Design, synthesis, and characterization of a new hybrid organic-inorganic perovskite with a high-<i>T</i><sub>c</sub> dielectric transition.
Cai, Zhuoer; Zhang, Xinyi; Xiao, Shiyue; Ge, Shuwang; Liu, Xianmin; Zhang, Yinan; Chen, Long; Hua, Xiu-Ni; Sun, Baiwang; Dalton transactions (Cambridge, England : 2003) 52 (2023) 955–961; doi:10.1039/d2dt03503k

data_7711969
_publ_section_title
;
 Design, synthesis, and characterization of a new hybrid organic-inorganic
 perovskite with a high-<i>T</i><sub>c</sub> dielectric transition.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              955
_journal_page_last               961
_journal_paper_doi               10.1039/d2dt03503k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'Br3 Pb, C7 H17 Cl N'
_chemical_formula_sum            'C7 H17 Br3 Cl N Pb'
_chemical_formula_weight         597.58
_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-2018/3
_audit_update_record
;
2022-10-12 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8678(4)
_cell_length_b                   35.6850(15)
_cell_length_c                   7.7853(3)
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.22
_cell_volume                     2964.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23023
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.992
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    19.617
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.869
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0256P)^2^+20.0927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3719
_reflns_number_total             5192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03503k2.cif
_cod_data_source_block           GSW220829_PbBr2_a
_cod_depositor_comments
'Adding full bibliography for 7711968--7711969.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711969
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.341
_shelx_res_checksum              51991