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_8000502
_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_moiety         'Br3 Pb, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Br3 N O Pb'
_chemical_formula_weight         537.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.343(4)
_cell_length_b                   7.8403(14)
_cell_length_c                   10.165(3)
_cell_measurement_reflns_used    467
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      17.4140
_cell_measurement_theta_min      2.4030
_cell_volume                     1222.8(5)
_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      393(2)
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.416
_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  0.1025
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.517
_diffrn_reflns_Laue_measured_fraction_max 0.416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3252
_diffrn_reflns_point_group_measured_fraction_full 0.517
_diffrn_reflns_point_group_measured_fraction_max 0.416
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    23.520
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         834
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.2539
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+10.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.3099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                326
_reflns_number_total             834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01473_si_002.cif
_cod_data_source_block           DeanolPbBr3_393K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 8000502--8000504.cif.
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_cod_database_code               8000502
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              31891
_shelx_hkl_checksum              75283