#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200069.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_2200069
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m51
_journal_page_last  m52
_publ_section_title
;
Bis(\m-N-ethyl-N-isopropyldithiocarbamato-S:S')-
bis[(N-ethyl-N-isopropyldithiocarbamato-S,S')zinc(II)]
;
loop_
_publ_author_name
  'Baba, Ibrahim'
  'Farina, Yang'
  'Othman, A. Hamid'
  'Razak, Ibrahim Abdul'
  'Fun, Hoong-Kun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C24 H48 N4 S8 Zn2'
_chemical_formula_sum  'C24 H48 N4 S8 Zn2'
_chemical_formula_iupac  '(C6 H12 N S2)4, Zn2'
_chemical_formula_weight  779.88
_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  10.86460(10)
_cell_length_b  15.05170(10)
_cell_length_c  11.29340(10)
_cell_angle_alpha  90.00
_cell_angle_beta  101.4190(10)
_cell_angle_gamma  90.00
_cell_volume  1810.26(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.431
_diffrn_ambient_temperature  298(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
  Zn1  .51398(2)  .610678(16)  .45440(2)  .03320(10)
  Uani d . 1 . . Zn
  S1  .68972(6)  .62203(4)  .36193(6)  .0423(2) Uani d . 1 . . S
  S2  .58492(5)  .76553(4)  .48769(6)  .0393(2) Uani d . 1 . . S
  S3  .29264(6)  .60559(4)  .40110(6)  .0433(2) Uani d . 1 . . S
  S4  .44344(5)  .45322(3)  .34616(4)  .03030(10)
  Uani d . 1 . . S
  N1  .7988(2)  .78100(10)
  .4050(2)  .0350(10)
  Uani d . 1 . . N
  N2  .1923(2)  .45490(10)
  .2980(2)  .0330(10)
  Uani d . 1 . . N
  C1  .7028(2)  .72940(10)
  .4168(2)  .0290(10)
  Uani d . 1 . . C
  C2  .8941(3)  .7493(2)  .3384(3)  .0510(10)
  Uani d . 1 . . C
  C3  .8522(4)  .7588(3)  .2031(3)  .0770(10)
  Uani d . 1 . . C
  C4  .8198(3)  .8686(2)  .4673(2)  .0460(10)
  Uani d . 1 . . C
  C5  .9188(5)  .8588(3)  .5823(3)  .0820(10)
  Uani d . 1 . . C
  C6  .8518(3)  .9411(2)  .3866(3)  .0590(10)
  Uani d . 1 . . C
  C7  .2953(2)  .50000(10)
  .3440(2)  .0300(10)
  Uani d . 1 . . C
  C8  .1991(3)  .3678(2)  .2384(2)  .0410(10)
  Uani d . 1 . . C
  C9  .2282(3)  .3752(2)  .1128(3)  .0570(10)
  Uani d . 1 . . C
  C10  .0653(2)  .4910(2)  .3019(2)  .0440(10)
  Uani d . 1 . . C
  C11  -.0102(3)  .4256(3)  .3611(4)  .0690(10)
  Uani d . 1 . . C
  C12  -.0034(3)  .5178(2)  .1768(3)  .0630(10)
  Uani d . 1 . . C
  H2a  .919(3)  .688(2)  .366(2)  .050(10)
  Uiso d . 1 . . H
  H2b  .985(3)  .778(2)  .370(3)  .060(10)
  Uiso d . 1 . . H
  H3a  .925(5)  .736(3)  .163(5)  .13(2) Uiso d . 1 . . H
  H3b  .823(4)  .828(3)  .176(4)  .110(10)
  Uiso d . 1 . . H
  H3c  .772(4)  .728(3)  .178(4)  .100(10)
  Uiso d . 1 . . H
  H4a  .737(3)  .884(2)  .490(3)  .050(10)
  Uiso d . 1 . . H
  H5a  .910(4)  .814(3)  .638(5)  .12(2) Uiso d . 1 . . H
  H5b  .935(4)  .915(3)  .628(4)  .090(10)
  Uiso d . 1 . . H
  H5c 1.011(5)  .833(3)  .554(4)  .12(2) Uiso d . 1 . . H
  H6a  .862(4) 1.006(3)  .431(3)  .090(10)
  Uiso d . 1 . . H
  H6b  .933(4)  .935(3)  .371(3)  .090(10)
  Uiso d . 1 . . H
  H6c  .789(4)  .946(3)  .301(4)  .100(10)
  Uiso d . 1 . . H
  H8a  .117(3)  .339(2)  .236(2)  .050(10)
  Uiso d . 1 . . H
  H8b  .270(3)  .335(2)  .295(3)  .050(10)
