#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010509.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_2010509
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  44
_journal_page_last  45
_publ_section_title
;
Bis(thiosemicarbazide-S,N)zinc(II) dinitrate
[Zn(CH~5~N~3~S)~2~](NO~3~)~2~
;
loop_
_publ_author_name
  'Tong, Ye-Xiang'
  'Su,  Cheng-Yong'
  'Zhang, Ze-Fu'
  'Kang,  Bei-Sheng'
  'Yu,  Xiao-Lan'
  'Chen,  Xiao-Min'
_chemical_formula_moiety  'C2 H10 N6 S2 Zn 2+ ,2NO3 -'
_chemical_formula_sum  'C2 H10 N8 O6 S2 Zn'
_chemical_formula_iupac  '[Zn(CH5 N3 S)2 ](NO3 )2 '
_chemical_formula_weight  371.67
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.165(2)
_cell_length_b  7.605(2)
_cell_length_c  14.167(3)
_cell_angle_alpha  90.00
_cell_angle_beta  102.02(3)
_cell_angle_gamma  90.00
_cell_volume  1176.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.098
_diffrn_ambient_temperature  293(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  .5000  .16827(4)  .2500  .03327(13) Uani d S 1 . . Zn
  S1  .44408(4)  .28414(7)  .38184(3)  .03039(13) Uani d . 1 . . S
  N1  .63965(16)  .0327(2)  .34282(11)  .0324(3) Uani d . 1 . . N
  N2  .64462(15)  .0821(2)  .43952(11)  .0303(3) Uani d . 1 . . N
  C1  .56215(15)  .1911(2)  .46394(12)  .0254(3) Uani d . 1 . . C
  N3  .57316(19)  .2273(3)  .55626(12)  .0357(4) Uani d . 1 . . N
  N4  .82483(13)  -.0676(2)  .66714(11)  .0274(3) Uani d . 1 . . N
  O1  .77897(14)  .0759(2)  .68568(11)  .0413(3) Uani d . 1 . . O
  O2  .83143(13)  -.1051(2)  .58276(10)  .0412(3) Uani d . 1 . . O
  O3  .86219(18)  -.1720(2)  .73374(12)  .0488(4) Uani d . 1 . . O
  H1B  .630(3)  -.080(4)  .339(2)  .053(8) Uiso d . 1 . . H
  H2  .693(2)  .043(4)  .477(2)  .045(7) Uiso d . 1 . . H
  H3B  .623(3)  .183(3)  .589(2)  .040(7) Uiso d . 1 . . H
  H1A  .709(2)  .057(4)  .329(2)  .046(7) Uiso d . 1 . . H
  H3A  .526(2)  .290(4)  .5668(19)  .034(6) 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  .0428(2)  .0352(2)  .02094(16)  .000  .00465(11)  .000
  S1  .0284(2)  .0364(3)  .0253(2)  .00584(17)  .00333(15)  .00001(16)
  N1  .0394(8)  .0313(9)  .0275(7)  .0059(7)  .0092(6)  -.0011(6)
  N2  .0317(7)  .0348(8)  .0234(7)  .0078(6)  .0030(6)  .0023(6)
  C1  .0258(7)  .0263(8)  .0237(7)  -.0023(6)  .0043(6)  .0013(6)
  N3  .0380(9)  .0446(10)  .0229(7)  .0081(8)  .0032(6)  -.0013(7)
  N4  .0269(6)  .0271(7)  .0279(7)  -.0032(5)  .0053(5)  -.0010(5)
  O1  .0424(8)  .0356(8)  .0437(8)  .0095(6)  .0039(6)  -.0068(6)
  O2  .0412(7)  .0538(9)  .0301(7)  .0023(7)  .0110(6)  -.0070(6)
  O3  .0668(11)  .0361(8)  .0387(8)  .0010(7)  .0003(7)  .0093(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 N1 2_655 2.0904(17) ?
  Zn1 N1 . 2.0904(17) ?
  Zn1 S1 2_655 2.2672(6) ?
  Zn1 S1 . 2.2672(6) ?
  S1 C1 . 1.7184(18) ?
  N1 N2 . 1.411(2) ?
  N2 C1 . 1.337(2) ?
  C1 N3 . 1.317(2) ?
  N4 O3 . 1.237(2) ?
  N4 O2 . 1.246(2) ?
  N4 O1 . 1.256(2) ?
  N1 H1B .  .86(3) ?
  N1 H1A .  .86(3) ?
  N2 H2 .  .74(3) ?
  N3 H3B .  .73(3) ?
  N3 H3A .  .73(3) ?