#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200251.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_2200251
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m140
_journal_page_last  m142
_publ_section_title
;
Bis[3-hydroxy-4-methylthiazole-2(3H)-thiolato-S^2^,O]bis(methanol-O)-
cobalt(II)
;
loop_
_publ_author_name
  'Bond, Andrew D.'
  'Jones, William'
_chemical_name_common  Co(MTT)2(MeOH)2
_chemical_formula_moiety  'C10 H16 Co N2 O4 S4'
_chemical_formula_sum  'C10 H16 Co N2 O4 S4'
_chemical_formula_iupac  '[Co (C4 H4 N O S2)2 (C H4 O)2]'
_chemical_formula_weight  415.42
_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  5.0414(4)
_cell_length_b  18.878(2)
_cell_length_c  8.6814(11)
_cell_angle_alpha  90.00
_cell_angle_beta  99.349(7)
_cell_angle_gamma  90.00
_cell_volume  815.23(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.692
_diffrn_ambient_temperature  180(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
  Co1  .0000  .5000  .0000  .0228(2) Uani d S 1 . . Co
  S1  -.19352(14)  .38022(4)  -.02754(9)  .0299(2) Uani d . 1 . . S
  S2  .09944(16)  .25946(4)  .15912(10)  .0412(3) Uani d . 1 . . S
  O1  .2694(3)  .45657(10)  .1764(2)  .0258(5) Uani d . 1 . . O
  H1  .385(8)  .4983(19)  -.163(4)  .049(13) Uiso d . 1 . . H
  O2  .2661(4)  .47558(12)  -.1582(2)  .0307(5) Uani d . 1 . . O
  N1  .2553(4)  .38537(12)  .1892(2)  .0238(6) Uani d . 1 . . N
  C1  .0599(5)  .34690(15)  .1057(3)  .0255(7) Uani d . 1 . . C
  C2  .3815(6)  .27863(18)  .2935(4)  .0413(8) Uani d . 1 . . C
  H2  .4829  .2442  .3578  .050 Uiso calc R 1 . . H
  C3  .4403(5)  .34770(16)  .2964(3)  .0303(7) Uani d . 1 . . C
  C4  .6625(6)  .38600(18)  .3956(4)  .0378(8) Uani d . 1 . . C
  H4A  .7561  .3536  .4745  .045 Uiso calc R 1 . . H
  H4B  .5889  .4258  .4474  .045 Uiso calc R 1 . . H
  H4C  .7893  .4038  .3303  .045 Uiso calc R 1 . . H
  C5  .2171(6)  .43229(18)  -.2938(4)  .0422(9) Uani d . 1 . . C
  H5A  .0743  .3982  -.2836  .051 Uiso calc R 1 . . H
  H5B  .3818  .4067  -.3055  .051 Uiso calc R 1 . . H
  H5C  .1616  .4621  -.3858  .051 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
  Co1  .0191(3)  .0204(4)  .0276(4)  .0001(2)  .0001(2)  .0020(2)
  S1  .0272(4)  .0246(5)  .0353(5)  -.0039(3)  -.0026(3)  .0020(3)
  S2  .0464(5)  .0230(5)  .0511(6)  .0011(3)  -.0009(4)  .0063(4)
  O1  .0263(10)  .0187(12)  .0316(12)  -.0012(8)  .0020(9)  .0021(9)
  O2  .0235(12)  .0357(14)  .0331(13)  -.0060(10)  .0052(10)  -.0071(11)
  N1  .0229(13)  .0224(15)  .0259(14)  .0025(10)  .0037(10)  .0034(11)
  C1  .0264(16)  .0189(17)  .0325(17)  .0004(12)  .0087(13)  .0022(13)
  C2  .0437(19)  .032(2)  .046(2)  .0051(15)  .0006(16)  .0125(17)
  C3  .0257(16)  .038(2)  .0280(17)  .0070(13)  .0071(13)  .0108(15)
  C4  .0318(18)  .043(2)  .036(2)  .0089(14)  -.0022(15)  .0104(16)
  C5  .0435(19)  .046(2)  .038(2)  -.0074(15)  .0077(16)  -.0085(17)
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
  Co1 O1 . 2.0459(17) yes
  Co1 O1 3_565 2.0459(17) no
  Co1 O2 3_565 2.121(2) no
  Co1 O2 . 2.121(2) yes
  Co1 S1 3_565 2.4590(7) no
  Co1 S1 . 2.4590(7) yes
  S1 C1 . 1.699(3) yes
  S2 C1 . 1.717(3) yes
  S2 C2 . 1.725(3) yes
  O1 N1 . 1.352(3) yes
  O2 C5 . 1.421(4) no
  O2 H1 .  .75(4) no
  N1 C1 . 1.339(3) yes
  N1 C3 . 1.400(3) yes
  C2 C3 . 1.336(4) yes
  C2 H2 .  .9500 no
  C3 C4 . 1.485(4) no
  C4 H4A .  .9800 no
  C4 H4B .  .9800 no
  C4 H4C .  .9800 no
  C5 H5A .  .9800 no
  C5 H5B .  .9800 no
  C5 H5C .  .9800 no