#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/44/2224480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224480
loop_
_publ_author_name
'Pakhomova, Anna S.'
'Krivovichev, Sergey V.'
_publ_section_title
;
 Tricaesium dimolybdate(VI) bromide
;
_journal_coeditor_code           WM2275
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i87
_journal_paper_doi               10.1107/S1600536809046297
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs3 (Mo2 O7) Br'
_chemical_formula_structural     'Cs3 (Mo2 O7) Br'
_chemical_formula_sum            'Br Cs3 Mo2 O7'
_chemical_formula_weight         782.52
_chemical_name_systematic
;
Tricaesium bromide dimolybdate
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.3993(5)
_cell_length_b                   6.3993(5)
_cell_length_c                   16.4870(15)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.47
_cell_volume                     584.71(8)
_computing_cell_refinement       'X-AREA (Stoe, 2007)'
_computing_data_collection       'X-AREA (Stoe, 2007)'
_computing_data_reduction        'X-RED (Stoe, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5224
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.766
_exptl_absorpt_correction_T_max  0.5319
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.209
_refine_ls_extinction_coef       0.0306(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+2.906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                338
_reflns_number_total             344
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2275.cif
_cod_data_source_block           I
_cod_database_code               2224480
_cod_database_fobs_code          2224480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
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 1.3333 -0.3333 -0.04215(3) 0.0227(2) Uani d S 1 . .
Cs Cs2 0.6667 -0.6667 -0.2500 0.0265(3) Uani d S 1 . .
Mo Mo 1.0000 0.0000 -0.13619(4) 0.0166(2) Uani d S 1 . .
O O1 0.8543(4) -0.2913(7) -0.0994(2) 0.0274(9) Uani d S 1 . .
O O2 1.0000 0.0000 -0.2500 0.029(2) Uani d S 1 . .
Br Br 1.3333 -0.3333 -0.2500 0.0365(4) Uani d S 1 . .
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'
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cs1 O1 16_545 15_765 70.37(12) ?
O1 Cs1 O1 16_545 13_745 70.37(12) ?
O1 Cs1 O1 15_765 13_745 70.37(12) ?
O1 Cs1 O1 16_545 3_645 68.67(13) ?
O1 Cs1 O1 15_765 3_645 104.90(6) ?
O1 Cs1 O1 13_745 3_645 137.64(3) ?
O1 Cs1 O1 16_545 4_755 104.90(6) ?
O1 Cs1 O1 15_765 4_755 137.64(3) ?
O1 Cs1 O1 13_745 4_755 68.67(13) ?
O1 Cs1 O1 3_645 4_755 112.36(6) ?
O1 Cs1 O1 16_545 . 68.67(13) ?
O1 Cs1 O1 15_765 . 137.64(3) ?
O1 Cs1 O1 13_745 . 104.90(6) ?
O1 Cs1 O1 3_645 . 49.43(14) ?
O1 Cs1 O1 4_755 . 65.19(14) ?
O1 Cs1 O1 16_545 1_655 137.64(3) ?
O1 Cs1 O1 15_765 1_655 68.67(13) ?
O1 Cs1 O1 13_745 1_655 104.90(6) ?
O1 Cs1 O1 3_645 1_655 112.36(6) ?
O1 Cs1 O1 4_755 1_655 112.36(6) ?
O1 Cs1 O1 . 1_655 146.20(13) ?
O1 Cs1 O1 16_545 4_865 104.90(6) ?
O1 Cs1 O1 15_765 4_865 68.67(13) ?
O1 Cs1 O1 13_745 4_865 137.64(3) ?
O1 Cs1 O1 3_645 4_865 65.19(14) ?
O1 Cs1 O1 4_755 4_865 146.20(13) ?
O1 Cs1 O1 . 4_865 112.36(6) ?
O1 Cs1 O1 1_655 4_865 49.43(14) ?
O1 Cs1 O1 16_545 3_635 137.64(3) ?
O1 Cs1 O1 15_765 3_635 104.90(6) ?
O1 Cs1 O1 13_745 3_635 68.67(13) ?
O1 Cs1 O1 3_645 3_635 146.20(13) ?
O1 Cs1 O1 4_755 3_635 49.43(14) ?
O1 Cs1 O1 . 3_635 112.36(6) ?
O1 Cs1 O1 1_655 3_635 65.19(14) ?
O1 Cs1 O1 4_865 3_635 112.36(6) ?
O1 Cs1 Br 16_545 . 138.29(8) ?
O1 Cs1 Br 15_765 . 138.29(8) ?
