#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
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'
_publ_section_title
;
Bis(thiosemicarbazido-\k^2^N,S)nickel(II)--succinate--succinic acid (1/1/1)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m199
_journal_page_last               m201
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C1 H5 N3 S1)2] (C4 H4 O4), C4 H6 O4'
_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_weight         475.15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.6880(10)
_cell_angle_beta                 107.0560(10)
_cell_angle_gamma                98.9260(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3886(3)
_cell_length_b                   8.4876(3)
_cell_length_c                   8.9485(3)
_cell_measurement_temperature    293(2)
_cell_volume                     439.83(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.794
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 ?