#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008195.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_2008195
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  174
_journal_page_last  176
_publ_section_title
;
A binuclear cadmium(II) complex: bis(diisopropyldithiocarbamate)cadmium(II)
;
loop_
_publ_author_name
  'Fang-fang Jian'
  'Zuo-xiang Wang'
  'Hoong-Kun Fun'
  'Zhi-ping Bai'
  'Xiao-zeng You'
_chemical_formula_moiety  '[Cd2 (C28 H56 N4 S8)]'
_chemical_formula_sum  'C28 H56 Cd2 N4 S8'
_chemical_formula_weight  930.04
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.6017(10)
_cell_length_b  11.2268(11)
_cell_length_c  16.7520(15)
_cell_angle_alpha  90.00
_cell_angle_beta  108.936(8)
_cell_angle_gamma  90.00
_cell_volume  2063.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.497
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0411
_refine_ls_wR_factor_obs  0.0989
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1 0.40426(3) 0.57078(3) 0.05192(2) 0.04055(10) Uani d . 1 . Cd
  S1 0.24257(10) 0.45730(10) -0.06243(8) 0.0550(3) Uani d . 1 . S
  S2 0.46991(9) 0.33284(9) 0.03408(5) 0.0372(2) Uani d . 1 . S
  S3 0.30275(10) 0.73783(11) 0.11349(6) 0.0509(3) Uani d . 1 . S
  S4 0.50827(10) 0.58620(9) 0.21130(6) 0.0445(2) Uani d . 1 . S
  N1 0.2851(3) 0.2290(3) -0.0860(2) 0.0369(7) Uani d . 1 . N
  N2 0.4014(3) 0.7497(3) 0.2810(2) 0.0369(7) Uani d . 1 . N
  C1 0.3141(7) 0.0299(6) -0.0221(6) 0.092(2) Uani d . 1 . C
  C2 0.3721(8) 0.0701(7) -0.1536(6) 0.088(2) Uani d . 1 . C
  C3 0.3605(4) 0.1184(4) -0.0721(3) 0.0558(11) Uani d . 1 . C
  C4 0.0590(4) 0.2339(6) -0.1089(4) 0.0594(12) Uani d . 1 . C
  C5 0.1410(7) 0.2846(7) -0.2288(3) 0.071(2) Uani d . 1 . C
  C6 0.1592(4) 0.2148(4) -0.1483(3) 0.0472(10) Uani d . 1 . C
  C7 0.3257(3) 0.3295(3) -0.0448(2) 0.0344(7) Uani d . 1 . C
  C8 0.3744(9) 0.9648(7) 0.3053(8) 0.099(3) Uani d . 1 . C
  C9 0.2290(7) 0.8095(8) 0.3283(4) 0.084(2) Uani d . 1 . C
  C10 0.3113(4) 0.8458(4) 0.2785(3) 0.0534(11) Uani d . 1 . C
  C11 0.4677(7) 0.5963(6) 0.3967(4) 0.070(2) Uani d . 1 . C
  C12 0.6189(5) 0.7489(6) 0.3775(4) 0.070(2) Uani d . 1 . C
  C13 0.4865(5) 0.7208(4) 0.3670(2) 0.0525(11) Uani d . 1 . C
  C14 0.4041(3) 0.6972(3) 0.2107(2) 0.0335(7) Uani d . 1 . C
  H1A 0.332(11)  0.073(9)  0.029(7)  0.19(5)  Uiso d . 1 . H
  H1B 0.364(5)  -0.040(5)  -0.016(3)  0.070(15) Uiso d . 1 . H
  H1C 0.228(7)  0.012(6)  -0.049(4)  0.10(2)  Uiso d . 1 . H
  H2A 0.395(7)  0.116(7)  -0.191(5)  0.11(3)  Uiso d . 1 . H
  H2B 0.302(6)  0.028(6)  -0.184(4)  0.09(2)  Uiso d . 1 . H
  H2C 0.440(8)  0.032(7)  -0.137(5)  0.12(3)  Uiso d . 1 . H
  H3 0.433(4)  0.139(4)  -0.037(3)  0.057(13) Uiso d . 1 . H
  H4A 0.064(6)  0.185(6)  -0.055(4)  0.10(2)  Uiso d . 1 . H
  H4B -0.021(5)  0.205(5)  -0.146(3)  0.079(16) Uiso d . 1 . H
  H4C 0.054(5)  0.313(5)  -0.092(3)  0.064(15) Uiso d . 1 . H
  H5A 0.198(7)  0.291(7)  -0.249(4)  0.11(3)  Uiso d . 1 . H
  H5B 0.126(5)  0.361(6)  -0.225(4)  0.07(2)  Uiso d . 1 . H
