#------------------------------------------------------------------------------
#$Date: 2019-12-14 01:36:52 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003443.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_4003443
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_moiety         'C3 Cd N3 S3, C7 H17 Br N'
_chemical_formula_sum            'C10 H17 Br Cd N4 S3'
_chemical_formula_weight         481.77
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.702(2)
_cell_length_b                   17.0024(18)
_cell_length_c                   10.8512(7)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.18
_cell_volume                     3450.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.937
_exptl_absorpt_correction_T_max  0.5065
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+18.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                2153
_reflns_number_total             3034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b04232_si_008.cif
_cod_data_source_block           Br_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_database_code               4003443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C9 C 0.3768(4) 0.1325(4) 0.2923(6) 0.0553(18) Uani 1 1 d U
S3 S 0.49393(11) 0.17699(14) -0.09225(16) 0.0786(6) Uani 1 1 d U
Cd1 Cd 0.37585(3) 0.23759(3) 0.02418(4) 0.05607(16) Uani 1 1 d U
S1 S 0.36857(15) 0.09840(13) 0.15159(19) 0.0887(8) Uani 1 1 d U
N4 N 0.3832(3) 0.1529(4) 0.3940(5) 0.0723(19) Uani 1 1 d U
C8 C 0.4672(3) 0.1960(4) -0.2328(6) 0.0519(18) Uani 1 1 d U
N2 N 0.4486(3) 0.2922(4) 0.1683(5) 0.0655(16) Uani 1 1 d U
S2 S 0.25588(12) 0.29732(16) 0.13225(18) 0.0843(7) Uani 1 1 d U
C10 C 0.2840(3) 0.3071(4) 0.2726(6) 0.0541(18) Uani 1 1 d U
N3 N 0.2981(3) 0.1820(4) -0.1233(5) 0.0718(18) Uani 1 1 d U
N1 N 0.6156(7) 0.0598(6) 0.2943(11) 0.167(3) Uani 1 1 d U
C4 C 0.6331(7) 0.1741(7) 0.1609(13) 0.171(5) Uani 1 1 d U
H4A H 0.6111 0.2036 0.2261 0.256 Uiso 1 1 calc R
H4B H 0.5984 0.1636 0.0978 0.256 Uiso 1 1 calc R
H4C H 0.6719 0.2039 0.1266 0.256 Uiso 1 1 calc R
C6 C 0.5770(10) 0.1022(9) 0.3810(13) 0.191(4) Uani 1 1 d U
H6A H 0.5379 0.0689 0.4079 0.229 Uiso 1 1 calc R
H6B H 0.5557 0.1465 0.3383 0.229 Uiso 1 1 calc R
C7 C 0.6117(8) 0.1336(8) 0.4933(12) 0.167(3) Uani 1 1 d U
H7A H 0.5885 0.1832 0.5116 0.201 Uiso 1 1 calc R
H7B H 0.6607 0.1459 0.4710 0.201 Uiso 1 1 calc R
Br1 Br 0.61568(6) 0.07865(8) 0.63808(12) 0.1210(4) Uani 1 1 d U
C3 C 0.6606(9) 0.0991(7) 0.2102(12) 0.147(4) Uani 1 1 d U
H3A H 0.7012 0.1154 0.2613 0.176 Uiso 1 1 calc R
C5 C 0.6951(9) 0.0522(9) 0.1100(15) 0.210(6) Uani 1 1 d U
H5A H 0.7130 0.0038 0.1433 0.315 Uiso 1 1 calc R
H5B H 0.7339 0.0818 0.0751 0.315 Uiso 1 1 calc R
H5C H 0.6605 0.0410 0.0470 0.315 Uiso 1 1 calc R
C1 C 0.6473(8) -0.0097(7) 0.3483(12) 0.167(3) Uani 1 1 d U
H1A H 0.6809 0.0056 0.4108 0.251 Uiso 1 1 calc R
H1B H 0.6716 -0.0392 0.2856 0.251 Uiso 1 1 calc R
H1C H 0.6106 -0.0416 0.3845 0.251 Uiso 1 1 calc R
C2 C 0.5642(9) 0.0207(11) 0.1977(17) 0.245(6) Uani 1 1 d U
H2A H 0.5390 0.0610 0.1533 0.368 Uiso 1 1 calc R
H2B H 0.5304 -0.0123 0.2398 0.368 Uiso 1 1 calc R
H2C H 0.5916 -0.0104 0.1411 0.368 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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
N4 C9 S1 176.6(6) . .
C8 S3 Cd1 96.3(2) . .
N2 Cd1 N4 93.1(2) . 7_565
N2 Cd1 N3 178.8(2) . .
N4 Cd1 N3 86.9(2) 7_565 .
N2 Cd1 S2 92.56(16) . .
N4 Cd1 S2 90.68(16) 7_565 .
N3 Cd1 S2 86.20(16) . .
N2 Cd1 S1 92.05(16) . .
N4 Cd1 S1 173.09(16) 7_565 .
N3 Cd1 S1 88.03(17) . .
