo1 O3 Cs4 4_565 4_565 110.65(10) no
Cs1 O3 Cs4 4_565 4_565 80.95(6) no
Mo2 O4 Mo1 4_566 . 134.74(18) no
Mo2 O4 Cs4 4_566 4_565 106.54(15) no
Mo1 O4 Cs4 . 4_565 110.68(12) no
Mo2 O4 Cs1 4_566 4_565 114.66(14) no
Mo1 O4 Cs1 . 4_565 93.40(11) no
Cs4 O4 Cs1 4_565 4_565 85.33(8) no
Mo2 O5 Mo1 . . 119.72(15) no
Mo2 O5 Cs4 . . 124.70(14) no
Mo1 O5 Cs4 . . 114.32(11) no
Mo2 O5 Cs4 . 4_565 98.89(13) no
Mo1 O5 Cs4 . 4_565 98.63(10) no
Cs4 O5 Cs4 . 4_565 83.53(7) no
Mo2 O5 Cs1 . . 93.03(12) no
Mo1 O5 Cs1 . . 82.86(9) no
Cs4 O5 Cs1 . . 82.46(7) no
Cs4 O5 Cs1 4_565 . 165.20(10) no
Mo2 O6 Cs1 . 3_666 157.6(2) no
Mo2 O6 Cs4 . 1_554 95.13(16) no
Cs1 O6 Cs4 3_666 1_554 107.04(11) no
Mo2 O6 Cs4 . 3_666 88.79(16) no
Cs1 O6 Cs4 3_666 3_666 83.27(10) no
Cs4 O6 Cs4 1_554 3_666 118.89(11) no
Mo2 O7 Cs4 . 3_666 113.26(17) no
Mo2 O7 Cs2 . . 123.17(17) no
Cs4 O7 Cs2 3_666 . 114.90(11) no
Mo2 O7 Cs1 . . 105.78(17) no
Cs4 O7 Cs1 3_666 . 110.79(12) no
Cs2 O7 Cs1 . . 83.50(9) no
Mo3 O8 Cs4 . 3_666 122.43(15) no
Mo3 O8 Cs4 . 2_656 107.17(15) no
Cs4 O8 Cs4 3_666 2_656 85.58(8) no
Mo3 O8 Cs1 . . 118.42(15) no
Cs4 O8 Cs1 3_666 . 100.80(9) no
Cs4 O8 Cs1 2_656 . 118.70(10) no
Mo3 O9 Cs1 . 4_575 157.16(16) no
Mo3 O9 Cs2 . 4_576 106.26(13) no
Cs1 O9 Cs2 4_575 4_576 88.52(9) no
Mo3 O9 Cs4 . 2_656 93.30(13) no
Cs1 O9 Cs4 4_575 2_656 102.09(9) no
Cs2 O9 Cs4 4_576 2_656 97.54(8) no
Mo3 O10 Mo3 . 4_576 139.48(14) no
Mo3 O10 Cs2 . 4_576 100.93(10) no
Mo3 O10 Cs2 4_576 4_576 113.38(11) no
Mo4 O11 Mo3 . . 136.14(16) no
Mo4 O11 Cs2 . . 119.84(13) no
Mo3 O11 Cs2 . . 104.00(10) no
Mo4 O11 Cs1 . . 92.40(12) no
Mo3 O11 Cs1 . . 100.15(11) no
Cs2 O11 Cs1 . . 75.53(7) no
Mo4 O12 Mo3 4_575 . 116.51(15) no
Mo4 O12 Cs3 4_575 2_556 121.80(14) no
Mo3 O12 Cs3 . 2_556 120.10(11) no
Mo4 O12 Cs3 4_575 3_566 91.59(12) no
Mo3 O12 Cs3 . 3_566 113.79(11) no
Cs3 O12 Cs3 2_556 3_566 77.87(7) no
Mo4 O12 Cs2 4_575 4_576 92.39(12) no
Mo3 O12 Cs2 . 4_576 83.51(9) no
Cs3 O12 Cs2 2_556 4_576 81.65(7) no
Cs3 O12 Cs2 3_566 4_576 158.00(10) no
Mo4 O13 Cs2 . 3_566 123.36(16) no
Mo4 O13 Cs3 . 3_566 119.62(16) no
Cs2 O13 Cs3 3_566 3_566 108.09(9) no
Mo4 O13 Cs3 . 2_556 97.23(13) no
Cs2 O13 Cs3 3_566 2_556 117.06(11) no
Cs3 O13 Cs3 3_566 2_556 84.21(9) no
Mo4 O14 Cs3 . . 140.61(18) no
Mo4 O14 Cs2 . 1_556 105.59(14) no
Cs3 O14 Cs2 . 1_556 112.08(10) no
Mo4 O14 Cs1 . . 100.89(15) no
Cs3 O14 Cs1 . . 94.48(10) no
Cs2 O14 Cs1 1_556 . 83.51(9) no
data_global
_journal_date_recd_electronic 2006-03-31
_journal_date_accepted 2006-04-24
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_issue 7
_journal_page_first i53
_journal_page_last i56
_journal_paper_category FI
_journal_coeditor_code IZ3004
_publ_contact_author_name 'Professor Sergey F. Solodovnikov'
_publ_contact_author_address
;
Nikolaev Institute of Inorganic Chemistry
SB Russian Academy of Sciences
Academician Lavrentiev Avenue 3
Novosibirsk 630090
Russia
;
_publ_contact_author_email solod@che.nsk.su
_publ_contact_author_fax '+7 (383) 3309489'
_publ_contact_author_phone '+7 (383) 3309466'
_publ_section_title
;
Rubidium dimolybdate, Rb~2~Mo~2~O~7~, and caesium dimolybdate, Cs~2~Mo~2~O~7~
;
loop_
_publ_author_name
_publ_author_address
'Solodovnikova, Zoya A.'
;
Nikolaev Institute of Inorganic Chemistry
SB Russian Academy of Sciences
Academician Lavrentiev Avenue 3
Novosibirsk 630090
Russian Federation
;
'Solodovnikov, Sergey F.'
;
Nikolaev Institute of Inorganic Chemistry
SB Russian Academy of Sciences
Academician Lavrentiev Avenue 3
Novosibirsk 630090
Russian Federation
;
_publ_section_synopsis
;
Rb~2~Mo~2~O~7~ and Cs~2~Mo~2~O~7~ represent new structure types with infinite
chains of linked MoO~4~ tetrahedra and MoO~6~ octahedra. The chains in
Cs~2~Mo~2~O~7~ resemble those in the Na~2~Mo~2~O~7~ structure. The
orthorhombic pseudosymmetry of Cs~2~Mo~2~O~7~ implies a possible
high-temperature transition <i>P</i>2~1~/<i>c</i> \\rightarrow <i>Pbca</i>.
;
