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_7123699
_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 H12 Cd N3 P S3'
_chemical_formula_weight         377.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2216(5)
_cell_length_b                   13.3718(7)
_cell_length_c                   10.6974(5)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    337.95(10)
_cell_measurement_theta_max      29.0530
_cell_measurement_theta_min      3.5750
_cell_volume                     1462.13(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      337.95(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.620
_diffrn_reflns_theta_min         2.438
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.006
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             744
_refine_diff_density_max         2.859
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.005(2)
_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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1731P)^2^+3.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1528
_reflns_number_total             1962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03857d2.cif
_cod_data_source_block           new
_cod_database_code               7123699
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34392