#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:47:23 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7232505
loop_
_publ_author_name
'Sun, Dong-Sheng'
'Zhang, Yao-Zu'
'Gao, Ji-Xing'
'Hua, Xiu-Ni'
'Chen, Xiao-Gang'
'Mei, Guang-Quan'
'Liao, Wei-Qiang'
_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       'ω 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/[σ²(Fo²)+(0.0967P)²+0.1085P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.59417(2) 0.18834(5) 0.87560(9) 0.206(4) Uani 0.50 2 d SPDU
H1A H 0.6458 0.1237 0.8709 0.248 Uiso 0.33 1 d PR
H1B H 0.4778 0.1237 0.8709 0.248 Uiso 0.33 1 d PR
N1 N 0.6667 0.3333 0.7500 0.155(3) Uani 1 12 d SDU
Cd1 Cd 1.0000 0.0000 0.0000 0.07821(16) Uani 1 12 d S
Cl1 Cl 0.87623(5) 0.12377(5) 0.2500 0.0989(3) Uani 1 4 d S
C2 C 0.6667 0.3333 1.1208(13) 0.50(2) Uani 1 6 d SU
H2A H 0.7648 0.3580 1.1887 0.599 Uiso 0.25 1 d PR
H2B H 0.5932 0.3580 1.1887 0.599 Uiso 0.25 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C1 54.27(3) . 16_557
N1 C1 H1A 115.5 . .
C1 C1 H1A 88.1 16_557 .
N1 C1 H1B 115.5 . .
C1 C1 H1B 88.1 16_557 .
H1A C1 H1B 112.6 . .
C1 N1 C1 132.108(17) . 18_667
C1 N1 C1 89.34(4) . 3_665
C1 N1 C1 71.46(5) 18_667 3_665
C1 N1 C1 71.46(5) . 16_557
C1 N1 C1 89.34(4) 18_667 16_557
C1 N1 C1 132.108(17) 3_665 16_557
C1 N1 C1 89.34(4) . 2_655
C1 N1 C1 132.107(16) 18_667 2_655
C1 N1 C1 89.34(4) 3_665 2_655
C1 N1 C1 132.106(16) 16_557 2_655
C1 N1 C1 132.107(16) . 17_657
C1 N1 C1 89.34(4) 18_667 17_657
C1 N1 C1 132.107(16) 3_665 17_657
C1 N1 C1 89.34(4) 16_557 17_657
C1 N1 C1 71.46(5) 2_655 17_657
Cl1 Cd1 Cl1 96.857(18) 15_545 .
Cl1 Cd1 Cl1 83.144(18) 15_545 14_665
Cl1 Cd1 Cl1 96.856(18) . 14_665
Cl1 Cd1 Cl1 96.856(18) 15_545 2_645
Cl1 Cd1 Cl1 83.144(18) . 2_645
Cl1 Cd1 Cl1 180.0 14_665 2_645
Cl1 Cd1 Cl1 180.0 15_545 3_765
Cl1 Cd1 Cl1 83.144(18) . 3_765
Cl1 Cd1 Cl1 96.856(18) 14_665 3_765
Cl1 Cd1 Cl1 83.144(18) 2_645 3_765
Cl1 Cd1 Cl1 83.144(18) 15_545 13_755
Cl1 Cd1 Cl1 180.0 . 13_755
Cl1 Cd1 Cl1 83.144(18) 14_665 13_755
Cl1 Cd1 Cl1 96.856(18) 2_645 13_755
Cl1 Cd1 Cl1 96.856(18) 3_765 13_755
Cl1 Cd1 Cd1 50.015(12) 15_545 4_754
Cl1 Cd1 Cd1 129.985(12) . 4_754
Cl1 Cd1 Cd1 50.015(12) 14_665 4_754
Cl1 Cd1 Cd1 129.985(12) 2_645 4_754
Cl1 Cd1 Cd1 129.985(12) 3_765 4_754
Cl1 Cd1 Cd1 50.015(12) 13_755 4_754
Cl1 Cd1 Cd1 129.985(12) 15_545 4_755
Cl1 Cd1 Cd1 50.015(12) . 4_755
Cl1 Cd1 Cd1 129.985(12) 14_665 4_755
Cl1 Cd1 Cd1 50.015(12) 2_645 4_755
Cl1 Cd1 Cd1 50.015(12) 3_765 4_755
Cl1 Cd1 Cd1 129.985(12) 13_755 4_755
Cd1 Cd1 Cd1 180.0 4_754 4_755
Cd1 Cl1 Cd1 79.97(2) . 4_755
C2 C2 H2A 61.1 16_558 .
C2 C2 H2B 61.1 16_558 .
H2A C2 H2B 116.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.4699(4) .
C1 C1 1.7169(13) 16_557
C1 H1A 0.9595 .
C1 H1B 0.9599 .
N1 C1 1.4700(4) 18_667
N1 C1 1.4700(4) 3_665
N1 C1 1.4700(4) 16_557
N1 C1 1.4700(4) 2_655
N1 C1 1.4700(4) 17_657
Cd1 Cl1 2.6590(7) 15_545
Cd1 Cl1 2.6590(7) .
Cd1 Cl1 2.6590(7) 14_665
Cd1 Cl1 2.6590(7) 2_645
Cd1 Cl1 2.6590(7) 3_765
Cd1 Cl1 2.6590(7) 13_755
Cd1 Cd1 3.4173(2) 4_754
Cd1 Cd1 3.4173(2) 4_755
Cl1 Cd1 2.6590(7) 4_755
C2 C2 1.766(18) 16_558
C2 H2A 0.9600 .
C2 H2B 0.9601 .
