Three-Dimensional Metal-Free Molecular Perovskite with a Thermally Induced Switchable Dielectric Response.
Chu, Lu-Lu; Zhang, Tie; Zhang, Wan-Ying; Shi, Ping-Ping; Gao, Ji-Xing; Ye, Qiong; Fu, Da-Wei; The journal of physical chemistry letters  (2020) 1668–1674; doi:10.1021/acs.jpclett.9b03556

data_8000417
_publ_section_title
;
 Three-Dimensional Metal-Free Molecular Perovskite with a Thermally
 Induced Switchable Dielectric Response.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1668
_journal_page_last               1674
_journal_paper_doi               10.1021/acs.jpclett.9b03556
_journal_year                    2020
_chemical_formula_sum            'C6 H18 B3 F12 N3'
_chemical_formula_weight         392.66
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_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
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_cell_angle_gamma                90
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_cell_length_b                   14.2205(3)
_cell_length_c                   14.2205(3)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.4820
_cell_measurement_theta_min      2.8630
_cell_volume                     2875.71(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    0.216
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0104(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                980
_reflns_number_total             1106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b03556_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 8000416--8000419.cif.'
_cod_original_cell_volume        2875.71(18)
_cod_database_code               8000417
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99801
_shelx_hkl_checksum              48093