  H5C 0.070(6)  0.258(5)  -0.267(4)  0.083(18) Uiso d . 1 . H
  H6 0.155(3)  0.137(3)  -0.161(2)  0.020(8) Uiso d . 1 . H
  H8A 0.416(6)  0.986(6)  0.276(4)  0.07(2)  Uiso d . 1 . H
  H8B 0.416(8)  0.946(7)  0.359(5)  0.11(3)  Uiso d . 1 . H
  H8C 0.319(5)  1.020(6)  0.302(4)  0.077(17) Uiso d . 1 . H
  H9A 0.199(8)  0.728(8)  0.313(5)  0.15(4)  Uiso d . 1 . H
  H9B 0.158(5)  0.852(5)  0.309(3)  0.073(16) Uiso d . 1 . H
  H9C 0.273(5)  0.816(5)  0.389(4)  0.085(18) Uiso d . 1 . H
  H10 0.256(4)  0.848(4)  0.226(3)  0.058(13) Uiso d . 1 . H
  H11A 0.384(5)  0.591(4)  0.393(3)  0.047(13) Uiso d . 1 . H
  H11B 0.530(7)  0.594(6)  0.449(4)  0.10(2)  Uiso d . 1 . H
  H11C 0.469(6)  0.528(7)  0.357(5)  0.12(3)  Uiso d . 1 . H
  H12A 0.631(7)  0.822(7)  0.349(5)  0.12(3)  Uiso d . 1 . H
  H12B 0.656(5)  0.692(5)  0.345(3)  0.069(15) Uiso d . 1 . H
  H12C 0.667(6)  0.743(6)  0.431(4)  0.10(2)  Uiso d . 1 . H
  H13 0.460(3)  0.776(4)  0.400(2)  0.037(10) 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 0.0443(2) 0.0448(2) 0.03515(15) -0.00650(13) 0.01647(11) -0.01060(12)
  S1 0.0461(6) 0.0375(5) 0.0653(7) 0.0022(5) -0.0043(5) -0.0090(5)
  S2 0.0385(5) 0.0408(5) 0.0298(4) -0.0047(4) 0.0076(3) -0.0016(4)
  S3 0.0516(6) 0.0643(7) 0.0327(4) 0.0195(5) 0.0079(4) -0.0035(4)
  S4 0.0482(5) 0.0464(6) 0.0358(4) 0.0123(5) 0.0095(4) -0.0072(4)
  N1 0.036(2) 0.0316(15) 0.041(2) -0.0020(13) 0.0095(13) -0.0023(13)
  N2 0.045(2) 0.036(2) 0.0294(14) 0.0072(14) 0.0127(13) -0.0046(12)
  C1 0.065(4) 0.051(3) 0.147(7) 0.007(3) 0.017(4) 0.036(4)
  C2 0.078(4) 0.074(4) 0.112(6) 0.009(4) 0.030(4) -0.041(4)
  C3 0.046(2) 0.041(2) 0.072(3) 0.005(2) 0.008(2) -0.019(2)
  C4 0.037(2) 0.068(3) 0.072(3) -0.011(2) 0.016(2) 0.004(3)
  C5 0.068(4) 0.092(5) 0.044(3) -0.016(4) 0.006(3) -0.002(3)
  C6 0.041(2) 0.043(2) 0.052(2) -0.008(2) 0.007(2) -0.009(2)
  C7 0.038(2) 0.034(2) 0.031(2) -0.006(2) 0.0111(14) -0.0019(14)
  C8 0.116(7) 0.049(3) 0.150(9) 0.014(4) 0.068(7) -0.005(4)
  C9 0.077(4) 0.111(6) 0.076(4) 0.026(4) 0.041(3) -0.011(4)
  C10 0.061(3) 0.058(3) 0.041(2) 0.018(2) 0.017(2) -0.004(2)
  C11 0.091(4) 0.077(4) 0.049(3) 0.020(3) 0.031(3) 0.020(3)
  C12 0.070(3) 0.070(4) 0.053(3) 0.005(3) -0.006(3) -0.012(3)
  C13 0.069(3) 0.052(3) 0.032(2) 0.013(2) 0.009(2) -0.006(2)
  C14 0.037(2) 0.033(2) 0.031(2) -0.002(2) 0.0128(14) -0.0017(14)
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 S1 . 2.5455(11) yes
  Cd1 S4 . 2.5541(10) yes
  Cd1 S2 3_665 2.5966(10) yes
  Cd1 S3 . 2.5994(11) yes
  Cd1 S2 . 2.8201(10) yes
  S1 C7 . 1.700(4) yes
  S2 C7 . 1.765(4) yes
  S2 Cd1 3_665 2.5966(10) yes
  S3 C14 . 1.733(3) yes
  S4 C14 . 1.733(4) yes
  N1 C7 . 1.326(4) yes
  N1 C3 . 1.494(5) yes
  N1 C6 . 1.502(5) yes
  N2 C14 . 1.326(4) yes
  N2 C10 . 1.493(5) yes
  N2 C13 . 1.495(5) yes
  C1 C3 . 1.506(9) ?
  C2 C3 . 1.515(9) ?
  C4 C6 . 1.528(7) ?
  C5 C6 . 1.513(8) ?
  C8 C10 . 1.519(9) ?
  C9 C10 . 1.514(8) ?
  C11 C13 . 1.523(7) ?
  C12 C13 . 1.522(8) ?