Reversible high temperature dielectric switching in a 2H-perovskite compound: [Me3NCH2CH3]CdCl3
Sun, Dong-Sheng; Zhang, Yao-Zu; Gao, Ji-Xing; Hua, Xiu-Ni; Chen, Xiao-Gang; Mei, Guang-Quan; Liao, Wei-Qiang; CrystEngComm 21 (2019) 2669–; doi:10.1039/C8CE02174K

data_7232505
_publ_section_title
;
 Reversible high temperature dielectric switching in a 2H-perovskite
 compound: [Me3NCH2CH3]CdCl3
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2669
_journal_paper_doi               10.1039/C8CE02174K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '3(Cd0.33 Cl), C3 N, 2(C H3), 7.92(H)'
_chemical_formula_sum            'C5 H14 Cd Cl3 N'
_chemical_formula_weight         306.85
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc20y95g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.5032(3)
_cell_length_b                   9.5032(3)
_cell_length_c                   6.8345(4)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      28.1020
_cell_measurement_theta_min      3.8560
_cell_volume                     534.54(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6024
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             299.8
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         252
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.1085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                216
_reflns_number_total             253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02174k2.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
'Adding full bibliography for 7232504--7232505.cif.'
_cod_original_cell_volume        534.54(5)
_cod_database_code               7232505
_shelx_res_checksum              83641