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_7132774
_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         'I4 Pb, 2(C6 H6 N O2 S)'
_chemical_formula_sum            'C12 H12 I4 N2 O4 Pb S2'
_chemical_formula_weight         1027.15
_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
_atom_sites_solution_primary     iterative
_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                 99.393(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6903(3)
_cell_length_b                   19.9065(16)
_cell_length_c                   12.8200(11)
_cell_measurement_reflns_used    21338
_cell_measurement_temperature    299.9
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      3.38
_cell_volume                     1180.92(16)
_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      299.9
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21338
_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         27.507
_diffrn_reflns_theta_min         3.380
_exptl_absorpt_coefficient_mu    12.566
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00148(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0118P)^2^+1.3701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2242
_reflns_number_total             2705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00510d2.cif
_cod_data_source_block           mo_0825i_0m
_cod_depositor_comments
'Adding full bibliography for 7132772--7132774.cif.'
_cod_database_code               7132774
_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
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O005-H005
 1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N006(H006), C009(H009), C00B(H00B), C00D(H00D)
3.b Tetrahedral OH refined with riding coordinates:
 O005(H005)
3.c Idealised tetrahedral OH refined as rotating group:
 S004(H004)
;
_shelx_res_checksum              68824
_olex2_submission_special_instructions 'No special instructions were received'