#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012314.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_2012314
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1285
_journal_page_last  1287
_publ_section_title
;
poly[Cadmium(II)-\m-4,4'-oxydianiline-N:N'-di-\m-thiocyanato-N:S]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Chen, Hong-Ji'
  'Yu, Wen-Juan'
  'Chen, Xiao-Ming'
  'Zheng, Wen-Jie'
_chemical_formula_moiety  'C14 H12 Cd N4 O S2'
_chemical_formula_sum  'C14 H12 Cd N4 O S2'
_chemical_formula_iupac  '[Cd (C12 H12 N2 O) (C N S)2]'
_chemical_formula_weight  428.80
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  9.441(4)
_cell_length_b  8.085(3)
_cell_length_c  20.666(11)
_cell_angle_alpha  90
_cell_angle_beta  93.4900(10)
_cell_angle_gamma  90
_cell_volume  1574.5(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.809
_diffrn_ambient_temperature  293(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  .0000  .0000  .5000  .02878(15) Uani d S 1 . . Cd
  C1  .1479(3)  -.3798(4)  .53864(15)  .0270(6) Uani d . 1 . . C
  C2  .1891(4)  .0104(4)  .64003(15)  .0279(6) Uani d . 1 . . C
  C3  .1521(4)  -.1143(5)  .68226(17)  .0384(8) Uani d . 1 . . C
  H3A  .0538  -.1407  .6861  .080 Uiso d R 1 . . H
  C4  .2560(4)  -.2005(4)  .71909(17)  .0389(8) Uani d . 1 . . C
  H4A  .2301  -.2878  .7476  .080 Uiso d R 1 . . H
  C5  .3977(3)  -.1604(4)  .71383(15)  .0296(7) Uani d . 1 . . C
  C6  .4359(4)  -.0382(4)  .67143(17)  .0331(7) Uani d . 1 . . C
  H6A  .5343  -.0118  .6678  .080 Uiso d R 1 . . H
  C7  .3311(4)  .0463(4)  .63408(17)  .0317(7) Uani d . 1 . . C
  H7A  .3576  .1297  .6040  .080 Uiso d R 1 . . H
  N1  .0760(3)  -.2677(3)  .52703(15)  .0364(7) Uani d . 1 . . N
  N2  .0815(3)  .0997(3)  .60249(13)  .0309(6) Uani d . 1 . . N
  O1  .5000  -.2531(4)  .7500  .0379(8) Uani d S 1 . . O
  S1  .24723(10)  -.54422(12)  .55763(6)  .0440(3) Uani d . 1 . . S
  H2B  -.0009  .1039  .6219  .080 Uiso d . 1 . . H
  H2A  .1173  .2011  .5959  .080 Uiso d . 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  .0293(2)  .0264(2)  .0298(2)  .00725(13)  -.00561(12)  .00048(13)
  C1  .0246(15)  .0250(15)  .0316(16)  .0005(12)  .0042(12)  .0020(13)
  C2  .0320(16)  .0274(15)  .0237(14)  -.0002(13)  -.0025(12)  -.0027(12)
  C3  .0298(17)  .048(2)  .0368(19)  -.0087(15)  -.0030(14)  .0064(16)
  C4  .0396(19)  .042(2)  .0339(19)  -.0101(16)  -.0036(15)  .0126(16)
  C5  .0323(16)  .0273(16)  .0277(16)  .0014(13)  -.0093(13)  -.0023(13)
  C6  .0263(16)  .0380(18)  .0349(17)  -.0002(13)  .0013(13)  -.0004(14)
  C7  .0321(17)  .0292(15)  .0340(17)  -.0001(13)  .0035(13)  .0033(13)
  N1  .0350(15)  .0282(15)  .0463(17)  .0064(12)  .0044(13)  .0053(13)
  N2  .0297(14)  .0314(14)  .0313(14)  .0023(11)  -.0011(11)  -.0015(11)
  O1  .0417(19)  .0290(17)  .0406(19)  .000  -.0181(16)  .000
  S1  .0277(4)  .0306(4)  .0747(7)  .0084(3)  .0113(4)  .0211(4)
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 . 2.338(3) y
  Cd1 N1 5_556 2.338(3) ?
  Cd1 N2 5_556 2.352(3) ?
  Cd1 N2 . 2.352(3) y
  Cd1 S1 7_546 2.7544(13) y
  Cd1 S1 3_455 2.7544(13) ?
  C1 N1 . 1.149(4) y
  C1 S1 . 1.660(3) y
  C2 C7 . 1.384(5) ?
  C2 C3 . 1.392(5) ?
  C2 N2 . 1.435(4) y
  C3 C4 . 1.391(5) ?
  C3 H3A .  .9600 ?
  C4 C5 . 1.387(5) ?
  C4 H4A .  .9599 ?
  C5 C6 . 1.383(5) ?
  C5 O1 . 1.402(3) y
  C6 C7 . 1.396(5) ?
  C6 H6A .  .9600 ?
  C7 H7A .  .9600 ?
  N2 H2B .  .8978 ?
  N2 H2A .  .9002 ?
  O1 C5 2_656 1.402(3) ?
  S1 Cd1 3_545 2.7544(13) ?