#------------------------------------------------------------------------------ #$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $ #$Revision: 288183 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563707.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1563707 loop_ _publ_author_name 'Khal-baeva, Klara M.' 'Solodovnikov, Sergey F.' 'Khaikina, Elena G.' 'Kadyrova, Yuliya M.' 'Solodovnikova, Zoya A.' 'Basovich, Olga M.' _publ_section_title ; Phase formation features in the systems M2MoO4--Fe2(MoO4)3 (M=Rb, Cs) and crystal structures of new double polymolybdates M3FeMo4O15 ; _journal_issue 3 _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 712 _journal_page_last 719 _journal_paper_doi 10.1016/j.jssc.2010.01.008 _journal_volume 183 _journal_year 2010 _chemical_formula_moiety 'Fe Mo4 O15, 3(Cs)' _chemical_formula_sum 'Cs3 Fe Mo4 O15' _chemical_formula_weight 1078.34 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.676(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.5500(9) _cell_length_b 9.9929(7) _cell_length_c 14.5128(11) _cell_measurement_temperature 293(2) _cell_volume 1674.9(2) _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT (Bruker, 2004)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker-Nonius X8 APEX CCD diffractometer' _diffrn_measurement_method '\f scans, frame data integration' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 15462 _diffrn_reflns_theta_full 30.66 _diffrn_reflns_theta_max 30.66 _diffrn_reflns_theta_min 1.40 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 10.249 _exptl_absorpt_correction_T_max 0.5783 _exptl_absorpt_correction_T_min 0.4272 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_crystal_colour yellow-orange _exptl_crystal_density_diffrn 4.276 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1916 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 4.908 _refine_diff_density_min -2.480 _refine_diff_density_rms 0.450 _refine_ls_extinction_coef 0.00058(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 213 _refine_ls_number_reflns 5079 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.0738 _refine_ls_R_factor_gt 0.0681 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+110.5411P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1590 _refine_ls_wR_factor_ref 0.1642 _reflns_number_gt 4673 _reflns_number_total 5079 _reflns_threshold_expression >2sigma(I) _cod_data_source_file JSSC-2010-183-712.CIF _cod_data_source_block Cs3FeMo4O15 _cod_depositor_comments ; The following automatic conversions were performed: data name '_atom_site_symetry_multiplicity' was replaced with '_atom_site_symmetry_multiplicity' as specified in the replacement file 'data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1563707 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs1 Cs 0.24230(8) 0.31955(8) 0.56084(6) 0.0218(2) Uani 1 1 d . . . Cs2 Cs 0.51342(11) 0.37641(10) 0.31476(6) 0.0314(2) Uani 1 1 d . . . Cs3 Cs 0.48984(10) -0.11310(10) 0.18193(6) 0.0281(2) Uani 1 1 d . . . Mo1 Mo 0.39319(9) 0.22446(10) 0.05858(8) 0.0128(2) Uani 1 1 d . . . Mo2 Mo 0.09173(9) 0.20394(11) 0.06972(8) 0.0149(2) Uani 1 1 d . . . Mo3 Mo 0.74273(9) 0.56485(11) 0.12589(7) 0.0134(2) Uani 1 1 d . . . Mo4 Mo 0.24114(10) 0.51804(12) 0.14400(7) 0.0166(2) Uani 1 1 d . . . Fe1 Fe 0.5000 0.5000 0.0000 0.0137(5) Uani 1 2 d S . . Fe2 Fe 0.0000 0.5000 0.0000 0.0142(5) Uani 1 2 d S . . O1 O 0.3813(9) 0.0650(9) 0.0139(7) 0.0204(19) Uani 1 1 d . . . O2 O 0.4716(9) 0.1972(10) 0.1582(8) 0.023(2) Uani 1 1 d . . . O3 O 0.5016(8) 0.3033(9) -0.0157(7) 0.0157(17) Uani 1 1 d . . . O4 O 0.2374(8) 0.2545(9) 0.1115(6) 0.0166(17) Uani 1 1 d . . . O5 O 0.3641(8) 0.4546(10) 0.0751(8) 0.022(2) Uani 1 1 d . . . O6 O 0.2682(10) 0.2725(10) -0.0788(8) 0.026(2) Uani 1 1 d . . . O7 O 0.1108(9) 0.0476(11) 0.0217(8) 0.024(2) Uani 1 1 d . . . O8 O -0.0003(9) 0.1800(11) 0.1610(7) 0.022(2) Uani 1 1 d . . . O9 O 0.0160(8) 0.3019(10) -0.0154(7) 0.0188(19) Uani 1 1 d . . . O10 O 0.7788(12) 0.5769(16) 0.2408(8) 0.042(3) Uani 1 1 d . . . O11 O 0.8499(9) 0.4712(11) 0.0667(9) 0.028(2) Uani 1 1 d . . . O12 O 0.6078(8) 0.4816(10) 0.1139(7) 0.0191(18) Uani 1 1 d . . . O13 O 0.2510(12) 0.6894(11) 0.1331(9) 0.035(3) Uani 1 1 d . . . O14 O 0.2646(10) 0.4812(12) 0.2583(7) 0.025(2) Uani 1 1 d . . . O15 O 0.0919(9) 0.4710(12) 0.1162(7) 0.025(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cs1 0.0246(4) 0.0147(4) 0.0259(4) 0.0005(3) -0.0021(3) 0.0008(3) Cs2 0.0555(7) 0.0222(4) 0.0165(4) -0.0017(3) -0.0047(4) 0.0068(4) Cs3 