A lead bromide organic-inorganic hybrid perovskite material showing reversible dual phase transition and robust SHG switching
Han, Keke; Wei, Zhenhong; Ye, Xing; Li, Bo; Wang, Pan; Cai, Hu; Dalton Transactions  (2022) –; doi:10.1039/D2DT01040B

data_7710135
_publ_section_title
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 A lead bromide organic-inorganic hybrid perovskite material showing
 reversible dual phase transition and robust SHG switching
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01040B
_journal_year                    2022
_chemical_formula_moiety         '2(C3 N), Br3 Pb'
_chemical_formula_sum            'C6 Br3 N2 Pb'
_chemical_formula_weight         546.98
_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'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7659(16)
_cell_length_b                   9.7659(16)
_cell_length_c                   7.9042(7)
_cell_measurement_reflns_used    473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2560
_cell_measurement_theta_min      2.4070
_cell_volume                     652.85(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.688
_diffrn_reflns_theta_min         2.408
_exptl_absorpt_coefficient_mu    22.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.430
_refine_ls_R_factor_all          0.3405
_refine_ls_R_factor_gt           0.1935
_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^)+(0.0599P)^2^+11.3213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                156
_reflns_number_total             419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01040b2.cif
_cod_data_source_block           t
_cod_original_cell_volume        652.8(2)
_cod_database_code               7710135
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Others
 Fixed Sof: N1(0.16667) C1(0.33333)
;
_shelx_res_checksum              29800
_olex2_submission_special_instructions 'No special instructions were received'