#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011466.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_2011466
loop_
_publ_author_name
'Zhu, Huai-Gang'
'Yang, Guang'
'Chen, Xiao-Ming'
'Ng, Seik Weng'
_publ_section_title
;
catena-Poly[[[bis(N,N'-diphenylthiourea)cadmium(II)]-di-\m-thiocyanato]
dihydrate]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e430
_journal_page_last               e431
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (N C S)2 (C13 H12 N2 S)2], 2H2 O'
_chemical_formula_structural     'Cd (N C S)2 (C13 H12 N2 S)2, 2(H2O)'
_chemical_formula_sum            'C28 H28 Cd N6 O2 S4'
_chemical_formula_weight         721.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 89.98(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.643(2)
_cell_length_b                   15.625(8)
_cell_length_c                   17.641(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1555.0(10)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.540
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 .5000 .5000 .5000 .03460(10) Uani d S 1 . . Cd
S1 .22420(10) .50856(6) .37042(4) .0477(2) Uani d . 1 . . S
S2 .69070(10) .36619(5) .43860(4) .0377(2) Uani d . 1 . . S
O1w .7507(9) .0194(3) .5304(2) .119(2) Uani d . 1 . . O
N1 -.2007(5) .5787(2) .4231(2) .0470(10) Uani d . 1 . . N
N2 .8030(5) .2088(2) .48290(10) .0390(10) Uani d . 1 . . N
N3 .5688(5) .2840(2) .56530(10) .0420(10) Uani d . 1 . . N
C1 -.0230(5) .5505(2) .4020(2) .0350(10) Uani d . 1 . . C
C2 .6876(5) .2820(2) .4998(2) .0330(10) Uani d . 1 . . C
C3 .9456(5) .1941(2) .4166(2) .0360(10) Uani d . 1 . . C
C4 .8850(6) .1275(2) .3691(2) .0470(10) Uani d . 1 . . C
C5 1.0279(7) .1082(2) .3075(2) .0560(10) Uani d . 1 . . C
C6 1.2267(7) .1555(2) .2932(2) .0540(10) Uani d . 1 . . C
C7 1.2846(6) .2228(2) .3403(2) .0530(10) Uani d . 1 . . C
C8 1.1446(6) .2427(2) .4026(2) .0440(10) Uani d . 1 . . C
C9 .5827(6) .2187(2) .6225(2) .0380(10) Uani d . 1 . . C
C10 .4059(7) .1590(2) .6303(2) .0550(10) Uani d . 1 . . C
C11 .4251(8) .0973(3) .6862(2) .0710(10) Uani d . 1 . . C
C12 .6209(8) .0949(3) .7332(2) .0620(10) Uani d . 1 . . C
C13 .7919(8) .1546(3) .7260(2) .0640(10) Uani d . 1 . . C
C14 .7754(7) .2169(2) .6705(2) .0520(10) Uani d . 1 . . C
H1w1 .6974 -.0235 .5552 .050 Uiso d . 1 . . H
H1w2 .8643 .0401 .5604 .050 Uiso d . 1 . . H
H2 .7901 .1673 .5147 .058 Uiso calc R 1 . . H
H3 .4780 .3272 .5737 .063 Uiso calc R 1 . . H
H4 .7489 .0956 .3784 .070 Uiso calc R 1 . . H
H5 .9882 .0629 .2757 .084 Uiso calc R 1 . . H
H6 1.3227 .1423 .2520 .081 Uiso calc R 1 . . H
H7 1.4190 .2553 .3302 .079 Uiso calc R 1 . . H
H8 1.1844 .2881 .4343 .065 Uiso calc R 1 . . H
H10 .2748 .1600 .5983 .083 Uiso calc R 1 . . H
H11 .3052 .0570 .6923 .106 Uiso calc R 1 . . H
H12 .6347 .0523 .7697 .093 Uiso calc R 1 . . H
H13 .9217 .1539 .7585 .096 Uiso calc R 1 . . H
H14 .8946 .2576 .6656 .078 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 .0336(2) .0313(2) .0388(2) .00680(10) .00240(10) -.00040(10)
S1 .0369(4) .0695(6) .0366(4) .0169(4) -.0002(3) -.0088(4)
S2 .0477(4) .0314(4) .0340(4) .0075(3) .0058(3) .0013(3)
O1w .162(4) .099(3) .097(3) .036(3) .035(3) .036(2)
N1 .0350(10) .047(2) .058(2) .0070(10) .0060(10) .0030(10)
N2 .049(2) .0290(10) .0390(10) .0060(10) .0120(10) .0020(10)
N3 .047(2) .0370(10) .0420(10) .0120(10) .0120(10) .0040(10)
C1 .034(2) .037(2) .034(2) .0020(10) .0000(10) .0010(10)
C2 .0330(10) .0300(10) .037(2) .0020(10) .0020(10) -.0030(10)
C3 .037(2) .033(2) .037(2) .0040(10) .0040(10) -.0010(10)
C4 .049(2) .041(2) .051(2) -.004(2) .006(2) -.006(2)
C5 .065(2) .053(2) .050(2) -.002(2) .005(2) -.017(2)
C6 .057(2) .062(2) .043(2) .006(2) .013(2) -.008(2)
C7 .041(2) .059(2) .059(2) -.005(2) .013(2) -.004(2)
C8 .039(2) .045(2) .047(2) .0010(10) .0030(10) -.0090(10)
C9 .043(2) .0320(10) .038(2) .0040(10) .0120(10) .0000(10)
C10 .048(2) .060(2) .058(2) -.011(2) .005(2) .007(2)
C11 .080(3) .057(2) .074(3) -.023(2) .031(2) .006(2)
C12 .086(3) .051(2) .049(2) .013(2) .020(2) .011(2)
C13 .068(3) .075(3) .048(2) .014(2) .003(2) .014(2)
C14 .053(2) .055(2) .047(2) -.006(2) .005(2) .006(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 1_655 2.491(3) yes
Cd1 N1 3_566 2.491(3) yes
Cd1 S1 . 2.769(2) yes
Cd1 S1 3_666 2.769(2) yes
Cd1 S2 . 2.5890(10) yes
Cd1 S2 3_666 2.5890(10) yes
S1 C1 . 1.639(3) no
S2 C2 . 1.701(3) no
N1 C1 . 1.157(4) no
N2 C2 . 1.349(4) no
N2 C3 . 1.438(4) no
N3 C2 . 1.336(4) no
N3 C9 . 1.438(4) no
C3 C8 . 1.379(4) no
C3 C4 . 1.378(4) no
C4 C5 . 1.387(4) no
C5 C6 . 1.367(5) no
C6 C7 . 1.380(5) no
C7 C8 . 1.388(4) no
C9 C10 . 1.373(5) no
C9 C14 . 1.379(5) no
C10 C11 . 1.385(5) no
C11 C12 . 1.382(6) no
C12 C13 . 1.348(6) no
C13 C14 . 1.383(5) no
O1w H1w1 . .8600 no
O1w H1w2 . .8900 no
N2 H2 . .8600 no
N3 H3 . .8600 no
C4 H4 . .9300 no
C5 H5 . .9300 no
C6 H6 . .9300 no
C7 H7 . .9300 no
C8 H8 . .9300 no
C10 H10 . .9300 no
C11 H11 . .9300 no
C12 H12 . .9300 no
C13 H13 . .9300 no
C14 H14 . .9300 no