RbPb<sub>8</sub>O<sub>4</sub>Cl<sub>9</sub>: the first alkali metal lead oxyhalide with distorted [PbO<sub>3</sub>Cl<sub>3</sub>] and [PbOCl<sub>5</sub>] mixed-anion groups.
Fan, Zhongxu; Bai, Chen; Shi, Hongsheng; Zhang, Min; Zhang, Bei; Zhang, Jun; Li, Junjie; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02665h

data_7708389
_publ_section_title
;
 RbPb<sub>8</sub>O<sub>4</sub>Cl<sub>9</sub>: the first alkali metal lead
 oxyhalide with distorted [PbO<sub>3</sub>Cl<sub>3</sub>] and
 [PbOCl<sub>5</sub>] mixed-anion groups.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02665h
_journal_year                    2021
_chemical_formula_moiety         '0.5(Cl18 O8 Pb16 Rb2)'
_chemical_formula_sum            'Cl9 O4 Pb8 Rb'
_chemical_formula_weight         2126.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_audit_creation_date             2021-08-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9557(3)
_cell_length_b                   11.9557(3)
_cell_length_c                   7.9620(4)
_cell_measurement_reflns_used    3776
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.56
_cell_volume                     1138.08(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6638
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         2.409
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    62.128
_exptl_absorpt_correction_T_max  0.0393
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1458 before and 0.0898 after correction. The Ratio of minimum to maximum transmission is 0.1247. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.204
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.427
_refine_ls_extinction_coef       0.00111(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0325
_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/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                874
_reflns_number_total             1001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02665h2.cif
_cod_data_source_block           rbpbocl
_cod_original_cell_volume        1138.08(8)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7708389
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.213
_shelx_estimated_absorpt_t_min   0.046
_olex2_refinement_description
;
1. Others
 Sof(Rb2)=0.25*(1-FVAR(2))
 Sof(Rb1)=0.25*FVAR(2)
;
_shelx_res_checksum              34373
_olex2_submission_special_instructions 'No special instructions were received'