Pb<sub>6</sub>Ba<sub>3</sub>Si<sub>2</sub>S<sub>8</sub>I<sub>10</sub>: a new thiohalide with a quasi-two-dimensional structure and wide band gap.
Zhao, Wang; Zhou, Jiazheng; Wang, Linan; Jin, Wenqi; Kong, Yingying; Chu, Yu; Li, Junjie; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17200–17206; doi:10.1039/d4dt02315c

data_7717125
_publ_section_title
;
 Pb<sub>6</sub>Ba<sub>3</sub>Si<sub>2</sub>S<sub>8</sub>I<sub>10</sub>: a
 new thiohalide with a quasi-two-dimensional structure and wide band gap.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17200
_journal_page_last               17206
_journal_paper_doi               10.1039/d4dt02315c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H22 Cl2 Co N P'
_chemical_formula_sum            'C25 H22 Cl2 Co N P'
_chemical_formula_weight         497.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6014(6)
_cell_length_b                   9.3220(4)
_cell_length_c                   18.8813(8)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    199.00
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.26
_cell_volume                     2288.77(17)
_computing_cell_refinement       SAINT
_computing_data_collection       Bruker
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  D8
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.256
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Krause,
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, hexanes'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0400P)^2^+0.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4247
_reflns_number_total             4661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02315c2.cif
_cod_data_source_block           copnh_0ma
_cod_depositor_comments
'Adding full bibliography for 7717123--7717126.cif.'
_cod_database_code               7717125
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25)
;
_shelx_res_checksum              77070
_shelx_hkl_checksum              38187
_olex2_submission_special_instructions 'No special instructions were received'