0.0455(6) 0.0220(4) 0.0171(4) 0.0005(3) 0.0075(4) 0.0059(4) Mo1 0.0123(4) 0.0100(4) 0.0162(5) -0.0020(4) 0.0002(4) 0.0005(3) Mo2 0.0138(5) 0.0141(5) 0.0168(5) -0.0028(4) -0.0004(4) -0.0007(4) Mo3 0.0145(5) 0.0128(4) 0.0130(4) -0.0014(3) 0.0004(4) 0.0002(4) Mo4 0.0166(5) 0.0198(5) 0.0134(5) 0.0028(4) 0.0035(4) 0.0027(4) Fe1 0.0136(11) 0.0099(11) 0.0175(12) 0.0012(9) 0.0020(9) -0.0025(9) Fe2 0.0146(11) 0.0091(11) 0.0189(12) 0.0001(9) 0.0018(9) 0.0021(9) O1 0.027(5) 0.009(4) 0.026(5) -0.004(4) 0.001(4) 0.001(4) O2 0.026(5) 0.013(4) 0.029(5) 0.002(4) -0.008(4) -0.002(4) O3 0.016(4) 0.011(4) 0.020(4) -0.001(3) 0.001(3) -0.001(3) O4 0.020(4) 0.012(4) 0.017(4) -0.004(3) 0.004(3) 0.000(3) O5 0.018(4) 0.013(4) 0.036(6) 0.005(4) 0.007(4) 0.001(3) O6 0.030(5) 0.009(4) 0.040(6) 0.004(4) -0.004(5) 0.000(4) O7 0.016(4) 0.020(5) 0.036(6) -0.005(4) -0.002(4) 0.007(4) O8 0.025(5) 0.023(5) 0.018(5) -0.003(4) 0.004(4) -0.002(4) O9 0.019(4) 0.018(5) 0.020(5) -0.004(4) -0.001(4) 0.005(4) O10 0.042(7) 0.065(10) 0.019(5) -0.006(6) -0.010(5) -0.003(7) O11 0.020(5) 0.016(5) 0.049(7) 0.003(5) 0.014(5) 0.003(4) O12 0.020(4) 0.019(4) 0.019(4) 0.001(4) -0.003(4) -0.001(4) O13 0.048(7) 0.016(5) 0.041(7) -0.007(5) 0.004(6) 0.003(5) O14 0.029(5) 0.032(6) 0.015(4) 0.004(4) -0.002(4) -0.004(5) O15 0.019(5) 0.037(6) 0.020(5) 0.000(4) -0.003(4) 0.005(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Cs1 O10 91.2(4) 2 3_666 O1 Cs1 O7 61.5(3) 2 2 O10 Cs1 O7 99.5(4) 3_666 2 O1 Cs1 O13 91.8(3) 2 2_545 O10 Cs1 O13 174.1(4) 3_666 2_545 O7 Cs1 O13 86.4(3) 2 2_545 O1 Cs1 O11 159.5(3) 2 4_566 O10 Cs1 O11 108.7(4) 3_666 4_566 O7 Cs1 O11 118.1(3) 2 4_566 O13 Cs1 O11 68.0(3) 2_545 4_566 O1 Cs1 O3 77.6(3) 2 4_566 O10 Cs1 O3 111.9(3) 3_666 4_566 O7 Cs1 O3 128.5(3) 2 4_566 O13 Cs1 O3 63.8(3) 2_545 4_566 O11 Cs1 O3 89.8(3) 4_566 4_566 O1 Cs1 O8 125.1(3) 2 4_666 O10 Cs1 O8 70.5(3) 3_666 4_666 O7 Cs1 O8 70.9(3) 2 4_666 O13 Cs1 O8 111.7(3) 2_545 4_666 O11 Cs1 O8 68.7(3) 4_566 4_666 O3 Cs1 O8 157.3(3) 4_566 4_666 O1 Cs1 O2 76.2(3) 2 4_566 O10 Cs1 O2 63.3(3) 3_666 4_566 O7 Cs1 O2 134.3(3) 2 4_566 O13 Cs1 O2 112.6(3) 2_545 4_566 O11 Cs1 O2 107.6(2) 4_566 4_566 O3 Cs1 O2 48.8(2) 4_566 4_566 O8 Cs1 O2 129.5(2) 4_666 4_566 O1 Cs1 O12 124.7(3) 2 4_566 O10 Cs1 O12 