O1 Cs1 Br 13_745 . 138.29(8) ?
O1 Cs1 Br 3_645 . 73.60(6) ?
O1 Cs1 Br 4_755 . 73.60(6) ?
O1 Cs1 Br . . 73.60(6) ?
O1 Cs1 Br 1_655 . 73.60(6) ?
O1 Cs1 Br 4_865 . 73.60(6) ?
O1 Cs1 Br 3_635 . 73.60(6) ?
O1 Cs2 O1 17_755 4_755 100.09(14) ?
O1 Cs2 O1 17_755 18_535 67.58(11) ?
O1 Cs2 O1 4_755 18_535 142.54(6) ?
O1 Cs2 O1 17_755 . 142.54(6) ?
O1 Cs2 O1 4_755 . 67.58(11) ?
O1 Cs2 O1 18_535 . 142.54(6) ?
O1 Cs2 O1 17_755 14 67.58(11) ?
O1 Cs2 O1 4_755 14 142.54(6) ?
O1 Cs2 O1 18_535 14 67.58(11) ?
O1 Cs2 O1 . 14 100.09(14) ?
O1 Cs2 O1 17_755 3_535 142.54(6) ?
O1 Cs2 O1 4_755 3_535 67.58(11) ?
O1 Cs2 O1 18_535 3_535 100.09(14) ?
O1 Cs2 O1 . 3_535 67.58(11) ?
O1 Cs2 O1 14 3_535 142.54(6) ?
O1 Cs2 Br 17_755 1_445 71.27(3) ?
O1 Cs2 Br 4_755 1_445 71.27(3) ?
O1 Cs2 Br 18_535 1_445 71.27(3) ?
O1 Cs2 Br . 1_445 129.96(7) ?
O1 Cs2 Br 14 1_445 129.96(7) ?
O1 Cs2 Br 3_535 1_445 71.27(3) ?
O1 Cs2 Br 17_755 . 71.27(3) ?
O1 Cs2 Br 4_755 . 71.27(3) ?
O1 Cs2 Br 18_535 . 129.96(7) ?
O1 Cs2 Br . . 71.27(3) ?
O1 Cs2 Br 14 . 71.27(3) ?
O1 Cs2 Br 3_535 . 129.96(7) ?
Br Cs2 Br 1_445 . 120.0 ?
O1 Cs2 O2 17_755 1_545 50.04(7) ?
O1 Cs2 O2 4_755 1_545 50.04(7) ?
O1 Cs2 O2 18_535 1_545 108.73(3) ?
O1 Cs2 O2 . 1_545 108.73(3) ?
O1 Cs2 O2 14 1_545 108.73(3) ?
O1 Cs2 O2 3_535 1_545 108.73(3) ?
Br Cs2 O2 1_445 1_545 60.0 ?
Br Cs2 O2 . 1_545 60.0 ?
O1 Cs2 O2 17_755 1_445 108.73(3) ?
O1 Cs2 O2 4_755 1_445 108.73(3) ?
O1 Cs2 O2 18_535 1_445 50.04(7) ?
O1 Cs2 O2 . 1_445 108.73(3) ?
O1 Cs2 O2 14 1_445 108.73(3) ?
O1 Cs2 O2 3_535 1_445 50.04(7) ?
Br Cs2 O2 1_445 1_445 60.0 ?
Br Cs2 O2 . 1_445 180.0 ?
O2 Cs2 O2 1_545 1_445 120.0 ?
O1 Cs2 O2 17_755 . 108.73(3) ?
O1 Cs2 O2 4_755 . 108.73(3) ?
O1 Cs2 O2 18_535 . 108.73(3) ?
O1 Cs2 O2 . . 50.04(7) ?
O1 Cs2 O2 14 . 50.04(7) ?
O1 Cs2 O2 3_535 . 108.73(3) ?
Br Cs2 O2 1_445 . 180.0 ?
Br Cs2 O2 . . 60.0 ?
O2 Cs2 O2 1_545 . 120.0 ?
O2 Cs2 O2 1_445 . 120.0 ?
O1 Cs2 Br 17_755 1_455 129.96(7) ?
O1 Cs2 Br 4_755 1_455 129.96(7) ?
O1 Cs2 Br 18_535 1_455 71.27(3) ?
O1 Cs2 Br . 1_455 71.27(3) ?
O1 Cs2 Br 14 1_455 71.27(3) ?
O1 Cs2 Br 3_535 1_455 71.27(3) ?
Br Cs2 Br 1_445 1_455 120.0 ?
Br Cs2 Br . 1_455 120.0 ?
