#------------------------------------------------------------------------------
#$Date: 2019-12-14 01:37:50 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003446.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_4003446
loop_
_publ_author_name
'He, Lei'
'Zhou, Lin'
'Shi, Ping-Ping'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 One-Dimensional Cadmium Thiocyanate Perovskite Ferroelastics Tuned by
 Halogen Substitution
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04232
_journal_year                    2019
_chemical_formula_sum            'C10 H18 Cd N4 S3'
_chemical_formula_weight         402.86
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.5741(8)
_cell_length_b                   9.5741(8)
_cell_length_c                   10.7918(6)
_cell_measurement_reflns_used    203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.46
_cell_volume                     856.68(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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       '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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3375
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.7364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.221(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         323
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.2203
_refine_ls_R_factor_gt           0.2030
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3833
_refine_ls_wR_factor_ref         0.3848
_reflns_number_gt                203
_reflns_number_total             323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b04232_si_003.cif
_cod_data_source_block           H_293K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        856.68(17)
_cod_database_code               4003446
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
Cd1 Cd 0.0000 1.0000 0.0000 0.1730(16) Uani 1 12 d SD
S1 S 0.15268(17) 0.84732(17) 0.1304(4) 0.157(4) Uani 0.50 2 d SPD
C1 C 0.1175(3) 0.8825(3) 0.2500 0.1730(16) Uani 1 4 d SD
N2 N 0.3333 0.6667 0.2500 0.1730(16) Uani 1 12 d SD
C4 C 0.423185(3) 0.846371(5) 0.2500 0.1730(16) Uani 1 4 d SD
C2 C 0.3333 0.6667 0.111932(3) 0.1730(16) Uani 1 6 d SD
C3 C 0.280018(5) 0.719982(5) -0.001497(5) 0.1730(16) Uani 0.33 2 d SPD
N1 N 0.08632(17) 0.91368(17) 0.14015(17) 0.1730(16) Uani 0.50 2 d SPD
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'
S S 0.1246 0.1234 '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 Cd1 N1 73.07(11) 2_675 .
N1 Cd1 N1 106.93(11) 2_675 13_575
N1 Cd1 N1 180.0 . 13_575
N1 Cd1 N1 73.07(11) 2_675 3_465
N1 Cd1 N1 73.07(11) . 3_465
N1 Cd1 N1 106.93(11) 13_575 3_465
N1 Cd1 N1 180.0 2_675 14_455
N1 Cd1 N1 106.93(11) . 14_455
N1 Cd1 N1 73.07(11) 13_575 14_455
N1 Cd1 N1 106.93(11) 3_465 14_455
N1 Cd1 N1 106.93(11) 2_675 15_665
N1 Cd1 N1 106.93(11) . 15_665
N1 Cd1 N1 73.07(11) 13_575 15_665
N1 Cd1 N1 180.0 3_465 15_665
N1 Cd1 N1 73.07(11) 14_455 15_665
N1 Cd1 S1 93.01(8) 2_675 15_665
N1 Cd1 S1 93.01(8) . 15_665
N1 Cd1 S1 86.99(8) 13_575 15_665
N1 Cd1 S1 162.50(11) 3_465 15_665
N1 Cd1 S1 86.99(8) 14_455 15_665
N1 Cd1 S1 17.50(11) 15_665 15_665
N1 Cd1 S1 93.01(8) 2_675 13_575
N1 Cd1 S1 162.50(11) . 13_575
N1 Cd1 S1 17.50(11) 13_575 13_575
N1 Cd1 S1 93.01(8) 3_465 13_575
N1 Cd1 S1 86.99(8) 14_455 13_575
N1 Cd1 S1 86.99(8) 15_665 13_575
S1 Cd1 S1 98.38(11) 15_665 13_575
N1 Cd1 S1 86.99(8) 2_675 .
N1 Cd1 S1 17.50(11) . .
N1 Cd1 S1 162.50(11) 13_575 .
N1 Cd1 S1 86.99(8) 3_465 .
N1 Cd1 S1 93.01(8) 14_455 .
N1 Cd1 S1 93.01(8) 15_665 .
S1 Cd1 S1 81.62(11) 15_665 .
S1 Cd1 S1 180.00(4) 13_575 .
