A Photoluminescent Lead Bromide Hybrid Perovskite Molecular Ferroelastic Semiconductor with Sequential High-<i>T</i><sub>c</sub> Phase Transitions.
Huang, Xue-Qin; Zhang, Hua; Wang, Fang; Gan, Tian; Xu, Zhe-Kun; Wang, Zhong-Xia; The journal of physical chemistry letters 12 (2021) 5221–5227; doi:10.1021/acs.jpclett.1c01473

data_8000503
_publ_section_title
;
 A Photoluminescent Lead Bromide Hybrid Perovskite Molecular Ferroelastic
 Semiconductor with Sequential High-<i>T</i><sub>c</sub> Phase
 Transitions.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5221
_journal_page_last               5227
_journal_paper_doi               10.1021/acs.jpclett.1c01473
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C4 H12 Br3 N O Pb'
_chemical_formula_weight         537.05
_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_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.432(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3827(7)
_cell_length_b                   14.8485(12)
_cell_length_c                   7.6353(5)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      2.0030
_cell_volume                     1171.83(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.918
_diffrn_reflns_theta_min         1.970
_exptl_absorpt_coefficient_mu    24.579
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.32729
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.044
_exptl_crystal_description       stick
_exptl_crystal_F_000             952.0
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.388
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0751P)^2^+2.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2081
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01473_si_004.cif
_cod_data_source_block           DeanolPbBr3_293K
_cod_depositor_comments
'Adding full bibliography for 8000502--8000504.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000503
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59278
_shelx_hkl_checksum              34465