#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100659.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_1100659
_chemical_formula_sum 'C3 H12 Cl Cu N6 S3'
_chemical_formula_moiety
;
C3 H12 Cl Cu N6 S3
;
loop_
_publ_author_name
'S. Lakshmi'
'M. A. Sridhar'
'J. S. Prasad'
'V. Srinivasan'
'M. A. Kandhaswamy'
'M. Dhandapani'
_chemical_name_systematic
;
Tetrathiourea Copper (II) chloride
;
_chemical_name_common
;
Tetrathiourea Copper (II) chloride
;
_cell_volume   2483.1(1)
_exptl_crystal_density_diffrn 1.751
_refine_ls_R_factor_gt 0.0362
_refine_ls_wR_factor_gt ?
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 41 21 2'
_symmetry_Int_Tables_number 92
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y+1/2,x+1/2,z+1/4
3 -x,-y,z+1/2
4 y+1/2,-x+1/2,z-1/4
5 x+1/2,-y+1/2,-z-1/4
6 -x+1/2,y+1/2,-z+1/4
7 y,x,-z
8 -y,-x,-z+1/2
_cell_length_a 13.4090(5)
_cell_length_b 13.4090(5)
_cell_length_c 13.8100(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
C
H
Cl
Cu
N
S
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
Cu1 Cu 0.97121(4)  0.35595(4)  0.08493(3)  0.0371(2)
S2 S 0.88974(7)  0.49322(6)  0.00024(6)  0.0294(2)
C3 C 0.9224(3)  0.6072(3)  0.0498(3)  0.0335(7)
N4 N 0.9771(4)  0.6106(3)  0.1281(3)  0.056(1)
N5 N 0.8927(3)  0.6906(3)  0.0109(3)  0.054(1)
S6 S 1.11754(8)  0.31439(9)  0.01150(8)  0.0440(3)
C7 C 1.0856(4)  0.2639(4)  -0.1006(3)  0.049(1)
N8 N 1.1568(4)  0.2623(5)  -0.1697(3)  0.085(2)
N9 N 0.9992(4)  0.2289(4)  -0.1210(3)  0.064(1)
S10 S  0.84462(7)  0.23521(8)  0.07583(7)  0.0380(2)
C11 C  0.8950(3)  0.1222(3)  0.1087(3)  0.0381(8)
N12 N  0.9905(3)  0.1068(3)  0.1106(3)  0.059(1)
N13 N   0.8374(4)  0.0482(4)  0.1327(3)  0.069(1)
Cl14 Cl 1.0175(1)  0.14442(8)  -0.34353(9)  0.0690(5)