#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101371.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_8101371
loop_
_publ_author_name
'Jiang, Xue Ning'
'Yu, Wen Tao'
'Xu, Dong'
'Yuan, Duo Rong'
'Lu, Meng Kai'
'Guo, Shi Yi'
'Meng, Fan Qing'
'Zhang, Guang Hui'
'Wang, Xin Qiang'
'Jiang, Min Hua'
_publ_section_title
;
Crystal structure of crystal structure of tetrakis(thiourea)cadmium 
tetrakis(thiocyanato)zincate, [Cd(NH₂CSNH₂)₄][Zn(SCN)₄]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_page_last               502
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '[C4N4S4Zn]2- [C4H16N8S4Cd]2+'
_chemical_formula_structural     '[C4 N4 S4 Zn] [C4 H16 N8 S4 Cd]'
_chemical_formula_sum            'C8 H16 Cd N12 S8 Zn'
_chemical_formula_weight         714.69
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2576(16)
_cell_length_b                   17.2576(16)
_cell_length_c                   4.2647(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1270.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.868
_refine_ls_R_factor_obs          0.0688
_refine_ls_wR_factor_obs         0.1782
_cod_original_formula_sum        'C8 H16 Cd N12 S8 Zn '
_cod_database_code               8101371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
Cd1 Cd 0.0000 0.5000 0.2500 0.0338(4) Uani 1 d S . 2 c
Zn1 Zn 0.0000 0.0000 0.0000 0.0690(9) Uani 1 d S . 2 a
C1 C 0.1231(9) -0.0926(9) -0.3698(50) 0.074(4) Uani 1 d . . 8 g
C2 C 0.1951(8) 0.4504(9) 0.4299(43) 0.069(4) Uani 1 d . . 8 g
N1 N 0.0772(7) -0.0608(6) -0.2599(71) 0.075(3) Uani 1 d . . 8 g
N3 N 0.1801(8) 0.3841(9) 0.2991(60) 0.094(6) Uani 1 d . . 8 g
H3A H 0.1329(8) 0.3684(9) 0.2831(60) 0.113 Uiso 1 calc R . 8 g
H3B H 0.2172(8) 0.3559(9) 0.2285(60) 0.113 Uiso 1 calc R . 8 g
S1 S 0.1923(3) -0.1390(3) -0.5603(13) 0.0839(13) Uani 1 d . . 8 g
S2 S 0.1242(2) 0.5113(2) 0.5791(11) 0.0679(10) Uani 1 d . . 8 g
N2' N 0.2641(18) 0.4700(18) 0.5485(154) 0.054(12) Uiso 0.42(15) d P 1 8 g
H2'A H 0.3020(18) 0.4378(18) 0.5409(154) 0.064 Uiso 0.42(15) calc PR 1 8 g
H2'B H 0.2705(18) 0.5149(18) 0.6323(154) 0.064 Uiso 0.42(15) calc PR 1 8 g
N2 N 0.2681(17) 0.4726(16) 0.4421(157) 0.070(9) Uiso 0.58(15) d P 2 8 g
H2A H 0.3038(17) 0.4436(16) 0.3650(157) 0.084 Uiso 0.58(15) calc PR 2 8 g
H2B H 0.2800(17) 0.5162(16) 0.5272(157) 0.084 Uiso 0.58(15) calc PR 2 8 g
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S2 2.570(4) 7_455 ?
Cd1 S2 2.570(4) . ?
Cd1 S2 2.570(4) 2_565 ?
Cd1 S2 2.570(4) 8 ?
Zn1 N1 2.03(2) 4 ?
Zn1 N1 2.03(2) 2 ?
Zn1 N1 2.03(2) . ?
Zn1 N1 2.03(2) 3 ?
C1 N1 1.07(2) . ?
C1 S1 1.65(2) . ?
C2 N3 1.30(2) . ?
C2 N2 1.32(3) . ?
C2 N2' 1.34(4) . ?
C2 S2 1.73(2) . ?