92.5(3) 3_666 4_566 O7 Cs1 O12 166.5(3) 2 4_566 O13 Cs1 O12 81.6(3) 2_545 4_566 O11 Cs1 O12 51.3(2) 4_566 4_566 O3 Cs1 O12 50.3(2) 4_566 4_566 O8 Cs1 O12 107.9(2) 4_666 4_566 O2 Cs1 O12 57.2(2) 4_566 4_566 O1 Cs1 O9 125.3(2) 2 4_666 O10 Cs1 O9 119.0(3) 3_666 4_666 O7 Cs1 O9 68.8(3) 2 4_666 O13 Cs1 O9 62.9(3) 2_545 4_666 O11 Cs1 O9 49.3(2) 4_566 4_666 O3 Cs1 O9 121.8(2) 4_566 4_666 O8 Cs1 O9 48.7(2) 4_666 4_666 O2 Cs1 O9 156.8(2) 4_566 4_666 O12 Cs1 O9 100.0(2) 4_566 4_666 O2 Cs2 O9 105.7(3) . 4_666 O2 Cs2 O8 133.5(3) . 2 O9 Cs2 O8 119.2(3) 4_666 2 O2 Cs2 O14 82.0(3) . . O9 Cs2 O14 113.9(3) 4_666 . O8 Cs2 O14 69.8(3) 2 . O2 Cs2 O7 144.4(3) . 2 O9 Cs2 O7 73.6(3) 4_666 2 O8 Cs2 O7 51.3(3) 2 2 O14 Cs2 O7 67.0(3) . 2 O2 Cs2 O7 154.5(3) . 4_666 O9 Cs2 O7 52.7(3) 4_666 4_666 O8 Cs2 O7 71.5(3) 2 4_666 O14 Cs2 O7 117.5(3) . 4_666 O7 Cs2 O7 50.5(3) 2 4_666 O2 Cs2 O12 64.0(3) . . O9 Cs2 O12 154.6(3) 4_666 . O8 Cs2 O12 78.6(3) 2 . O14 Cs2 O12 88.5(3) . . O7 Cs2 O12 128.9(3) 2 . O7 Cs2 O12 128.5(2) 4_666 . O2 Cs2 O6 101.8(3) . 4_666 O9 Cs2 O6 54.1(3) 4_666 4_666 O8 Cs2 O6 113.5(3) 2 4_666 O14 Cs2 O6 167.9(3) . 4_666 O7 Cs2 O6 105.4(3) 2 4_666 O7 Cs2 O6 55.8(3) 4_666 4_666 O12 Cs2 O6 103.4(3) . 4_666 O2 Cs2 O13 73.6(3) . 2_545 O9 Cs2 O13 62.2(3) 4_666 2_545 O8 Cs2 O13 116.1(3) 2 2_545 O14 Cs2 O13 57.7(3) . 2_545 O7 Cs2 O13 75.1(3) 2 2_545 O7 Cs2 O13 101.9(3) 4_666 2_545 O12 Cs2 O13 129.0(3) . 2_545 O6 Cs2 O13 112.1(3) 4_666 2_545 O3 Cs3 O8 99.5(3) 3_655 2_545 O3 Cs3 O2 122.0(3) 3_655 . O8 Cs3 O2 138.6(3) 2_545 . O3 Cs3 O15 153.3(3) 3_655 2_545 O8 Cs3 O15 60.5(3) 2_545 2_545 O2 Cs3 O15 79.6(3) . 2_545 O3 Cs3 O14 115.5(3) 3_655 2_545 O8 Cs3 O14 91.5(3) 2_545 2_545 O2 Cs3 O14 71.2(3) . 2_545 O15 Cs3 O14 52.8(3) 2_545 2_545 O3 Cs3 O1 76.5(2) 3_655 . O8 Cs3 O1 158.8(3) 2_545 . O2 Cs3 O1 49.5(3) . . O15 Cs3 O1 115.3(3) 2_545 . O14 Cs3 O1 72.4(3) 2_545 . O3 Cs3 O1 52.2(2) 3_655 3_655 O8 Cs3 O1 136.9(3) 2_545 3_655 O2 Cs3 O1 77.8(3) . 3_655 O15 Cs3 O1 154.4(3) 2_545 3_655 O14 Cs3 O1 128.3(3) 2_545 3_655 O1 Cs3 O1 56.1(3) . 3_655 O3 Cs3 O10 124.2(3) 3_655 2_645 O8 Cs3 O10 96.1(3) 2_545 2_645 O2 Cs3 O10 62.7(3) . 2_645 O15 Cs3 O10 78.1(3) 2_545 2_645 O14 Cs3 O10 117.2(3) 2_545 2_645 O1 Cs3 O10 103.4(3) . 