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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010504.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_2010504
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  42
_journal_page_last  43
_publ_section_title
;
\m-(4,4'-Bipyridine)-N:N'-bis[bis(pyrrolidinedithiocarboxylato-S,S')zinc(II)]
;
loop_
_publ_author_name
  'Chen, Xiao-Feng'
  'Liu, Shu-Hua'
  'Zhu, Xu-Hui'
  'Vittal, Jagadese J.'
  'Tan, Goek-Kheng'
  'You, Xiao-Zeng'
_chemical_formula_sum  'C30 H40 N6 S8 Zn2'
_chemical_formula_iupac  '[Zn2 (C5 H8 N S2)4 (C10 H8 N2)]'
_chemical_formula_weight  871.90
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+3/4, -y+3/4, z'
  '-x+3/4, y, -z+3/4'
  'x, -y+3/4, -z+3/4'
  'x, y+1/2, z+1/2'
  '-x+3/4, -y+5/4, z+1/2'
  '-x+3/4, y+1/2, -z+5/4'
  'x, -y+5/4, -z+5/4'
  'x+1/2, y, z+1/2'
  '-x+5/4, -y+3/4, z+1/2'
  '-x+5/4, y, -z+5/4'
  'x+1/2, -y+3/4, -z+5/4'
  'x+1/2, y+1/2, z'
  '-x+5/4, -y+5/4, z'
  '-x+5/4, y+1/2, -z+3/4'
  'x+1/2, -y+5/4, -z+3/4'
  '-x, -y, -z'
  'x-3/4, y-3/4, -z'
  'x-3/4, -y, z-3/4'
  '-x, y-3/4, z-3/4'
  '-x, -y+1/2, -z+1/2'
  'x-3/4, y-1/4, -z+1/2'
  'x-3/4, -y+1/2, z-1/4'
  '-x, y-1/4, z-1/4'
  '-x+1/2, -y, -z+1/2'
  'x-1/4, y-3/4, -z+1/2'
  'x-1/4, -y, z-1/4'
  '-x+1/2, y-3/4, z-1/4'
  '-x+1/2, -y+1/2, -z'
  'x-1/4, y-1/4, -z'
  'x-1/4, -y+1/2, z-3/4'
  '-x+1/2, y-1/4, z-3/4'
_cell_length_a  11.7643(2)
_cell_length_b  19.9965(3)
_cell_length_c  32.9889(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  7760.5(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.493
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .046
_refine_ls_wR_factor_obs  .112
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
  Zn1  .3750  .3750  .045213(14)  .0587(2) Uani d S 1 1 Zn
  S1  .56323(7)  .38695(4)  .06616(3)  .0707(3) Uani d . 1 1 S
  S2  .45846(7)  .25380(4)  .05343(3)  .0782(3) Uani d . 1 1 S
  N1  .3750  .3750  -.01799(9)  .0495(7) Uani d S 1 1 N
  N2  .6784(2)  .27358(11)  .06687(8)  .0634(6) Uani d D 1 1 N
  C1  .3430(3)  .32096(13)  -.03915(9)  .0572(7) Uani d . 1 1 C
  H1  .3207  .28297  -.02495  .069 Uiso calc R 1 1 H
  C2  .3414(2)  .31894(12)  -.08063(8)  .0531(6) Uani d . 1 1 C
  H2  .3181  .28039  -.09403  .064 Uiso calc R 1 1 H
  C3  .3750  .3750  -.10258(10)  .0420(7) Uani d S 1 1 C
  C4  .5772(3)  .30107(13)  .06273(9)  .0565(6) Uani d . 1 1 C
  C5  .7844(3)  .3118(2)  .07296(12)  .0730(9) Uani d D 1 1 C
  H5A  .7824  .3360  .09842  .088 Uiso calc R 1 1 H
  H5B  .7961  .3434  .05104  .088 Uiso calc R 1 1 H
  C6  .8764(4)  .2597(2)  .0734(2)  .113(2) Uani d D 1 1 C
  H6A  .9418  .2753  .0582  .135 Uiso calc R 1 1 H
  H6B  .9001  .2507  .1010  .135 Uiso calc R 1 1 H
  C7  .8309(7)  .2002(4)  .0552(3)  .092(3) Uani d PD  .55 1 C
  H7A  .8652  .1607  .0671  .111 Uiso calc R 1 1 H
  H7B  .8454  .1999  .0262  .111 Uiso calc R 1 1 H
  C8  .7026(3)  .2015(2)  .06352(14)  .0885(11) Uani d D 1 1 C
  H8A  .6603  .1814  .04138  .106 Uiso calc R 1 1 H
  H8B  .6843  .1782  .08849  .106 Uiso calc R 1 1 H
  C7A  .8224(10)  .1957(5)  .0798(4)  .100(4) Uani d PD  .45 2 C
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
  Zn1  .0510(3)  .0715(3)  .0537(3)  -.0012(2)  .000  .000
  S1  .0623(5)  .0523(4)  .0976(6)  -.0012(3)  -.0202(4)  -.0101(4)
  S2  .0642(5)  .0626(5)  .1078(7)  -.0217(4)  -.0146(4)  .0175(4)
  N1  .048(2)  .047(2)  .053(2)  -.0037(12)  .000  .000
  N2  .0578(14)  .0439(12)  .088(2)  -.0055(10)  -.0069(13)  .0029(11)
  C1  .068(2)  .0447(13)  .058(2)  -.0140(12)  -.0020(13)  .0071(11)
  C2  .066(2)  .0368(12)  .0570(15)  -.0117(11)  -.0060(12)  .0004(10)
  C3  .039(2)  .0348(15)  .052(2)  .0005(12)  .000  .000
  C4  .060(2)  .0476(13)  .062(2)  -.0091(12)  -.0035(13)  .0039(11)
  C5  .052(2)  .061(2)  .106(3)  -.0075(13)  -.008(2)  -.001(2)
  C6  .067(2)  .081(3)  .190(5)  .008(2)  -.008(3)  .001(3)
  C7  .081(5)  .076(5)  .120(7)  .019(4)  .008(6)  .000(5)
  C8  .087(2)  .046(2)  .132(3)  -.002(2)  -.015(2)  .006(2)
  C7A  .096(8)  .056(5)  .148(11)  .019(5)  -.022(8)  .002(7)
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
  Zn1 N1 . 2.085(3) yes
  Zn1 S1 . 2.3319(8) yes
  Zn1 S1 2 2.3319(8) no
  Zn1 S2 2 2.6290(9) no
  Zn1 S2 . 2.6290(9) yes
  S1 C4 . 1.729(3) yes
  S2 C4 . 1.714(3) yes
  N1 C1 . 1.340(3) yes
  N1 C1 2 1.340(3) no
  N2 C4 . 1.318(4) yes
  N2 C8 . 1.474(4) yes
  N2 C5 . 1.476(4) yes
  C1 C2 . 1.369(4) yes
  C2 C3 . 1.392(3) yes
  C3 C2 2 1.392(3) no
  C3 C3 3_554 1.479(7) yes
  C5 C6 . 1.502(5) yes
  C6 C7 . 1.437(10) yes
  C7 C8 . 1.535(9) yes