A-site cation with high vibrational motion in ABX<sub>3</sub> perovskite effectively induces dielectric phase transition.
Wang, Yu-Zhen; Zhang, Zhi-Xu; Su, Chang-Yuan; Zhang, Tie; Fu, Da-Wei; Zhang, Yi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3841–3847; doi:10.1039/d0dt04415f

data_7707060
_publ_section_title
;
 A-site cation with high vibrational motion in ABX<sub>3</sub> perovskite
 effectively induces dielectric phase transition.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3841
_journal_page_last               3847
_journal_paper_doi               10.1039/d0dt04415f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C3 Cd N3 S3, C8 F N'
_chemical_formula_sum            'C11 H0 Cd F N4 S3'
_chemical_formula_weight         415.73
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4557(13)
_cell_length_b                   10.7894(5)
_cell_length_c                   19.3242(19)
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      30.3640
_cell_measurement_theta_min      2.5110
_cell_volume                     3431.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16283
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.365
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1446
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4167
_refine_ls_wR_factor_ref         0.4452
_reflns_number_gt                1607
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04415f2.cif
_cod_data_source_block           pbca
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7707060