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_7710136
_publ_section_title
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 A lead bromide organic-inorganic hybrid perovskite material showing
 reversible dual phase transition and robust SHG switching
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01040B
_journal_year                    2022
_chemical_formula_moiety         'Br7 Pb2, 4(C3 N)'
_chemical_formula_sum            'C12 Br7 N4 Pb2'
_chemical_formula_weight         1173.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
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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                90
_cell_formula_units_Z            2
_cell_length_a                   10.1747(9)
_cell_length_b                   15.8777(17)
_cell_length_c                   7.9470(5)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4830
_cell_measurement_theta_min      2.0060
_cell_volume                     1283.8(2)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    23.994
_exptl_crystal_colour            color
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.759
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.598
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.533
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1243
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3871
_refine_ls_wR_factor_ref         0.4280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                664
_reflns_number_total             1222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01040b2.cif
_cod_data_source_block           t_CCDC1
_cod_database_code               7710136
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
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1. Restrained distances
 N1A-N2A
 1.55 with sigma of 0.05
 N1A-C1
 1.55 with sigma of 0.05
 C1-C2A
 1.55 with sigma of 0.05
 C3-C2A
 1.55 with sigma of 0.05
 N2A-C3
 1.55 with sigma of 0.05
 N2A-C2A
 2.5 with sigma of 0.05
 N1A-C2A
 2.5 with sigma of 0.05
 N1-N2
 1.55 with sigma of 0.05
 N1-C1
 1.55 with sigma of 0.05
 C1-C2
 1.55 with sigma of 0.05
 C3-C2
 1.55 with sigma of 0.05
 C3-N2
 1.55 with sigma of 0.05
 N1-C2
 2.5 with sigma of 0.05
2. Rigid bond restraints
 N1, N2, C2, N1A, N2A, C2A, C3, C1
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C2 \\sim N1A \\sim N2A \\sim C2A \\sim C3 \\sim C1: within 2A
with sigma of 0.05 and sigma for terminal atoms of 0.1 within 2A
4. Others
 Sof(C2A)=1-FVAR(1)
 Sof(N1A)=Sof(N2A)=0.5*(1-FVAR(2))
 Sof(N1)=Sof(N2)=0.5*FVAR(2)
 Sof(C2)=FVAR(1)
 Fixed Sof: Br2(0.25)
;
_shelx_res_checksum              26836
_olex2_submission_special_instructions 'No special instructions were received'