Room-temperature ferroelectric and ferroelastic orders coexisting in a new tetrafluoroborate-based perovskite
Chen, Xiao-Xian; Zhang, X. Y.; Liu, De-Xuan; Huang, Rui-Kang; Wang, Sha-Sha; Xiong, Li-Qun; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical Science  (2021) –; doi:10.1039/D1SC01345A

data_1562623
_publ_section_title
;
 Room-temperature ferroelectric and ferroelastic orders coexisting in a
 new tetrafluoroborate-based perovskite
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01345A
_journal_year                    2021
_chemical_formula_moiety         'B3 F12 K1, 1(C5 H14 N2)'
_chemical_formula_sum            'C5 H14 B3 F12 K N2'
_chemical_formula_weight         401.71
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.2964(17)
_cell_length_b                   7.2964(17)
_cell_length_c                   7.2964(17)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    463.0(2)
_cell_measurement_theta_max      17.0240
_cell_measurement_theta_min      6.2220
_cell_volume                     388.44(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      463.0(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1925
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            415
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.095
_diffrn_reflns_theta_min         3.950
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         139
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      0.413
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0793
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33
_reflns_number_total             139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01345a3.cif
_cod_data_source_block           463K
_cod_original_cell_volume        388.4(3)
_cod_database_code               1562623
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 B1-F1 = B1-F2 = B1-F3 = B1-F4
 1.36 with sigma of 0.02
 C1-C2 = C3-C4 = C4-C5
 1.53 with sigma of 0.04
 C2-N2 = N2-C3 = C5-N1 = N1-C1
 1.5 with sigma of 0.04
 C1-N2 = C2-C3 = N2-C4 = C3-C5 = C4-N1 = C5-C1 = N1-C2
 2.5 with sigma of 0.04
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.08 and sigma for terminal atoms of
0.16
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: F1(0.0625) F2(0.0625) F3(0.0625) F4(0.0625) B1(0.0625) N1(0.02083)
 H1A(0.02083) H1B(0.02083) N2(0.02083) H2A(0.02083) H2B(0.02083) C1(0.02083)
 H1C(0.02083) H1D(0.02083) C2(0.02083) H2C(0.02083) H2D(0.02083) C3(0.02083)
 H3A(0.02083) H3B(0.02083) C4(0.02083) H4A(0.02083) H4B(0.02083) C5(0.02083)
 H5A(0.02083) H5B(0.02083)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B)
;
_shelx_res_checksum              86975
_shelx_hkl_checksum              78861
_olex2_submission_special_instructions 'No special instructions were received'