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_8000416
_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            'C16 H0 B8 F32 N5.33 Rb2.67'
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_space_group_name_Hall           '-F 4a 2 3'
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_cell_angle_beta                 90
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_cell_measurement_temperature    348(2)
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_cell_measurement_theta_min      2.8420
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      348(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0128
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.841
_exptl_absorpt_coefficient_mu    3.484
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_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0514
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                148
_reflns_number_total             165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b03556_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 8000416--8000419.cif.'
_cod_original_cell_volume        2949.4(3)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               8000416
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29194
_shelx_hkl_checksum              94899