N1 Cd1 S1 86.99(8) 2_675 3_465
N1 Cd1 S1 86.99(8) . 3_465
N1 Cd1 S1 93.01(8) 13_575 3_465
N1 Cd1 S1 17.50(11) 3_465 3_465
N1 Cd1 S1 93.01(8) 14_455 3_465
N1 Cd1 S1 162.50(11) 15_665 3_465
S1 Cd1 S1 180.0 15_665 3_465
S1 Cd1 S1 81.62(11) 13_575 3_465
S1 Cd1 S1 98.38(11) . 3_465
N1 Cd1 S1 162.50(11) 2_675 14_455
N1 Cd1 S1 93.01(8) . 14_455
N1 Cd1 S1 86.99(8) 13_575 14_455
N1 Cd1 S1 93.01(8) 3_465 14_455
N1 Cd1 S1 17.50(11) 14_455 14_455
N1 Cd1 S1 86.99(8) 15_665 14_455
S1 Cd1 S1 98.38(11) 15_665 14_455
S1 Cd1 S1 98.39(11) 13_575 14_455
S1 Cd1 S1 81.62(11) . 14_455
S1 Cd1 S1 81.62(11) 3_465 14_455
N1 Cd1 S1 17.50(11) 2_675 2_675
N1 Cd1 S1 86.99(8) . 2_675
N1 Cd1 S1 93.01(8) 13_575 2_675
N1 Cd1 S1 86.99(8) 3_465 2_675
N1 Cd1 S1 162.50(11) 14_455 2_675
N1 Cd1 S1 93.01(8) 15_665 2_675
S1 Cd1 S1 81.62(11) 15_665 2_675
S1 Cd1 S1 81.62(11) 13_575 2_675
S1 Cd1 S1 98.38(11) . 2_675
S1 Cd1 S1 98.38(11) 3_465 2_675
S1 Cd1 S1 180.0 14_455 2_675
N1 S1 C1 60.2(3) . .
N1 S1 Cd1 34.51(18) . .
C1 S1 Cd1 94.7(2) . .
N1 C1 N1 132.9(4) 16_556 .
N1 C1 S1 179.2(4) 16_556 .
N1 C1 S1 47.89(17) . .
N1 C1 S1 47.89(17) 16_556 16_556
N1 C1 S1 179.2(4) . 16_556
S1 C1 S1 131.3(4) . 16_556
C2 N2 C4 90.0 16_556 .
C2 N2 C2 180.0 16_556 .
C4 N2 C2 90.0 . .
C2 N2 C4 90.0 16_556 3_565
C4 N2 C4 120.0 . 3_565
C2 N2 C4 90.0 . 3_565
C2 N2 C4 90.0 16_556 2_665
C4 N2 C4 120.0 . 2_665
C2 N2 C4 90.0 . 2_665
C4 N2 C4 120.002(1) 3_565 2_665
N2 C2 C3 144.162(4) . 2_665
N2 C2 C3 144.161(4) . .
C3 C2 C3 60.935(6) 2_665 .
N2 C2 C3 144.161(4) . 3_565
C3 C2 C3 60.938(6) 2_665 3_565
C3 C2 C3 60.937(6) . 3_565
C2 C3 C3 59.532(3) . 2_665
C2 C3 C3 59.531(3) . 3_565
C3 C3 C3 60.0 2_665 3_565
S1 N1 C1 71.9(3) . .
S1 N1 Cd1 128.0(3) . .
C1 N1 Cd1 160.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.082(2) 2_675
Cd1 N1 2.082(2) .
Cd1 N1 2.082(2) 13_575
Cd1 N1 2.082(2) 3_465
Cd1 N1 2.082(2) 14_455
Cd1 N1 2.082(2) 15_665
Cd1 S1 2.897(3) 15_665
Cd1 S1 2.897(3) 13_575
Cd1 S1 2.897(3) .
Cd1 S1 2.897(3) 3_465
Cd1 S1 2.897(3) 14_455
Cd1 S1 2.897(3) 2_675
S1 N1 1.105(4) .
S1 C1 1.416(5) .
C1 N1 1.293(2) 16_556
C1 N1 1.293(2) .
C1 S1 1.416(5) 16_556
N2 C2 1.4900 16_556
N2 C4 1.49000(13) .
N2 C2 1.4900 .
N2 C4 1.49000(13) 3_565
N2 C4 1.49003(13) 2_665
C2 C3 1.5100 2_665
C2 C3 1.5100 .
C2 C3 1.5100 3_565
C3 C3 1.53129(18) 2_665
C3 C3 1.53134(18) 3_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 S1 N1 36.59(5) 2_675 .
N1 Cd1 S1 N1 179.999(2) 13_575 .
