#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008440.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_2008440
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  717
_journal_page_last  719
_publ_section_title
;
Cadmium isopropylxanthate
;
loop_
_publ_author_name
  'Tomlin, David W.'
  'Cooper, Thomas M.'
  'Zelmon, David E.'
  'Gebeyehu, Zewdu'
  'Hughes, John M.'
_chemical_name_common
;
cadmium isopropylxanthate
;
_chemical_formula_moiety  'C8 H14 Cd O2 S4'
_chemical_formula_sum  'C8 H14 Cd O2 S4'
_chemical_formula_iupac  '[Cd (C4 H7 O S2)2]'
_chemical_formula_weight  382.86
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'A b a 2'
loop_
_symmetry_equiv_pos_as_xyz
  '+x,+y,+z'
  '-x,-y,+z'
  '1/2-x,1/2+y,+z'
  '1/2+x,1/2-y,+z'
  '+x,1/2+y,1/2+z'
  '-x,1/2-y,1/2+z'
  '1/2-x,+y,1/2+z'
  '1/2+x,-y,1/2+z'
_cell_length_a  20.652(2)
_cell_length_b  8.8934(6)
_cell_length_c  7.5917(5)
_cell_angle_alpha  90.0000
_cell_angle_beta  90.0000
_cell_angle_gamma  90.0000
_cell_volume  1394.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.822
_diffrn_ambient_temperature  273
_refine_ls_R_factor_obs  .025
_refine_ls_wR_factor_obs  .034
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_occupancy
_atom_site_type_symbol
  Cd  .5  .5  .2300  .03054(6) Uani  .50 Cd
  S1  .48845(3)  .29468(8)  -.00900(10)
  .0311(2) Uani 1.00 S
  S2  .39918(4)  .54239(9)  .41420(10)
  .0339(2) Uani 1.00 S
  O1  .38280(10)
  .2498(2)  .1585(2)  .0360(7) Uani 1.00 O
  C1  .42040(10)
  .1972(3)  .0315(3)  .0283(7) Uani 1.00 C
  C2  .32580(10)
  .1655(3)  .2226(4)  .0387(9) Uani 1.00 C
  C3  .2731(2)  .2818(4)  .2498(5)  .0520(10)
  Uani 1.00 C
  C4  .3446(2)  .0849(5)  .3852(7)  .092(2) Uani 1.00 C
  H2A  .3139  .2179  .1200  .0558 Uiso 1.00 H
  H3A  .2637  .3295  .1407  .0708 Uiso 1.00 H
  H3B  .2870  .3555  .3325  .0708 Uiso 1.00 H
  H3C  .2349  .2344  .2930  .0708 Uiso 1.00 H
  H4A  .3160  .0027  .4044  .1003 Uiso 1.00 H
  H4B  .3876  .0491  .3745  .1003 Uiso 1.00 H
  H4C  .3420  .1518  .4836  .1003 Uiso 1.00 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
_atom_site_aniso_type_symbol
  Cd  .03587(9)  .02785(8)  .02949(8)  -.00158(8)  .0000000  .0000000 Cd
  S1  .0400(2)  .0312(2)  .0347(3)  -.0123(2)  .0110(2)  -.0111(2) S
  S2  .0391(3)  .0354(2)  .0509(3)  -.0122(3)  .0106(3)  -.0223(3) S
  O1  .0430(10)
  .0354(9)  .0425(9)  -.0136(7)  .0166(7)  -.0154(9) O
  C1  .0330(10)
  .0253(9)  .0300(10)
  -.0019(9)  .0025(8)  -.0040(9) C
  C2  .0360(10)
  .0460(10)
  .0460(10)
  -.0139(9)  .0120(10)
  -.0100(10)
  C
  C3  .0400(10)
  .066(2)  .054(2)  -.0020(10)
  .0030(10)
  -.005(2) C
  C4  .059(2)  .071(2)  .099(3)  -.003(2)  .011(2)  .040(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cd S1 . . 2.5850(10)
  yes
  Cd S1 . 2_665 2.5850(10)
  no
  Cd S2 . . 2.5360(10)
  yes
  Cd S2 . 2_665 2.5360(10)
  no
  S1 C1 . . 1.680(3) yes
  S2 C1 . 5_555 1.697(3) no
  O1 C1 . . 1.323(3) yes
  O1 C2 . . 1.479(3) yes
  C2 C3 . . 1.515(5) no
  C2 C4 . . 1.480(6) no
_cod_database_code 2008440