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_7717124
_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         'C27 H24 Cl2 Co N P'
_chemical_formula_sum            'C27 H24 Cl2 Co N P'
_chemical_formula_weight         523.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0577(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1513(5)
_cell_length_b                   12.9619(7)
_cell_length_c                   20.7392(10)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.32
_cell_volume                     2458.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.764
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4713
_reflns_number_total             6556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4dt02315c2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7717123--7717126.cif.'
_cod_database_code               7717124
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C10(H10A), C11(H11A), C12(H12A),
 C17(H17A), C18(H18A), C19(H19A), C20(H20A), C21(H21A), C23(H23A), C24(H24A),
 C25(H25A), C26(H26A), C27(H27A)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              68630
_shelx_hkl_checksum              76209