#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061666.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_4061666
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050502r
_journal_year                    2005
_chemical_formula_moiety         'C9 H5 N2 Ni S2 '
_chemical_formula_sum            'C9 H5 N2 Ni S2'
_chemical_formula_weight         263.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.8361(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2403(13)
_cell_length_b                   8.4805(4)
_cell_length_c                   14.7512(11)
_cell_measurement_temperature    298.1
_cell_volume                     2028.8(2)
_exptl_crystal_density_diffrn    1.728
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C9 H5 N2 Ni S2 '
_cod_database_code               4061666
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni(1) Ni 0.59568(2) 0.24627(4) 0.65987(3) 0.03860(11) Uani 1.00 1 d . . .
S(1) S 0.46821(5) 0.27425(9) 0.57992(7) 0.0495(2) Uani 1.00 1 d . . .
S(2) S 0.58759(5) -0.00146(9) 0.67793(6) 0.0459(2) Uani 1.00 1 d . . .
N(1) N 0.2774(2) 0.0412(5) 0.4946(2) 0.0760(11) Uani 1.00 1 d . . .
N(2) N 0.4299(2) -0.3148(4) 0.6270(2) 0.0729(11) Uani 1.00 1 d . . .
C(1) C 0.4325(2) 0.0851(4) 0.5780(2) 0.0399(8) Uani 1.00 1 d . . .
C(2) C 0.4837(2) -0.0348(3) 0.6209(2) 0.0385(8) Uani 1.00 1 d . . .
C(3) C 0.3462(2) 0.0601(4) 0.5313(2) 0.0501(10) Uani 1.00 1 d . . .
C(4) C 0.4534(2) -0.1906(4) 0.6233(2) 0.0488(9) Uani 1.00 1 d . . .
C(5) C 0.6272(3) 0.4813(4) 0.6747(4) 0.0759(13) Uani 1.00 1 d . . .
C(6) C 0.6655(3) 0.4107(6) 0.6146(3) 0.0745(13) Uani 1.00 1 d . . .
C(7) C 0.7167(2) 0.2961(5) 0.6661(4) 0.0711(13) Uani 1.00 1 d . . .
C(8) C 0.7118(2) 0.2949(5) 0.7598(3) 0.0668(11) Uani 1.00 1 d . . .
C(9) C 0.6590(3) 0.4126(5) 0.7656(3) 0.0691(13) Uani 1.00 1 d . . .
H(1) H 0.5827 0.5532 0.6605 0.086 Uiso 1.00 1 c R . .
H(2) H 0.6541 0.4476 0.5517 0.087 Uiso 1.00 1 c R . .
H(3) H 0.7569 0.2112 0.6460 0.089 Uiso 1.00 1 c R . .
H(4) H 0.7488 0.2057 0.8185 0.073 Uiso 1.00 1 c R . .
H(5) H 0.6475 0.4513 0.8297 0.086 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni(1) S(1) 2.1255(8) ? . .
Ni(1) S(2) 2.1282(8) ? . .
Ni(1) C(5) 2.058(4) ? . .
Ni(1) C(6) 2.094(5) ? . .
Ni(1) C(7) 2.099(4) ? . .
Ni(1) C(8) 2.085(3) ? . .
Ni(1) C(9) 2.112(4) ? . .
S(1) C(1) 1.715(3) ? . .
S(2) C(2) 1.725(3) ? . .
N(1) C(3) 1.135(4) ? . .
N(2) C(4) 1.136(5) ? . .
C(1) C(2) 1.354(4) ? . .
C(1) C(3) 1.428(4) ? . .
C(2) C(4) 1.426(4) ? . .
C(5) C(6) 1.406(7) ? . .
C(5) C(9) 1.393(6) ? . .
C(6) C(7) 1.358(6) ? . .
C(7) C(8) 1.413(7) ? . .
C(8) C(9) 1.373(6) ? . .
C(5) H(1) 0.9468 ? . .
C(6) H(2) 0.9352 ? . .
C(7) H(3) 1.1081 ? . .
C(8) H(4) 1.1635 ? . .
C(9) H(5) 1.0805 ? . .
