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_7250648
_publ_section_title
;
 Three-dimensional metal-free perovskite with switchable dielectric
 behaviors
;
_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         '6(B0.5 F2), H4 N, C5 H14 N2'
_chemical_formula_sum            'C5 H18 B3 F12 N3'
_chemical_formula_weight         380.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-15 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.064(2)
_cell_length_b                   14.486(2)
_cell_length_c                   20.686(6)
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      59.48
_cell_measurement_theta_min      3.73
_cell_volume                     3015.8(11)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      303.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0990
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.441
_diffrn_reflns_theta_min         3.725
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1704 before and 0.1003 after correction.
The Ratio of minimum to maximum transmission is 0.5852.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+12.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1776
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00294j2.cif
_cod_data_source_block           cu_zfw_149_303k_0m_a
_cod_original_cell_volume        3015.5(12)
_cod_database_code               7250648
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
B5 \\sim F3 \\sim F13 \\sim F7 \\sim F15 \\sim F2 \\sim F17 \\sim F9 \\sim F19:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(F7)=Sof(F15)=Sof(F17)=Sof(F9)=1-FVAR(1)
 Sof(F3)=Sof(F13)=Sof(F2)=Sof(F19)=FVAR(1)
 Fixed Sof: H1D(0.5) H1E(0.5) H1F(0.5) H4D(0.5) H4E(0.5) H4F(0.5)
4.a Riding coordinates:
 N1(H1C,H1D,H1E), N1(H1F), N4(H4C,H4D,H4E), N4(H4F)
4.b Ternary CH refined with riding coordinates:
 N2(H2)
4.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C3(H3C,H3D)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              50599
_olex2_submission_special_instructions 'No special instructions were received'