3Pb<sub>8</sub>O<sub>7</sub>I<sub>2</sub>·2CsI: the salt-inclusion strategy enriches the structural chemistry in lead oxyhalides.
Maimaiti, Mayinuer; Yan, Yuchen; Wu, Jinche; Han, Tingwen; Xie, Jing; Zhang, Min; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1370–1376; doi:10.1039/d4dt03212h

data_7718231
_publ_section_title
;
 3Pb<sub>8</sub>O<sub>7</sub>I<sub>2</sub>&#xb7;2CsI: the salt-inclusion
 strategy enriches the structural chemistry in lead oxyhalides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1370
_journal_page_last               1376
_journal_paper_doi               10.1039/d4dt03212h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cs2 I8 O21 Pb24'
_chemical_formula_sum            'Cs2 I8 O21 Pb24'
_chemical_formula_weight         6590.239
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_Int_Tables_number      86
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3092(4)
_cell_length_b                   17.3092(4)
_cell_length_c                   9.1504(3)
_cell_measurement_reflns_used    5796
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.78
_cell_volume                     2741.54(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.9946
_diffrn_reflns_Laue_measured_fraction_max 0.9946
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35266
_diffrn_reflns_point_group_measured_fraction_full 0.9946
_diffrn_reflns_point_group_measured_fraction_max 0.9946
_diffrn_reflns_theta_full        25.0264
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.35
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    79.250
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.4260.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    7.983
_exptl_crystal_description       plate
_exptl_crystal_F_000             5210.834
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.5829
_refine_diff_density_min         -1.4753
_refine_diff_density_rms         0.4104
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.6546
_refine_ls_goodness_of_fit_ref   0.9862
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.9849
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2043
_reflns_number_total             2410
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt03212h2.cif
_cod_data_source_block           888888
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7718231
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_olex2_submission_special_instructions 'No special instructions were received'