  Uiso d . 1 . . H
  H9a  .167(5)  .412(3)  .065(5)  .13(2) Uiso d . 1 . . H
  H9b  .305(3)  .408(2)  .110(3)  .060(10)
  Uiso d . 1 . . H
  H9c  .232(4)  .316(3)  .086(4)  .100(10)
  Uiso d . 1 . . H
  H10a  .083(3)  .545(2)  .349(3)  .060(10)
  Uiso d . 1 . . H
  H11a  -.035(4)  .371(3)  .296(4)  .090(10)
  Uiso d . 1 . . H
  H11b  .038(4)  .402(2)  .435(4)  .090(10)
  Uiso d . 1 . . H
  H11c  -.079(4)  .457(3)  .376(4)  .090(10)
  Uiso d . 1 . . H
  H12a  .052(4)  .563(3)  .142(3)  .090(10)
  Uiso d . 1 . . H
  H12b  -.077(3)  .546(2)  .181(3)  .070(10)
  Uiso d . 1 . . H
  H12c  -.030(3)  .463(2)  .118(3)  .080(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
  Zn1  .0258(2)  .0348(2)  .0384(2)  -.00670(10)
  .00490(10)
  .00530(10)
  S1  .0470(4)  .0361(3)  .0491(3)  -.0142(2)  .0221(3)  -.0130(2)
  S2  .0336(3)  .0309(3)  .0591(4)  -.0023(2)  .0227(3)  .0013(2)
  S3  .0289(3)  .0361(3)  .0613(4)  -.0011(2)  .0004(3)  -.0132(2)
  S4  .0265(3)  .0354(3)  .0295(2)  -.0036(2)  .0065(2)  -.0007(2)
  N1  .0340(10)
  .0360(10)
  .0390(10)
  -.0130(10)
  .0160(10)
  -.0070(10)
  N2  .0280(10)
  .0370(10)
  .0320(10)
  -.0060(10)
  .0020(10)
  -.0050(10)
  C1  .0290(10)
  .0310(10)
  .0280(10)
  -.0050(10)
  .0060(10)
  .0010(10)
  C2  .0430(10)
  .051(2)  .069(2)  -.0120(10)
  .0350(10)
  -.0100(10)
  C3  .100(3)  .083(3)  .062(2)  -.033(2)  .051(2)  -.018(2)
  C4  .049(2)  .0370(10)
  .0580(10)
  -.0190(10)
  .0260(10)
  -.0130(10)
  C5  .124(4)  .068(2)  .048(2)  -.042(2)  .004(2)  -.010(2)
  C6  .060(2)  .047(2)  .074(2)  -.0150(10)
  .024(2)  -.0010(10)
  C7  .0300(10)
  .0350(10)
  .0250(10)
  -.0040(10)
  .0020(10)
  .0010(10)
  C8  .0390(10)
  .0360(10)
  .0450(10)
  -.0110(10)
  .0030(10)
  -.0080(10)
  C9  .059(2)  .066(2)  .0430(10)
  -.009(2)  .0070(10)
  -.0200(10)
  C10  .0270(10)
  .0520(10)
  .0490(10)
  -.0030(10)
  .0000(10)
  -.0080(10)
  C11  .040(2)  .101(3)  .070(2)  -.001(2)  .018(2)  .018(2)
  C12  .045(2)  .066(2)  .071(2)  .008(2)  -.004(2)  .018(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
  Zn1 S1 . 2.3570(10)
  yes
  Zn1 S2 . 2.4600(10)
  yes
  Zn1 S3 . 2.3620(10)
  yes
  Zn1 S4 . 2.7070(10)
  yes
  Zn1 S4 3_666 2.4080(10)
  yes
  S1 C1 . 1.726(2) no
  S2 C1 . 1.727(2) no
  S3 C7 . 1.717(2) no
  S4 C7 . 1.753(2) no
  N1 C1 . 1.328(3) no
  N1 C2 . 1.474(3) no
  N1 C4 . 1.491(3) no
  N2 C7 . 1.324(3) no
  N2 C8 . 1.483(3) no
  N2 C10 . 1.491(3) no
  C2 C3 . 1.512(5) no
  C4 C6 . 1.506(4) no
  C4 C5 . 1.521(5) no
  C8 C9 . 1.517(4) no
  C10 C12 . 1.516(4) no
  C10 C11 . 1.518(4) no
  C2 H2a . 1.00(3) no
  C2 H2b . 1.07(3) no
  C3 H3a . 1.05(5) no
  C3 H3b . 1.11(4) no
  C3 H3c .  .98(5) no
  C4 H4a . 1.01(3) no
  C5 H5a .  .93(5) no
  C5 H5b .  .99(4) no
  C5 H5c . 1.17(5) no
  C6 H6a . 1.09(4) no
  C6 H6b .  .94(4) no
  C6 H6c . 1.07(4) no
  C8 H8a .  .99(3) no
  C8 H8b . 1.03(3) no
  C9 H9a .  .94(5) no
  C9 H9b .  .98(3) no
  C9 H9c .  .94(4) no
  C10 H10a .  .97(3) no
  C11 H11a . 1.10(4) no
  C11 H11b .  .96(4) no
  C11 H11c .  .93(4) no
  C12 H12a . 1.03(4) no
  C12 H12b .  .92(3) no
  C12 H12c . 1.06(4) no