S2 Cd1 S1 93.65(8) . .
N2 Cd1 S3 89.33(16) . .
N4 Cd1 S3 88.47(16) 7_565 .
N3 Cd1 S3 91.92(16) . .
S2 Cd1 S3 177.97(6) . .
S1 Cd1 S3 87.03(7) . .
C9 S1 Cd1 99.1(2) . .
C9 N4 Cd1 143.5(6) . 7_566
N2 C8 S3 178.7(7) 7_565 .
C8 N2 Cd1 153.9(5) 7_566 .
C10 S2 Cd1 100.1(3) . .
N3 C10 S2 173.4(6) 7_566 .
C10 N3 Cd1 136.7(6) 7_565 .
C6 N1 C3 120.2(11) . .
C6 N1 C1 111.3(12) . .
C3 N1 C1 113.8(12) . .
C6 N1 C2 110.7(14) . .
C3 N1 C2 97.7(12) . .
C1 N1 C2 100.2(11) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C6 C7 121.1(15) . .
N1 C6 H6A 107.0 . .
C7 C6 H6A 107.0 . .
N1 C6 H6B 107.0 . .
C7 C6 H6B 107.0 . .
H6A C6 H6B 106.8 . .
C6 C7 Br1 122.8(11) . .
C6 C7 H7A 106.6 . .
Br1 C7 H7A 106.6 . .
C6 C7 H7B 106.6 . .
Br1 C7 H7B 106.6 . .
H7A C7 H7B 106.6 . .
N1 C3 C4 115.8(13) . .
N1 C3 C5 118.5(11) . .
C4 C3 C5 110.3(12) . .
N1 C3 H3A 103.3 . .
C4 C3 H3A 103.3 . .
C5 C3 H3A 103.3 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 N4 1.163(9) .
C9 S1 1.640(7) .
S3 C8 1.637(7) .
S3 Cd1 2.745(2) .
Cd1 N2 2.272(6) .
Cd1 N4 2.341(6) 7_565
Cd1 N3 2.360(6) .
Cd1 S2 2.728(2) .
Cd1 S1 2.744(2) .
N4 Cd1 2.341(6) 7_566
C8 N2 1.146(8) 7_565
N2 C8 1.146(8) 7_566
S2 C10 1.620(7) .
C10 N3 1.175(8) 7_566
N3 C10 1.175(8) 7_565
N1 C6 1.388(17) .
N1 C3 1.410(18) .
N1 C1 1.447(16) .
N1 C2 1.570(19) .
C4 C3 1.476(16) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C6 C7 1.480(19) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 Br1 1.829(13) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C3 C5 1.494(18) .
C3 H3A 0.9800 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
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
C8 S3 Cd1 N2 -138.5(3) . .
C8 S3 Cd1 N4 -45.4(3) . 7_565
C8 S3 Cd1 N3 41.5(3) . .
C8 S3 Cd1 S2 20(2) . .
C8 S3 Cd1 S1 129.4(3) . .
N4 C9 S1 Cd1 -167(11) . .
N2 Cd1 S1 C9 30.8(3) . .
N4 Cd1 S1 C9 169.5(13) 7_565 .
N3 Cd1 S1 C9 -147.9(3) . .
S2 Cd1 S1 C9 -61.9(3) . .
S3 Cd1 S1 C9 120.1(3) . .
S1 C9 N4 Cd1 -175(100) . 7_566
Cd1 S3 C8 N2 -122(28) . 7_565
N4 Cd1 N2 C8 144.8(14) 7_565 7_566
N3 Cd1 N2 C8 54(11) . 7_566
S2 Cd1 N2 C8 54.0(14) . 7_566
S1 Cd1 N2 C8 -39.8(14) . 7_566
S3 Cd1 N2 C8 -126.8(14) . 7_566
N2 Cd1 S2 C10 -25.0(3) . .
N4 Cd1 S2 C10 -118.2(3) 7_565 .
N3 Cd1 S2 C10 155.0(3) . .
S1 Cd1 S2 C10 67.2(3) . .
S3 Cd1 S2 C10 177(46) . .
Cd1 S2 C10 N3 172(6) . 7_566
N2 Cd1 N3 C10 109(10) . 7_565
N4 Cd1 N3 C10 17.7(8) 7_565 7_565
S2 Cd1 N3 C10 108.6(8) . 7_565
S1 Cd1 N3 C10 -157.6(8) . 7_565
S3 Cd1 N3 C10 -70.7(8) . 7_565
C3 N1 C6 C7 -77.5(19) . .
C1 N1 C6 C7 59.3(19) . .
C2 N1 C6 C7 169.8(13) . .
N1 C6 C7 Br1 -91.3(17) . .
C6 N1 C3 C4 -39(2) . .
C1 N1 C3 C4 -174.8(11) . .
C2 N1 C3 C4 80.4(14) . .
C6 N1 C3 C5 -173.6(14) . .
C1 N1 C3 C5 50.6(19) . .
C2 N1 C3 C5 -54.1(17) . .
