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_7717126
_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         'C28 H22 Br Mn N O3 P, 0.5[n-hexane]'
_chemical_formula_sum            'C28 H22 Br Mn N O3 P'
_chemical_formula_weight         586.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                75.1920(10)
_cell_angle_beta                 84.2480(10)
_cell_angle_gamma                84.8350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8512(2)
_cell_length_b                   11.7945(2)
_cell_length_c                   16.0581(4)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.346
_cell_measurement_theta_min      2.613
_cell_volume                     1427.16(6)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.940
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8491.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0233P)^2^+0.7128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6332
_reflns_number_total             6813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02315c2.cif
_cod_data_source_block           mo_aco_dcm_hex_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7717123--7717126.cif.'
_cod_database_code               7717126
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.663
_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:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C24(H24), C12(H12), C18(H18), C19(H19), C13(H13), C6(H6),
 C9(H9), C14(H14), C26(H26), C22(H22), C27(H27), C20(H20), C7(H7), C21(H21),
 C16(H16), C23(H23), C25(H25)
;
_shelx_res_checksum              83526
_shelx_hkl_checksum              65972
_shelx_fab_checksum              47738
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'