N1 Cd1 S1 N1 -36.59(5) 3_465 .
N1 Cd1 S1 N1 -143.41(5) 14_455 .
N1 Cd1 S1 N1 143.41(5) 15_665 .
S1 Cd1 S1 N1 130.09(7) 15_665 .
S1 Cd1 S1 N1 22(2) 13_575 .
S1 Cd1 S1 N1 -49.91(7) 3_465 .
S1 Cd1 S1 N1 -130.09(7) 14_455 .
S1 Cd1 S1 N1 49.91(7) 2_675 .
N1 Cd1 S1 C1 36.59(5) 2_675 .
N1 Cd1 S1 C1 -0.001(1) . .
N1 Cd1 S1 C1 179.998(1) 13_575 .
N1 Cd1 S1 C1 -36.59(5) 3_465 .
N1 Cd1 S1 C1 -143.41(5) 14_455 .
N1 Cd1 S1 C1 143.41(5) 15_665 .
S1 Cd1 S1 C1 130.09(7) 15_665 .
S1 Cd1 S1 C1 22(2) 13_575 .
S1 Cd1 S1 C1 -49.91(7) 3_465 .
S1 Cd1 S1 C1 -130.09(7) 14_455 .
S1 Cd1 S1 C1 49.91(7) 2_675 .
N1 S1 C1 N1 180(3) . 16_556
Cd1 S1 C1 N1 180(3) . 16_556
Cd1 S1 C1 N1 0.0 . .
N1 S1 C1 S1 180.0 . 16_556
Cd1 S1 C1 S1 180.000(2) . 16_556
C2 N2 C2 C3 90.00(9) 16_556 2_665
C4 N2 C2 C3 180.0 . 2_665
C4 N2 C2 C3 60.0 3_565 2_665
C4 N2 C2 C3 -60.0 2_665 2_665
C2 N2 C2 C3 -150.00(9) 16_556 .
C4 N2 C2 C3 -60.0 . .
C4 N2 C2 C3 180.0 3_565 .
C4 N2 C2 C3 60.0 2_665 .
C2 N2 C2 C3 -30.00(9) 16_556 3_565
C4 N2 C2 C3 60.0 . 3_565
C4 N2 C2 C3 -60.0 3_565 3_565
C4 N2 C2 C3 180.0 2_665 3_565
N2 C2 C3 C3 -144.541(1) . 2_665
C3 C2 C3 C3 70.917(3) 3_565 2_665
N2 C2 C3 C3 144.542(1) . 3_565
C3 C2 C3 C3 -70.917(3) 2_665 3_565
Cd1 S1 N1 C1 180.0 . .
C1 S1 N1 Cd1 179.999(1) . .
N1 C1 N1 S1 180.002(1) 16_556 .
S1 C1 N1 S1 0.00(12) 16_556 .
N1 C1 N1 Cd1 0.004(3) 16_556 .
S1 C1 N1 Cd1 180.001(3) . .
S1 C1 N1 Cd1 180(3) 16_556 .
N1 Cd1 N1 S1 -141.52(3) 2_675 .
N1 Cd1 N1 S1 -27.2(13) 13_575 .
N1 Cd1 N1 S1 141.52(3) 3_465 .
N1 Cd1 N1 S1 38.48(3) 14_455 .
N1 Cd1 N1 S1 -38.48(3) 15_665 .
S1 Cd1 N1 S1 -49.28(5) 15_665 .
S1 Cd1 N1 S1 180.001(1) 13_575 .
S1 Cd1 N1 S1 130.72(5) 3_465 .
S1 Cd1 N1 S1 49.28(5) 14_455 .
S1 Cd1 N1 S1 -130.72(5) 2_675 .
N1 Cd1 N1 C1 38.48(3) 2_675 .
N1 Cd1 N1 C1 152.8(13) 13_575 .
N1 Cd1 N1 C1 -38.48(3) 3_465 .
N1 Cd1 N1 C1 -141.52(3) 14_455 .
N1 Cd1 N1 C1 141.52(3) 15_665 .
S1 Cd1 N1 C1 130.71(5) 15_665 .
S1 Cd1 N1 C1 -0.001(3) 13_575 .
S1 Cd1 N1 C1 179.998(3) . .
S1 Cd1 N1 C1 -49.28(5) 3_465 .
S1 Cd1 N1 C1 -130.72(5) 14_455 .
S1 Cd1 N1 C1 49.28(5) 2_675 .
