#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012765.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_2012765
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m358
_journal_page_last  m360
_publ_section_title
;
Transition metal complexes with thiosemicarbazide-based ligands. Part XLIII.
Chlorobis(3-methylisothiosemicarbazide-\k^2^N^1^,N^4^)zinc(II) chloride
;
loop_
_publ_author_name
  "Novakovi\'c, Sladjana B."
  "Tomi\'c, Zoran D."
  "Jevtovi\'c, Violeta"
  "Leovac, Vukadin M."
_chemical_formula_moiety  'C4 H14 Cl N6 S2 Zn + , Cl -'
_chemical_formula_sum  'C4 H14 Cl2 N6 S2 Zn'
_chemical_formula_iupac  '[Zn (C2 H7 N3 S)2 Cl]Cl'
_chemical_formula_weight  346.6
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  9.402(2)
_cell_length_b  10.121(3)
_cell_length_c  13.710(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1304.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.765
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 -0.47341(9) 0.05028(9) 0.18476(6) 0.0271(2) Uani d . 1 . . Zn
  Cl2 -0.6464(2) -0.2407(2) 0.00274(14) 0.0350(5) Uani d . 1 . . Cl
  Cl1 -0.2997(2) -0.0478(3) 0.27754(14) 0.0428(5) Uani d . 1 . . Cl
  S5 -0.3392(3) 0.3251(2) -0.06148(17) 0.0533(7) Uani d . 1 . . S
  S5A -0.9001(2) -0.0853(3) 0.30246(19) 0.0603(8) Uani d . 1 . . S
  N1A -0.5795(6) 0.1589(5) 0.3075(5) 0.0317(15) Uani d . 1 . . N
  H1A -0.5211 0.1648 0.3593 0.038 Uiso calc R 1 . . H
  H2A -0.6044 0.2409 0.2888 0.038 Uiso calc R 1 . . H
  N1 -0.3901(6) -0.0309(6) 0.0454(4) 0.0318(15) Uani d . 1 . . N
  H1 -0.3144 -0.0832 0.0565 0.038 Uiso calc R 1 . . H
  H2 -0.4575 -0.0786 0.0148 0.038 Uiso calc R 1 . . H
  N2A -0.7008(7) 0.0836(7) 0.3306(4) 0.0429(19) Uani d . 1 . . N
  H3A -0.7514 0.1015 0.3812 0.051 Uiso calc R 1 . . H
  N4A -0.6539(6) -0.0504(6) 0.2006(4) 0.0288(13) Uani d . 1 . . N
  H4A -0.6763 -0.1136 0.1617 0.035 Uiso calc R 1 . . H
  N2 -0.3510(7) 0.0786(6) -0.0113(4) 0.0339(16) Uani d . 1 . . N
  H3 -0.3054 0.0687 -0.0652 0.041 Uiso calc R 1 . . H
  N4 -0.4465(7) 0.2119(6) 0.1043(4) 0.0327(17) Uani d . 1 . . N
  H4 -0.4741 0.2879 0.1249 0.039 Uiso calc R 1 . . H
  C3 -0.3868(8) 0.1993(7) 0.0211(5) 0.0276(18) Uani d . 1 . . C
  C3A -0.7351(8) -0.0169(8) 0.2713(5) 0.031(2) Uani d . 1 . . C
  C6A -0.9100(9) -0.2271(7) 0.2271(6) 0.059(3) Uani d . 1 . . C
  H7A -0.9982 -0.2722 0.2389 0.089 Uiso calc R 1 . . H
  H6A -0.8321 -0.2851 0.2418 0.089 Uiso calc R 1 . . H
  H5A -0.9051 -0.2009 0.1599 0.089 Uiso calc R 1 . . H
  C6 -0.4660(11) 0.4497(9) -0.0355(6) 0.073(3) Uani d . 1 . . C
  H7 -0.4494 0.5246 -0.0770 0.110 Uiso calc R 1 . . H
  H5 -0.4574 0.4761 0.0315 0.110 Uiso calc R 1 . . H
  H6 -0.5600 0.4160 -0.0470 0.110 Uiso calc R 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 0.0301(4) 0.0274(4) 0.0236(4) -0.0014(5) 0.0034(4) 0.0023(5)
  Cl2 0.0416(12) 0.0316(10) 0.0319(10) -0.0055(10) -0.0091(10) -0.0007(9)
  Cl1 0.0499(13) 0.0415(12) 0.0370(11) 0.0050(13) -0.0206(9) -0.0001(12)
  S5 0.0642(17) 0.0463(14) 0.0494(14) 0.0109(14) 0.0268(13) 0.0209(12)
  S5A 0.0338(12) 0.0766(19) 0.0705(17) -0.0203(13) 0.0231(13) -0.0226(16)
  N1A 0.040(4) 0.027(3) 0.028(3) -0.007(3) -0.001(3) -0.003(3)
  N1 0.034(4) 0.024(4) 0.037(4) -0.001(3) 0.004(3) 0.000(3)
  N2A 0.040(4) 0.058(5) 0.030(4) -0.014(4) 0.020(3) -0.021(4)
  N4A 0.031(3) 0.027(3) 0.028(3) 0.001(3) 0.006(3) -0.005(3)
  N2 0.044(4) 0.035(4) 0.023(3) 0.005(4) 0.011(3) 0.005(3)
  N4 0.049(5) 0.025(3) 0.024(3) -0.002(3) 0.015(3) -0.001(3)
  C3 0.028(4) 0.027(4) 0.028(4) -0.002(4)  0.000(4) 0.009(3)
  C3A 0.030(4) 0.034(5) 0.028(4)  0.000(4) -0.004(4) 0.000(4)
  C6A 0.065(7) 0.039(6) 0.073(7) -0.025(5) -0.003(6) 0.003(5)
  C6 0.109(8) 0.055(6) 0.057(6) 0.036(8) 0.030(6) 0.019(6)
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 N4 . 1.989(6) yes
  Zn1 N4A . 1.991(6) yes
  Zn1 N1 . 2.223(5) yes
  Zn1 N1A . 2.244(6) yes
  Zn1 Cl1 . 2.296(2) yes
  S5 C3 . 1.761(8) no
  S5 C6 . 1.772(9) no
  S5A C3A . 1.752(8) no
  S5A C6A . 1.771(8) no
  N1A N2A . 1.407(7) no
  N1A H1A . 0.9000 no
  N1A H2A . 0.9000 no
  N1 N2 . 1.403(8) no
  N1 H1 . 0.9000 no
  N1 H2 . 0.9000 no
  N2A C3A . 1.342(9) no
  N2A H3A . 0.8600 no
  N4A C3A . 1.279(8) no
  N4A H4A . 0.8600 no
  N2 C3 . 1.343(9) no
  N2 H3 . 0.8600 no
  N4 C3 . 1.278(8) no
  N4 H4 . 0.8600 no
  C6A H7A . 0.9600 no
  C6A H6A . 0.9600 no
  C6A H5A . 0.9600 no
  C6 H7 . 0.9600 no
  C6 H5 . 0.9600 no
  C6 H6 . 0.9600 no
_cod_database_code 2012765