1D Pb halide perovskite-like materials for high performance X-ray detection.
Wang, Jing; Yang, Jin-Hai; Chen, Jie; Wang, Shuai-Hua; Chen, Yong-Jun; Xu, Gang; Chemical communications (Cambridge, England) 60 (2024) 3311–3314; doi:10.1039/d4cc00510d

data_7132773
_publ_section_title
;
 1D Pb halide perovskite-like materials for high performance X-ray
 detection.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3311
_journal_page_last               3314
_journal_paper_doi               10.1039/d4cc00510d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Br4 Pb, 2(C6 H6 N O2 S)'
_chemical_formula_sum            'C12 H12 Br4 N2 O4 Pb S2'
_chemical_formula_weight         839.19
_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   mixed
_audit_creation_date             2023-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-17 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.489(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4621(4)
_cell_length_b                   19.0334(17)
_cell_length_c                   12.5804(13)
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      3.275
_cell_volume                     1056.73(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.97
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.275
_exptl_absorpt_coefficient_mu    15.762
_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    2.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0206P)^2^+0.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1759
_reflns_number_total             2435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00510d2.cif
_cod_data_source_block           mo_0825br1_0m
_cod_depositor_comments
'Adding full bibliography for 7132772--7132774.cif.'
_cod_database_code               7132773
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All S(H) groups
2. Restrained distances
 O006-H006
 1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N005(H005), C008(H008), C00A(H00A), C00B(H00B)
3.b Idealised tetrahedral OH refined as rotating group:
 S004(H004)
;
_shelx_res_checksum              40068
_olex2_submission_special_instructions 'No special instructions were received'