2_645 O1 Cs3 O10 80.9(3) 3_655 2_645 O3 Cs3 O13 61.3(3) 3_655 1_545 O8 Cs3 O13 78.0(3) 2_545 1_545 O2 Cs3 O13 119.4(3) . 1_545 O15 Cs3 O13 95.4(3) 2_545 1_545 O14 Cs3 O13 59.5(3) 2_545 1_545 O1 Cs3 O13 81.9(3) . 1_545 O1 Cs3 O13 106.1(3) 3_655 1_545 O10 Cs3 O13 172.9(3) 2_645 1_545 O3 Cs3 O6 50.3(2) 3_655 3_655 O8 Cs3 O6 89.2(3) 2_545 3_655 O2 Cs3 O6 116.7(3) . 3_655 O15 Cs3 O6 138.0(3) 2_545 3_655 O14 Cs3 O6 165.6(3) 2_545 3_655 O1 Cs3 O6 103.1(3) . 3_655 O1 Cs3 O6 48.0(2) 3_655 3_655 O10 Cs3 O6 77.0(3) 2_645 3_655 O13 Cs3 O6 106.7(3) 1_545 3_655 O2 Mo1 O1 102.1(5) . . O2 Mo1 O3 101.9(5) . . O1 Mo1 O3 103.1(5) . . O2 Mo1 O4 99.7(5) . . O1 Mo1 O4 102.5(4) . . O3 Mo1 O4 142.0(4) . . O2 Mo1 O5 98.3(4) . . O1 Mo1 O5 159.5(4) . . O3 Mo1 O5 74.8(4) . . O4 Mo1 O5 71.3(4) . . O2 Mo1 O6 175.7(5) . . O1 Mo1 O6 80.5(4) . . O3 Mo1 O6 80.8(4) . . O4 Mo1 O6 76.2(4) . . O5 Mo1 O6 79.0(4) . . O8 Mo2 O7 105.5(5) . . O8 Mo2 O9 107.7(5) . . O7 Mo2 O9 106.2(5) . . O8 Mo2 O4 110.6(5) . . O7 Mo2 O4 105.0(4) . . O9 Mo2 O4 120.7(4) . . O8 Mo2 O15 86.8(4) . . O7 Mo2 O15 167.7(4) . . O9 Mo2 O15 68.8(4) . . O4 Mo2 O15 69.9(4) . . O8 Mo2 O6 173.3(4) . . O7 Mo2 O6 80.2(4) . . O9 Mo2 O6 73.6(4) . . O4 Mo2 O6 63.9(4) . . O15 Mo2 O6 87.5(3) . . O10 Mo3 O6 109.1(7) . 3_665 O10 Mo3 O12 109.3(6) . . O6 Mo3 O12 109.6(5) 3_665 . O10 Mo3 O11 110.1(7) . . O6 Mo3 O11 110.1(5) 3_665 . O12 Mo3 O11 108.7(5) . . O10 Mo3 O5 171.0(5) . 3_665 O6 Mo3 O5 71.0(4) 3_665 3_665 O12 Mo3 O5 63.1(4) . 3_665 O11 Mo3 O5 77.8(5) . 3_665 O14 Mo4 O13 107.0(6) . . O14 Mo4 O15 107.2(5) . . O13 Mo4 O15 107.4(6) . . O14 Mo4 O5 109.5(5) . . O13 Mo4 O5 103.8(5) . . O15 Mo4 O5 121.2(5) . . O14 Mo4 O4 87.8(4) . . O13 Mo4 O4 164.3(5) . . O15 Mo4 O4 72.2(4) . . O5 Mo4 O4 65.2(4) . . O5 Fe1 O5 180.000(1) 3_665 . O5 Fe1 O3 99.0(4) 3_665 . O5 Fe1 O3 81.0(4) . . O5 Fe1 O3 81.0(4) 3_665 3_665 O5 Fe1 O3 99.0(4) . 3_665 O3 Fe1 O3 180.0(5) . 3_665 O5 Fe1 O12 90.8(4) 3_665 3_665 O5 Fe1 O12 89.2(4) . 3_665 O3 Fe1 O12 90.1(4) . 3_665 O3 Fe1 O12 89.9(4) 3_665 3_665 O5 Fe1 O12 89.2(4) 3_665 . O5 Fe1 O12 90.8(4) . . O3 Fe1 O12 89.9(4) . . O3 Fe1 O12 90.1(4) 3_665 . O12 Fe1 O12 180.0(3) 3_665 . O9 Fe2 O9 180.0(6) . 3_565 O9 Fe2 O15 84.4(4) . . O9 Fe2 O15 95.6(4) 3_565 . O9 Fe2 O15 95.6(4) . 3_565 O9 Fe2 O15 84.4(4) 3_565 3_565 O15 Fe2 O15 180.000(1) . 