#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200224.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_2200224
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m72
_journal_page_last  m74
_publ_section_title
;
Tricarbonylbis(4-methyl-1,3-thiazole-2(3H)-thionato-N,S^2^)tungsten(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Esterhuysen, Catharine'
  'Kruger, Gert J.'
  'Olivier, Denise K.'
  'Raubenheimer, Helgard G.'
  'Retief, Lizette'
  'Cronje, Stephanie'
_chemical_formula_moiety  'C11 H8 N2 O3 S4 W1'
_chemical_formula_sum            'C11 H8 N2 O3 S4 W'
_[local]_cod_chemical_formula_sum_orig 'C11 H8 N2 O3 S4 W1'
_chemical_formula_iupac  '[W (C4 H4 N1 S2)2 (C O)3]'
_chemical_formula_weight  528.28
_symmetry_cell_setting  Monoclinic
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  9.6233(9)
_cell_length_b  10.2686(8)
_cell_length_c  16.272(2)
_cell_angle_alpha  90.00
_cell_angle_beta  97.672(11)
_cell_angle_gamma  90.00
_cell_volume  1593.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.202
_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
  W1  .77064(3)  .49051(3)  .251981(18)  .03869(17) Uani d . 1 . . W
  S1  .9670(2)  .5556(2)  .16984(16)  .0556(6) Uani d . 1 . . S
  S2  .9807(3)  .3314(3)  .04536(14)  .0596(6) Uani d . 1 . . S
  S3  .5427(2)  .3713(3)  .25474(15)  .0573(6) Uani d . 1 . . S
  S4  .3383(3)  .5057(3)  .11324(19)  .0667(8) Uani d . 1 . . S
  O1  .7009(13)  .5300(10)  .4311(5)  .109(4) Uani d . 1 . . O
  O2 1.0234(7)  .3820(7)  .3731(5)  .072(2) Uani d . 1 . . O
  O3  .7901(8)  .7905(7)  .2826(5)  .083(2) Uani d . 1 . . O
  N1  .8226(7)  .3411(6)  .1584(4)  .0387(14) Uani d . 1 . . N
  N2  .5983(7)  .5501(7)  .1540(4)  .0390(14) Uani d . 1 . . N
  C1  .7224(14)  .5151(11)  .3636(6)  .069(3) Uani d . 1 . . C
  C2  .9311(9)  .4205(9)  .3271(6)  .050(2) Uani d . 1 . . C
  C3  .7821(9)  .6805(10)  .2734(6)  .056(2) Uani d . 1 . . C
  C4  .9179(9)  .4073(8)  .1255(5)  .0448(19) Uani d . 1 . . C
  C5  .8752(10)  .2031(9)  .0599(5)  .055(2) Uani d . 1 . . C
  H5  .8720  .1278  .0281  .065 Uiso calc R 1 . . H
  C6  .7975(9)  .2199(8)  .1210(5)  .0438(18) Uani d . 1 . . C
  C7  .6995(12)  .1248(9)  .1508(7)  .077(3) Uani d . 1 . . C
  H7A  .7284  .1066  .2084  .115 Uiso calc R 1 . . H
  H7B  .7003  .0456  .1195  .115 Uiso calc R 1 . . H
  H7C  .6065  .1604  .1438  .115 Uiso calc R 1 . . H
  C8  .4967(10)  .4719(9)  .1732(6)  .047(2) Uani d . 1 . . C
  C9  .4191(10)  .6244(11)  .0629(6)  .061(3) Uani d . 1 . . C
  H9  .3731  .6749  .0203  .074 Uiso calc R 1 . . H
  C10  .5558(9)  .6370(8)  .0914(5)  .0426(18) Uani d . 1 . . C
  C11  .6554(11)  .7337(11)  .0649(7)  .071(3) Uani d . 1 . . C
  H11A  .7327  .6891  .0457  .106 Uiso calc R 1 . . H
  H11B  .6898  .7885  .1110  .106 Uiso calc R 1 . . H
  H11C  .6084  .7861  .0209  .106 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
  W1  .0334(2)  .0424(2)  .0399(2)  .00635(13)  .00322(14)  -.00361(13)
  S1  .0446(13)  .0429(12)  .0818(17)  -.0065(10)  .0172(11)  -.0041(11)
  S2  .0550(14)  .0776(17)  .0488(13)  .0063(12)  .0161(10)  -.0084(12)
  S3  .0423(12)  .0674(15)  .0643(14)  -.0018(11)  .0147(10)  .0191(12)
  S4  .0353(13)  .093(2)  .0693(16)  -.0069(12)  -.0028(11)  .0131(13)
  O1  .135(10)  .143(8)  .054(5)  .058(7)  .025(5)  -.002(5)
  O2  .059(4)  .065(4)  .085(5)  .020(4)  -.015(4)  .002(4)
  O3  .080(5)  .047(4)  .114(6)  .021(4)  -.015(4)  -.021(4)
  N1  .033(3)  .041(4)  .043(3)  -.002(3)  .007(3)  .000(3)
  N2  .034(4)  .037(3)  .045(4)  -.002(3)  .003(3)  -.005(3)
  C1  .078(8)  .085(8)  .043(5)  .037(6)  .009(5)  .002(5)
  C2  .042(5)  .049(5)  .058(5)  .016(4)  .004(4)  -.002(4)
  C3  .041(5)  .056(6)  .064(5)  .026(4)  -.015(4)  .005(4)
  C4  .038(4)  .051(5)  .047(4)  .006(4)  .010(4)  .000(4)
  C5  .063(6)  .044(5)  .054(5)  .000(4)  .000(4)  -.020(4)
  C6  .049(5)  .033(4)  .047(4)  -.002(4)  -.001(4)  -.006(3)
  C7  .087(8)  .035(5)  .109(9)  -.019(5)  .010(7)  -.017(5)
  C8  .034(5)  .057(5)  .052(5)  .004(4)  .011(4)  .007(4)
  C9  .049(6)  .075(7)  .058(6)  -.005(5)  -.003(4)  .011(5)
  C10  .044(5)  .037(4)  .046(4)  .003(4)  .004(3)  .009(3)
  C11  .070(7)  .073(7)  .069(6)  -.009(6)  .008(5)  .021(5)
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
  W1 C1 . 1.950(10) yes
  W1 C3 . 1.982(10) yes
  W1 C2 . 1.973(9) yes
  W1 N2 . 2.227(7) yes
  W1 N1 . 2.264(6) yes
  W1 S3 . 2.517(2) yes
  W1 S1 . 2.545(2) yes
  S1 C4 . 1.724(9) ?
  S2 C4 . 1.698(8) ?
  S2 C5 . 1.699(10) ?
  S3 C8 . 1.692(9) ?
  S4 C9 . 1.712(10) ?
  S4 C8 . 1.732(10) ?
  O1 C1 . 1.154(12) ?
  O2 C2 . 1.152(10) ?
  O3 C3 . 1.140(12) ?
  N1 C4 . 1.311(10) ?
  N1 C6 . 1.392(10) ?
  N2 C8 . 1.334(11) ?
  N2 C10 . 1.374(10) ?
  C5 C6 . 1.332(12) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.484(12) ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C9 C10 . 1.341(12) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.484(12) ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
_cod_database_code 2200224