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_8000504
_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            'C3.2 H8 Br1.2 N0.4 O0.4 Pb0.4'
_chemical_formula_weight         237.27
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   9.556(4)
_cell_length_b                   9.556(4)
_cell_length_c                   7.900(2)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    473(2)
_cell_measurement_theta_max      17.3960
_cell_measurement_theta_min      2.4070
_cell_volume                     624.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2741
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3009
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.461
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    23.068
_exptl_absorpt_correction_T_max  0.026
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         363
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.4816
_refine_ls_R_factor_gt           0.3061
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+38.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                158
_reflns_number_total             363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01473_si_003.cif
_cod_data_source_block           DeanolPbBr3_463K
_cod_depositor_comments
'Adding full bibliography for 8000502--8000504.cif.'
_cod_original_cell_volume        624.7(5)
_cod_original_formula_sum        'C3.20 H8 Br1.20 N0.40 O0.40 Pb0.40'
_cod_database_code               8000504
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67154
_shelx_hkl_checksum              90291