#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008973.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_2008973
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1410
_journal_page_last  1411
_publ_section_title
;
Bis[1-hydroxy-3-methylpyridine-2(1H)-thionato-O,S]nickel(II)
;
loop_
_publ_author_name
  'S. Shanmuga Sundara Raj'
  'Hoong-Kun Fun'
  'De-Zhong Niu'
  'Zai-Sheng Lu'
  'Bai-Wang Sun'
  'Bao-Lin Song'
  'Xiao-Zeng You'
_chemical_formula_sum  'C12 H12 N2 Ni O2 S2'
_chemical_formula_iupac  '[Ni (C6 H6 N O S)2]'
_chemical_formula_weight  339.07
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.3437(3)
_cell_length_b  24.6375(8)
_cell_length_c  7.4493(3)
_cell_angle_alpha  90.00
_cell_angle_beta  93.2950(10)
_cell_angle_gamma  90.00
_cell_volume  1345.58(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.674
_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 0.81630(7) 0.13276(2) 0.82319(7) 0.0374(2) Uani d . 1 . . Ni
  S1 0.54883(15) 0.10999(5) 0.72577(16) 0.0451(3) Uani d . 1 . . S
  S2 0.76202(16) 0.21735(5) 0.79507(16) 0.0447(3) Uani d . 1 . . S
  O1 0.8676(4) 0.05957(12) 0.8662(5) 0.0452(7) Uani d . 1 . . O
  O2 1.0571(4) 0.14993(11) 0.8964(4) 0.0388(7) Uani d . 1 . . O
  N1 0.7374(5) 0.02377(14) 0.8307(5) 0.0397(8) Uani d . 1 . . N
  N2 1.1045(5) 0.20166(14) 0.9073(5) 0.0393(8) Uani d . 1 . . N
  C1 0.5725(6) 0.04114(18) 0.7628(5) 0.0379(9) Uani d . 1 . . C
  C2 0.4333(6) 0.00252(19) 0.7244(6) 0.0434(10) Uani d . 1 . . C
  C3 0.4715(7) -0.0506(2) 0.7609(7) 0.0526(12) Uani d . 1 . . C
  H3A 0.3812 -0.0765 0.7382 0.063 Uiso calc R 1 . . H
  C4 0.6431(7) -0.06697(18) 0.8316(6) 0.0513(12) Uani d . 1 . . C
  H4A 0.6671 -0.1034 0.8547 0.062 Uiso calc R 1 . . H
  C5 0.7729(7) -0.02932(18) 0.8657(6) 0.0456(10) Uani d . 1 . . C
  H5A 0.8874 -0.0397 0.9136 0.055 Uiso calc R 1 . . H
  C6 0.2510(6) 0.0214(2) 0.6503(7) 0.0562(12) Uani d . 1 . . C
  H6A 0.1626 -0.0068 0.6637 0.084 Uiso calc R 1 . . H
  H6B 0.2576 0.0300 0.5251 0.084 Uiso calc R 1 . . H
  H6C 0.2155 0.0532 0.7144 0.084 Uiso calc R 1 . . H
  C7 1.2783(6) 0.21462(19) 0.9607(6) 0.0454(10) Uani d . 1 . . C
  H7A 1.3636 0.1872 0.9837 0.054 Uiso calc R 1 . . H
  C8 1.3282(7) 0.2666(2) 0.9809(7) 0.0511(11) Uani d . 1 . . C
  H8A 1.4469 0.2754 1.0209 0.061 Uiso calc R 1 . . H
  C9 1.2008(7) 0.30779(19) 0.9414(6) 0.0506(11) Uani d . 1 . . C
  H9A 1.2350 0.3440 0.9556 0.061 Uiso calc R 1 . . H
  C10 1.0268(6) 0.29507(18) 0.8821(6) 0.0429(10) Uani d . 1 . . C
  C11 0.9780(6) 0.23983(16) 0.8647(5) 0.0354(9) Uani d . 1 . . C
  C12 0.8896(7) 0.33830(19) 0.8338(7) 0.0536(12) Uani d . 1 . . C
  H12A 0.9460 0.3733 0.8477 0.080 Uiso calc R 1 . . H
  H12B 0.7901 0.3357 0.9115 0.080 Uiso calc R 1 . . H
  H12C 0.8446 0.3336 0.7112 0.080 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
  Ni1 0.0412(4) 0.0348(4) 0.0358(4) -0.0004(2) -0.0002(2) -0.0016(2)
  S1 0.0415(6) 0.0412(6) 0.0516(7) 0.0013(4) -0.0069(5) 0.0028(5)
  S2 0.0435(6) 0.0417(6) 0.0480(7) 0.0048(4) -0.0046(5) -0.0009(5)
  O1 0.0436(17) 0.0354(16) 0.0558(19) 0.0018(13) -0.0032(14) 0.0016(14)
  O2 0.0347(14) 0.0324(14) 0.0489(17) -0.0019(11) -0.0020(13) 0.0008(13)
  N1 0.044(2) 0.041(2) 0.0337(19) 0.0042(15) 0.0010(15) -0.0017(15)
  N2 0.041(2) 0.0399(19) 0.0362(19) -0.0005(15) -0.0015(15) -0.0013(15)
  C1 0.040(2) 0.047(2) 0.028(2) -0.0039(17) 0.0043(17) -0.0039(18)
  C2 0.046(2) 0.051(3) 0.034(2) -0.0064(19) 0.005(2) -0.0035(19)
  C3 0.064(3) 0.049(3) 0.045(3) -0.013(2) 0.005(2) -0.001(2)
  C4 0.072(3) 0.036(2) 0.045(3) -0.003(2) 0.000(2) 0.0034(19)
  C5 0.053(3) 0.043(2) 0.041(2) 0.006(2) 0.000(2) 0.0040(19)
  C6 0.042(3) 0.070(3) 0.055(3) -0.008(2) -0.003(2) -0.003(3)
  C7 0.041(2) 0.050(3) 0.045(3) 0.0040(19) -0.001(2) 0.002(2)
  C8 0.049(3) 0.056(3) 0.047(3) -0.009(2) -0.004(2) -0.003(2)
  C9 0.066(3) 0.042(2) 0.044(3) -0.009(2) 0.005(2) -0.002(2)
  C10 0.056(3) 0.042(2) 0.032(2) 0.0019(19) 0.008(2) -0.0019(18)
  C11 0.042(2) 0.038(2) 0.0262(19) 0.0012(17) 0.0033(17) 0.0014(16)
  C12 0.069(3) 0.037(2) 0.054(3) 0.007(2) 0.003(2) 0.002(2)
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 O1 . 1.866(3) y
  Ni1 O2 . 1.869(3) y
  Ni1 S1 . 2.1300(10)
  y
  Ni1 S2 . 2.1300(10)
  y
  S1 C1 . 1.726(4) y
  S2 C11 . 1.731(4) y
  O1 N1 . 1.316(5) y
  O2 N2 . 1.323(5) y
  N1 C1 . 1.355(6) ?
  N1 C5 . 1.356(6) ?
  N2 C11 . 1.347(5) ?
  N2 C7 . 1.353(6) ?
  C1 C2 . 1.413(6) ?
  C2 C3 . 1.361(7) ?
  C2 C6 . 1.493(7) ?
  C3 C4 . 1.398(8) ?
  C4 C5 . 1.344(7) ?
  C7 C8 . 1.339(7) ?
  C8 C9 . 1.399(7) ?
  C9 C10 . 1.364(7) ?
  C10 C11 . 1.411(6) ?
  C10 C12 . 1.496(6) ?