Crystal structure of hexa-chloro-thallate within a caesium chloride-phospho-tungstate lattice Cs<sub>9</sub>(TlCl<sub>6</sub>)(PW<sub>12</sub>O<sub>40</sub>)<sub>2</sub>·9CsCl.
Deblonde, Gauthier; Colliard, Ian; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 721–724; doi:10.1107/S2056989024005565

data_2023163
_publ_section_title
;
 Crystal structure of hexa-chloro-thallate within a caesium
 chloride-phospho-tungstate lattice
 Cs<sub>9</sub>(TlCl<sub>6</sub>)(PW<sub>12</sub>O<sub>40</sub>)<sub>2</sub>&#xb7;9CsCl.
;
_journal_coeditor_code           OX2004
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              721
_journal_page_last               724
_journal_paper_doi               10.1107/S2056989024005565
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Cs9 (Tl Cl6) (P W12 O40)2, 9Cs Cl'
_chemical_formula_moiety         'Cl30 Cs36 O160 P4 Tl2 W48'
_chemical_formula_sum            'Cl30 Cs36 O160 P4 Tl2 W48'
_chemical_formula_weight         17765.68
_chemical_name_systematic
;
Caesium thallium chloride phosphotungstate
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method
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Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_measurement_temperature    298
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_computing_cell_refinement
;
CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
;
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CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
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CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom DW system, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6187
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.047
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
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_refine_diff_density_min         -4.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+1815.4844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                923
_reflns_number_total             977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2004.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023163.cif.'
_cod_original_cell_volume        12161.1(4)
_cod_database_code               2023163
_shelx_hkl_checksum              10381
_shelx_res_checksum              70320