Two metal-free perovskite molecules with different 3D frameworks show reversible phase transition, dielectric anomaly and SHG effect.
Zhang, Haina; You, Xiuli; Zhang, Mengxia; Guo, Wenjing; Wei, Zhenhong; Cai, Hu; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1753–1760; doi:10.1039/d2dt03889g

data_7712063
_publ_section_title
;
 Two metal-free perovskite molecules with different 3D frameworks show
 reversible phase transition, dielectric anomaly and SHG effect.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1753
_journal_page_last               1760
_journal_paper_doi               10.1039/d2dt03889g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C30 Br12 N4'
_chemical_formula_weight         1375.14
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.8750(2)
_cell_length_b                   9.8750(2)
_cell_length_c                   15.9170(6)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    372.98(10)
_cell_measurement_theta_max      74.1540
_cell_measurement_theta_min      5.1480
_cell_volume                     1344.21(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      372.98(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4469
_diffrn_reflns_theta_full        75.61
_diffrn_reflns_theta_max         75.61
_diffrn_reflns_theta_min         5.17
_exptl_absorpt_coefficient_mu    10.786
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         567
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      3.644
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4095
_refine_ls_wR_factor_ref         0.4182
_reflns_number_gt                495
_reflns_number_total             567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03889g2.cif
_cod_data_source_block           bak
_cod_depositor_comments
'Adding full bibliography for 7712063--7712066.cif.'
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7712063