H/F substituted perovskite compounds with above-room-temperature ferroelasticity: [(CH3)4P][Cd(SCN)3] and [(CH3)3PCH2F][Cd(SCN)3]
Cao, Ying-jie; Zhou, Lin; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei; Chemical Communications  (2019) –; doi:10.1039/C9CC03857D

data_7123698
_publ_section_title
;
 H/F substituted perovskite compounds with above-room-temperature
 ferroelasticity: [(CH3)4P][Cd(SCN)3] and [(CH3)3PCH2F][Cd(SCN)3]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03857D
_journal_year                    2019
_chemical_formula_sum            'C7 H11 Cd F N3 P S3'
_chemical_formula_weight         395.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3715(3)
_cell_length_b                   13.1559(4)
_cell_length_c                   10.7808(3)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    292.99(10)
_cell_measurement_theta_max      31.7290
_cell_measurement_theta_min      3.0010
_cell_volume                     1459.96(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292.99(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11960
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_min         2.454
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.023
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_refine_diff_density_max         2.125
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1406P)^2^+4.6512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3241
_reflns_number_total             3809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03857d2.cif
_cod_data_source_block           C4
_cod_database_code               7123698
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46914