3_565 O9 Fe2 O11 89.6(4) . 1_455 O9 Fe2 O11 90.4(4) 3_565 1_455 O15 Fe2 O11 91.5(5) . 1_455 O15 Fe2 O11 88.5(5) 3_565 1_455 O9 Fe2 O11 90.4(4) . 3_665 O9 Fe2 O11 89.6(4) 3_565 3_665 O15 Fe2 O11 88.5(5) . 3_665 O15 Fe2 O11 91.5(5) 3_565 3_665 O11 Fe2 O11 180.0(6) 1_455 3_665 Mo1 O1 Cs1 156.5(5) . 2_545 Mo1 O1 Cs3 101.2(4) . . Cs1 O1 Cs3 90.1(3) 2_545 . Mo1 O1 Cs3 99.0(4) . 3_655 Cs1 O1 Cs3 91.5(3) 2_545 3_655 Cs3 O1 Cs3 123.9(3) . 3_655 Mo1 O2 Cs2 129.5(5) . . Mo1 O2 Cs3 106.5(4) . . Cs2 O2 Cs3 120.7(3) . . Mo1 O2 Cs1 97.7(5) . 4_665 Cs2 O2 Cs1 101.8(3) . 4_665 Cs3 O2 Cs1 86.4(3) . 4_665 Mo1 O3 Fe1 110.5(5) . . Mo1 O3 Cs3 102.9(4) . 3_655 Fe1 O3 Cs3 134.8(4) . 3_655 Mo1 O3 Cs1 103.0(4) . 4_665 Fe1 O3 Cs1 110.3(4) . 4_665 Cs3 O3 Cs1 90.0(2) 3_655 4_665 Mo2 O4 Mo1 131.0(5) . . Mo2 O4 Mo4 109.8(4) . . Mo1 O4 Mo4 101.8(4) . . Mo4 O5 Fe1 146.7(6) . . Mo4 O5 Mo1 120.2(5) . . Fe1 O5 Mo1 93.1(4) . . Mo4 O5 Mo3 103.0(4) . 3_665 Fe1 O5 Mo3 79.0(4) . 3_665 Mo1 O5 Mo3 84.2(3) . 3_665 Mo3 O6 Mo1 121.6(5) 3_665 . Mo3 O6 Mo2 115.7(5) 3_665 . Mo1 O6 Mo2 77.2(3) . . Mo3 O6 Cs3 107.5(5) 3_665 3_655 Mo1 O6 Cs3 78.5(3) . 3_655 Mo2 O6 Cs3 136.7(3) . 3_655 Mo3 O6 Cs2 99.1(4) 3_665 4_565 Mo1 O6 Cs2 136.1(4) . 4_565 Mo2 O6 Cs2 70.4(2) . 4_565 Cs3 O6 Cs2 105.9(3) 3_655 4_565 Mo2 O7 Cs1 153.8(5) . 2_545 Mo2 O7 Cs2 97.0(5) . 2_545 Cs1 O7 Cs2 98.2(3) 2_545 2_545 Mo2 O7 Cs2 96.7(4) . 4_565 Cs1 O7 Cs2 90.0(3) 2_545 4_565 Cs2 O7 Cs2 129.5(3) 2_545 4_565 Mo2 O8 Cs2 104.9(4) . 2_545 Mo2 O8 Cs3 117.1(5) . 2 Cs2 O8 Cs3 125.7(3) 2_545 2 Mo2 O8 Cs1 102.8(4) . 4_565 Cs2 O8 Cs1 90.4(3) 2_545 4_565 Cs3 O8 Cs1 110.7(3) 2 4_565 Mo2 O9 Fe2 120.5(5) . . Mo2 O9 Cs2 103.8(4) . 4_565 Fe2 O9 Cs2 132.1(4) . 4_565 Mo2 O9 Cs1 91.6(4) . 4_565 Fe2 O9 Cs1 102.6(3) . 4_565 Cs2 O9 Cs1 93.0(3) 4_565 4_565 Mo3 O10 Cs1 155.8(8) . 3_666 Mo3 O10 Cs3 117.0(6) . 2_655 Cs1 O10 Cs3 87.2(3) 3_666 2_655 Mo3 O11 Fe2 139.8(6) . 1_655 Mo3 O11 Cs1 102.8(4) . 4_665 Fe2 O11 Cs1 117.3(4) 1_655 4_665 Mo3 O12 Fe1 123.9(5) . . Mo3 O12 Cs2 111.2(4) . . Fe1 O12 Cs2 122.2(4) . . Mo3 O12 Cs1 91.9(4) . 4_665 Fe1 O12 Cs1 99.6(3) . 4_665 Cs2 O12 Cs1 94.2(2) . 4_665 Mo4 O13 Cs1 120.1(6) . 2 Mo4 O13 Cs3 127.0(6) . 1_565 Cs1 O13 Cs3 85.3(3) 2 1_565 Mo4 O13 Cs2 115.6(6) . 