Three-dimensional metal-free perovskite with switchable dielectric behaviors
Zhang, Feng-Wen; Xie, Yu-Lan; Liu, Pei-Guo; Li, Meng-Qiang; Yang, Yi-Xuan; Ni, Hao-Fei; Teri, Gele; Zhu, Ming; Wang, Chang-Feng; Zhang, Yi; Fu, Da-Wei; CrystEngComm 27 (2025) 2810–2814; doi:10.1039/D5CE00294J

data_7250649
_publ_section_title
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 Three-dimensional metal-free perovskite with switchable dielectric
 behaviors
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_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2810
_journal_page_last               2814
_journal_paper_doi               10.1039/D5CE00294J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'N, 3(B F4), C5 N2'
_chemical_formula_sum            'C5 B3 F12 N3'
_chemical_formula_weight         362.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-19
_audit_creation_method
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2025-01-11 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.449(3)
_cell_length_b                   10.169(3)
_cell_length_c                   14.541(6)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    393.15
_cell_measurement_theta_max      42.20
_cell_measurement_theta_min      6.06
_cell_volume                     1545.1(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      393.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4607
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.412
_diffrn_reflns_theta_min         6.072
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4522
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6005.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         780
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+8.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3044
_refine_ls_wR_factor_ref         0.3346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                365
_reflns_number_total             780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00294j2.cif
_cod_data_source_block           cu_zfw1mpz_393k_0m_a_pl
_cod_database_code               7250649
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
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1. Rigid bond restraints
 C1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F2, F3, F3, F2, F3, F3, F2, F2, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
2. Uiso/Uaniso restraints and constraints
C1 \\sim N2 \\sim C4 \\sim C2 \\sim C3 \\sim N3: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N3(0.25) N2(0.25) F3(0.5) F2(0.5) C4(0.25) C2(0.25) C3(0.25)
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_shelx_res_checksum              5649
_olex2_submission_special_instructions 'No special instructions were received'