(H2dabco)[Na(BF4)3]: an ABX3-type inorganic-organic hybrid perovskite compound with dielectric switching above room-temperature
Ye, Le; Gong, Zhi-Xin; Shi, Chao; Ma, Jia-Jun; Liang, Hao; Qi, Fangwei; E, Dian-yu; Wang, Chang-Feng; Zhang, Yi; Ye, Heng-Yun; CrystEngComm  (2019) –; doi:10.1039/C9CE01454C

data_7234757
_publ_section_title
;
 (H2dabco)[Na(BF4)3]: an ABX3-type inorganic-organic hybrid perovskite
 compound with dielectric switching above room-temperature
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01454C
_journal_year                    2019
_chemical_formula_moiety         '3(B F4), C6 H14 N2, Na'
_chemical_formula_sum            'C6 H14 B3 F12 N2 Na'
_chemical_formula_weight         397.61
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-18 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9925(2)
_cell_length_b                   13.9925(2)
_cell_length_c                   13.9925(2)
_cell_measurement_reflns_used    16210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.696
_cell_measurement_theta_min      2.521
_cell_volume                     2739.59(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16210
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.696
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0038(10)
_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   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+4.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1285
_reflns_number_total             1555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01454c2.cif
_cod_data_source_block           1-LTP
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H28 B6 F24 N4 Na2'
_cod_original_formula_weight         795.22
_cod_original_formula_moiety         'B6 F24 Na, 2(C6 H14 N2), Na'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2739.59(12)
_cod_database_code               7234757
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16580