2 Cs1 O13 Cs2 90.2(3) 2 2 Cs3 O13 Cs2 109.3(3) 1_565 2 Mo4 O14 Cs2 117.0(5) . . Mo4 O14 Cs3 100.9(4) . 2 Cs2 O14 Cs3 131.7(4) . 2 Mo4 O15 Fe2 129.6(6) . . Mo4 O15 Mo2 107.6(5) . . Fe2 O15 Mo2 86.3(4) . . Mo4 O15 Cs3 98.8(4) . 2 Fe2 O15 Cs3 130.5(5) . 2 Mo2 O15 Cs3 88.3(3) . 2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cs1 O1 3.032(10) 2 Cs1 O10 3.071(12) 3_666 Cs1 O7 3.091(10) 2 Cs1 O13 3.102(13) 2_545 Cs1 O11 3.161(11) 4_566 Cs1 O3 3.225(9) 4_566 Cs1 O8 3.294(11) 4_666 Cs1 O2 3.450(11) 4_566 Cs1 O12 3.477(10) 4_566 Cs1 O9 3.574(10) 4_666 Cs2 O2 2.929(11) . Cs2 O9 3.042(10) 4_666 Cs2 O8 3.058(11) 2 Cs2 O14 3.157(11) . Cs2 O7 3.271(12) 2 Cs2 O7 3.284(11) 4_666 Cs2 O12 3.297(10) . Cs2 O6 3.627(11) 4_666 Cs2 O13 3.667(13) 2_545 Cs3 O3 3.073(9) 3_655 Cs3 O8 3.078(10) 2_545 Cs3 O2 3.127(10) . Cs3 O15 3.201(11) 2_545 Cs3 O14 3.215(11) 2_545 Cs3 O1 3.259(10) . Cs3 O1 3.259(11) 3_655 Cs3 O10 3.454(14) 2_645 Cs3 O13 3.459(13) 1_545 Cs3 O6 3.562(12) 3_655 Mo1 O2 1.719(10) . Mo1 O1 1.725(9) . Mo1 O3 1.839(9) . Mo1 O4 1.987(9) . Mo1 O5 2.337(10) . Mo1 O6 2.494(11) . Mo2 O8 1.726(10) . Mo2 O7 1.726(10) . Mo2 O9 1.795(10) . Mo2 O4 1.852(10) . Mo2 O15 2.753(12) . Mo2 O6 3.061(12) . Mo3 O10 1.719(12) . Mo3 O6 1.767(10) 3_665 Mo3 O12 1.773(10) . Mo3 O11 1.780(10) . Mo3 O5 3.160(12) 3_665 Mo4 O14 1.718(10) . Mo4 O13 1.723(11) . Mo4 O15 1.827(11) . Mo4 O5 1.858(10) . Mo4 O4 2.676(9) . Fe1 O5 1.975(10) 3_665 Fe1 O5 1.975(10) . Fe1 O3 1.979(9) . Fe1 O3 1.979(9) 3_665 Fe1 O12 2.066(10) 3_665 Fe1 O12 2.066(10) . Fe2 O9 2.001(10) . Fe2 O9 2.001(10) 3_565 Fe2 O15 2.003(10) . Fe2 O15 2.003(10) 3_565 Fe2 O11 2.016(10) 1_455 Fe2 O11 2.016(10) 3_665 O1 Cs1 3.032(10) 2_545 O1 Cs3 3.259(11) 3_655 O2 Cs1 3.451(11) 4_665 O3 Cs3 3.073(9) 3_655 O3 Cs1 3.225(9) 4_665 O5 Mo3 3.160(12) 3_665 O6 Mo3 1.767(10) 3_665 O6 Cs3 3.562(11) 3_655 O6 Cs2 3.627(11) 4_565 O7 Cs1 3.091(10) 2_545 O7 Cs2 3.271(12) 2_545 O7 Cs2 3.284(11) 4_565 O8 Cs2 3.058(11) 2_545 O8 Cs3 3.078(10) 2 O8 Cs1 3.294(11) 4_565 O9 Cs2 3.042(10) 4_565 O9 Cs1 3.574(10) 4_565 O10 Cs1 3.071(12) 3_666 O10 Cs3 3.454(14) 2_655 O11 Fe2 2.016(10) 1_655 O11 Cs1 3.161(11) 4_665 O12 Cs1 3.477(10) 4_665 O13 Cs1 3.102(13) 2 O13 Cs3 3.459(13) 1_565 O13 Cs2 3.667(13) 2 O14 Cs3 3.215(11) 2 O15 Cs3 3.201(11) 2