O2 Cs2 Br 1_545 1_455 180.0 ?
O2 Cs2 Br 1_445 1_455 60.0 ?
O2 Cs2 Br . 1_455 60.0 ?
O1 Mo O1 3_645 4_765 108.34(14) ?
O1 Mo O1 3_645 . 108.34(14) ?
O1 Mo O1 4_765 . 108.34(14) ?
O1 Mo O2 3_645 . 110.58(13) ?
O1 Mo O2 4_765 . 110.58(13) ?
O1 Mo O2 . . 110.58(13) ?
Mo O1 Cs1 . 13_745 152.3(2) ?
Mo O1 Cs2 . . 109.37(16) ?
Cs1 O1 Cs2 13_745 . 98.33(11) ?
Mo O1 Cs1 . . 99.46(8) ?
Cs1 O1 Cs1 13_745 . 75.10(6) ?
Cs2 O1 Cs1 . . 99.88(7) ?
Mo O1 Cs1 . 1_455 99.46(8) ?
Cs1 O1 Cs1 13_745 1_455 75.10(6) ?
Cs2 O1 Cs1 . 1_455 99.88(7) ?
Cs1 O1 Cs1 . 1_455 146.20(13) ?
Mo O2 Mo 14 . 180.0 ?
Mo O2 Cs2 14 1_565 90.0 ?
Mo O2 Cs2 . 1_565 90.0 ?
Mo O2 Cs2 14 . 90.0 ?
Mo O2 Cs2 . . 90.0 ?
Cs2 O2 Cs2 1_565 . 120.0 ?
Mo O2 Cs2 14 1_665 90.0 ?
Mo O2 Cs2 . 1_665 90.0 ?
Cs2 O2 Cs2 1_565 1_665 120.0 ?
Cs2 O2 Cs2 . 1_665 120.0 ?
Cs1 Br Cs1 14 . 180.0 ?
Cs1 Br Cs2 14 1_665 90.0 ?
Cs1 Br Cs2 . 1_665 90.0 ?
Cs1 Br Cs2 14 . 90.0 ?
Cs1 Br Cs2 . . 90.0 ?
Cs2 Br Cs2 1_665 . 120.0 ?
Cs1 Br Cs2 14 1_655 90.0 ?
Cs1 Br Cs2 . 1_655 90.0 ?
Cs2 Br Cs2 1_665 1_655 120.0 ?
Cs2 Br Cs2 . 1_655 120.0 ?
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 O1 16_545 3.126(4) ?
Cs1 O1 15_765 3.126(4) ?
Cs1 O1 13_745 3.126(4) ?
Cs1 O1 3_645 3.3441(12) ?
Cs1 O1 4_755 3.3441(12) ?
Cs1 O1 . 3.3441(12) ?
Cs1 O1 1_655 3.3441(12) ?
Cs1 O1 4_865 3.3441(12) ?
Cs1 O1 3_635 3.3441(12) ?
Cs1 Br . 3.4268(6) ?
Cs1 Cs1 13_855 3.9475(5) ?
Cs1 Cs1 13_745 3.9475(5) ?
Cs2 O1 17_755 3.239(4) ?
Cs2 O1 4_755 3.239(4) ?
Cs2 O1 18_535 3.239(4) ?
Cs2 O1 . 3.239(4) ?
Cs2 O1 14 3.239(4) ?
Cs2 O1 3_535 3.239(4) ?
Cs2 Br 1_445 3.6946(3) ?
Cs2 Br . 3.6946(3) ?
Cs2 O2 1_545 3.6946(3) ?
Cs2 O2 1_445 3.6946(3) ?
Cs2 O2 . 3.6946(3) ?
Cs2 Br 1_455 3.6946(3) ?
Mo O1 3_645 1.725(4) ?
Mo O1 4_765 1.725(4) ?
Mo O1 . 1.725(4) y
Mo O2 . 1.8764(7) y
Mo Cs1 1_565 4.0067(4) ?
Mo Cs1 1_455 4.0067(4) ?
Mo Cs2 1_565 4.1438(4) ?
Mo Cs2 1_665 4.1438(4) ?
O1 Cs1 13_745 3.126(4) ?
O1 Cs1 1_455 3.3441(12) ?
O2 Mo 14 1.8764(7) ?
O2 Cs2 1_565 3.6946(3) ?
O2 Cs2 1_665 3.6946(3) ?
Br Cs1 14 3.4268(6) ?
Br Cs2 1_665 3.6946(3) ?
Br Cs2 1_655 3.6946(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139078026
