#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202124.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_2202124
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m199
_journal_page_last  m201
_publ_section_title
;
Bis(thiosemicarbazido-\k^2^N,S)nickel(II)--succinate--succinic acid (1/1/1)
;
loop_
_publ_author_name
  'Sheng-Li Li'
  'Anwar Usman'
  'Ibrahim A. Razak'
  'Azhar A. Rahman'
  'Hoong-Kun Fun'
  'Jie-Ying Wu'
  'Yu-Peng Tian'
  'Min-Hua Jiang'
  'Zu-Yao Chen'
_chemical_formula_moiety  'C2 H10 N6 Ni S2 2+, C4 H4 O4 2-, C4 H6 O4'
_chemical_formula_sum  'C10 H20 N6 Ni O8 S2'
_chemical_formula_iupac  '[Ni (C1 H5 N3 S1)2] (C4 H4 O4), C4 H6 O4'
_chemical_formula_weight  475.15
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.3886(3)
_cell_length_b  8.4876(3)
_cell_length_c  8.9485(3)
_cell_angle_alpha  102.6880(10)
_cell_angle_beta  107.0560(10)
_cell_angle_gamma  98.9260(10)
_cell_volume  439.83(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.794
_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
  Ni1 0.5000 0.0000 0.5000 0.0133(4) Uani d S 1 . . Ni
  S1 0.22033(16) 0.04027(14) 0.31535(12) 0.0229(4) Uani d . 1 . . S
  N1 0.6822(5) 0.0406(4) 0.3709(4) 0.0160(7) Uani d D 1 . . N
  N2 0.5869(6) 0.1083(4) 0.2407(4) 0.0188(8) Uani d D 1 . . N
  N3 0.2731(7) 0.1672(5) 0.0804(4) 0.0236(9) Uani d . 1 . . N
  C1 0.3721(6) 0.1104(5) 0.2029(5) 0.0154(8) Uani d . 1 . . C
  H1A 0.810(4) 0.101(6) 0.430(5) 0.039(15) Uiso d D 1 . . H
  H1B 0.711(7) -0.050(3) 0.333(5) 0.016(11) Uiso d D 1 . . H
  H2A 0.667(7) 0.122(6) 0.183(5) 0.035(14) Uiso d D 1 . . H
  H3A 0.339(11) 0.197(8) 0.013(8) 0.055(18) Uiso d . 1 . . H
  H3B 0.157(10) 0.197(7) 0.077(7) 0.044(17) Uiso d . 1 . . H
  O1 1.4048(6) 0.4552(4) 0.7096(4) 0.0418(10) Uani d D 1 . . O
  O2 1.0943(5) 0.2523(3) 0.6148(3) 0.0240(7) Uani d . 1 . . O
  C2 1.1066(7) 0.4751(5) 0.4895(5) 0.0233(10) Uani d . 1 . . C
  H2B 1.0707 0.4050 0.3797 0.028 Uiso calc R 1 . . H
  H2C 1.2191 0.5740 0.5055 0.028 Uiso calc R 1 . . H
  C3 1.2001(7) 0.3833(5) 0.6102(5) 0.0189(9) Uani d . 1 . . C
  H1O 1.457(10) 0.398(6) 0.778(6) 0.050 Uiso d D 1 . . H
  O3 0.8412(5) 0.2489(4) 0.0805(4) 0.0231(7) Uani d . 1 . . O
  O4 0.5431(5) 0.2944(4) -0.0915(4) 0.0246(8) Uani d . 1 . . O
  C4 0.9086(7) 0.4377(5) -0.0716(5) 0.0272(10) Uani d . 1 . . C
  H4A 0.9778 0.3732 -0.1387 0.033 Uiso calc R 1 . . H
  H4B 0.8194 0.4967 -0.1371 0.033 Uiso calc R 1 . . H
  C5 0.7538(7) 0.3200(5) -0.0231(4) 0.0161(8) Uani d . 1 . . 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
  Ni1 0.0109(5) 0.0200(5) 0.0119(5) 0.0039(3) 0.0041(3) 0.0094(3)
  S1 0.0143(6) 0.0424(8) 0.0204(6) 0.0096(5) 0.0074(5) 0.0212(5)
  N1 0.0131(17) 0.0196(18) 0.0194(18) 0.0080(14) 0.0045(14) 0.0121(15)
  N2 0.0184(18) 0.0276(19) 0.0158(17) 0.0027(14) 0.0068(14) 0.0173(15)
  N3 0.0200(19) 0.033(2) 0.0219(19) 0.0071(16) 0.0062(16) 0.0173(16)
  C1 0.0146(19) 0.0166(19) 0.0134(18) 0.0023(15) 0.0028(15) 0.0043(15)
  O1 0.0278(18) 0.0397(19) 0.043(2) -0.0096(15) -0.0138(15) 0.0291(17)
  O2 0.0209(15) 0.0277(16) 0.0220(15) 0.0014(12) 0.0037(12) 0.0121(13)
  C2 0.023(2) 0.029(2) 0.020(2) 0.0092(18) 0.0054(17) 0.0138(18)
  C3 0.0181(19) 0.023(2) 0.0148(19) 0.0049(16) 0.0043(16) 0.0066(17)
  O3 0.0199(16) 0.0302(16) 0.0247(16) 0.0051(13) 0.0061(13) 0.0210(13)
  O4 0.0162(16) 0.0318(17) 0.0290(18) 0.0033(13) 0.0045(14) 0.0210(14)
  C4 0.027(2) 0.033(2) 0.018(2) -0.0066(19) 0.0037(18) 0.0158(19)
  C5 0.0187(19) 0.0171(18) 0.0116(18) 0.0013(15) 0.0043(15) 0.0052(15)
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
  Ni1 N1 . 1.910(3) yes
  Ni1 N1 2_656 1.910(3) ?
  Ni1 S1 . 2.1784(9) yes
  Ni1 S1 2_656 2.1784(9) ?
  S1 C1 . 1.722(4) yes
  N1 N2 . 1.430(4) y
  N1 H1A . 0.84(4) ?
  N1 H1B . 0.84(4) ?
  N2 C1 . 1.318(5) y
  N2 H2A . 0.84(5) ?
  N3 C1 . 1.325(5) y
  N3 H3A . 0.88(7) ?
  N3 H3B . 0.82(6) ?
  O1 C3 . 1.306(5) yes
  O1 H1O . 0.88(5) ?
  O2 C3 . 1.223(5) yes
  C2 C3 . 1.506(5) ?
  C2 C2 2_766 1.536(9) ?
  C2 H2B . 0.9700 ?
  C2 H2C . 0.9700 ?
  O3 C5 . 1.257(5) yes
  O4 C5 . 1.266(5) yes
  C4 C4 2_765 1.506(8) ?
  C4 C5 . 1.517(5) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
_cod_database_code 2202124