#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011071.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_2011071
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  808
_journal_page_last  810
_publ_section_title
;
 Pyridine-pyridine \p-\p stacking interactions in
pentacarbonyl(pyridine-4-thione)tungsten(0)
;
loop_
_publ_author_name
  'Choi, Moon-Gun'
  'Angelici, Robert J.'
_chemical_formula_moiety  'C10 H5 N O5 S W'
_chemical_formula_sum  'C10 H5 N O5 S W'
_chemical_formula_iupac  '[W(C5 H5 NS)(CO)5 ]'
_chemical_formula_weight  435.06
_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  7.2267(6)
_cell_length_b  13.2561(11)
_cell_length_c  13.1906(11)
_cell_angle_alpha  90.00
_cell_angle_beta  99.1890(10)
_cell_angle_gamma  90.00
_cell_volume  1247.41(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.317
_diffrn_ambient_temperature  173(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  .42778(2)  .688411(13)  .588425(13)  .02055(7) Uani d . 1 . . W
  S1  .42336(16)  .85552(9)  .49131(10)  .0291(3) Uani d . 1 . . S
  O11  .5072(4)  .4847(2)  .7058(2)  .0291(8) Uani d . 1 . . O
  C14  .6618(7)  .6563(4)  .5250(4)  .0260(10) Uani d . 1 . . C
  C4  .2103(6)  .9008(3)  .4323(3)  .0216(9) Uani d . 1 . . C
  C5  .2124(6)  .9863(3)  .3681(3)  .0229(10) Uani d . 1 . . C
  H5  .3286 1.0160  .3596  .027 Uiso calc R 1 . . H
  C6  .0503(7) 1.0259(4)  .3189(4)  .0300(11) Uani d . 1 . . C
  H6  .0532 1.0823  .2748  .036 Uiso calc R 1 . . H
  C11  .4711(6)  .5608(4)  .6612(3)  .0220(9) Uani d . 1 . . C
  N1  -.1159(5)  .9855(3)  .3321(3)  .0301(9) Uani d . 1 . . N
  H1  -.2203 1.0119  .2992  .036 Uiso calc R 1 . . H
  O14  .7953(5)  .6357(3)  .4938(3)  .0423(9) Uani d . 1 . . O
  C12  .2037(7)  .7137(4)  .6605(4)  .0322(12) Uani d . 1 . . C
  C2  -.1255(6)  .9066(4)  .3938(4)  .0302(11) Uani d . 1 . . C
  H2  -.2444  .8810  .4030  .036 Uiso calc R 1 . . H
  C3  .0354(6)  .8619(4)  .4442(3)  .0243(10) Uani d . 1 . . C
  H3  .0274  .8049  .4870  .029 Uiso calc R 1 . . H
  O12  .0808(5)  .7251(3)  .7046(3)  .0511(11) Uani d . 1 . . O
  O13  .1651(5)  .5860(3)  .3997(3)  .0491(11) Uani d . 1 . . O
  C13  .2561(7)  .6229(4)  .4661(4)  .0289(11) Uani d . 1 . . C
  C15  .5977(7)  .7562(3)  .7066(4)  .0282(11) Uani d . 1 . . C
  O15  .6954(5)  .7902(3)  .7760(3)  .0420(9) Uani d . 1 . . O
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  .02056(11)  .02194(11)  .01846(11)  .00169(8)  .00106(7)  .00101(8)
  S1  .0199(6)  .0290(6)  .0371(7)  -.0003(5)  .0006(5)  .0120(6)
  O11  .0246(17)  .0263(18)  .035(2)  -.0001(14)  .0010(15)  .0050(16)
  C14  .027(3)  .026(2)  .024(3)  .000(2)  .001(2)  .007(2)
  C4  .022(2)  .027(2)  .014(2)  -.0009(19)  -.0010(18)  -.0050(18)
  C5  .022(2)  .024(2)  .021(2)  -.0020(18)  -.0009(18)  .0012(19)
  C6  .033(3)  .029(3)  .026(3)  .000(2)  -.001(2)  .001(2)
  C11  .016(2)  .030(3)  .020(2)  -.0013(19)  .0026(17)  -.005(2)
  N1  .021(2)  .035(2)  .030(2)  .0045(17)  -.0102(17)  -.0015(19)
  O14  .031(2)  .053(2)  .047(2)  .0085(18)  .0152(18)  .007(2)
  C12  .035(3)  .033(3)  .029(3)  .009(2)  .005(2)  .006(2)
  C2  .022(2)  .033(3)  .034(3)  -.005(2)  .000(2)  -.003(2)
  C3  .025(2)  .027(3)  .020(2)  -.005(2)  .0045(19)  .001(2)
  O12  .049(2)  .067(3)  .042(2)  .027(2)  .024(2)  .016(2)
  O13  .039(2)  .066(3)  .038(2)  .003(2)  -.0087(18)  -.024(2)
  C13  .028(3)  .030(3)  .029(3)  .006(2)  .005(2)  .000(2)
  C15  .029(3)  .023(3)  .032(3)  .004(2)  .000(2)  .005(2)
  O15  .049(2)  .039(2)  .034(2)  .0004(18)  -.0048(18)  -.0056(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
  W1 S1 . 2.5566(12) yes
  W1 C11 . 1.945(5) yes
  W1 C12 . 2.033(5) yes
  W1 C13 . 2.063(5) yes
  W1 C14 . 2.048(5) yes
  W1 C15 . 2.033(5) yes
  S1 C4 . 1.719(4) yes
  C11 O11 . 1.176(5) yes
  C12 O12 . 1.146(6) yes
  C13 O13 . 1.121(6) yes
  C14 O14 . 1.140(5) yes
  C15 O15 . 1.154(6) yes
  C2 C3 . 1.378(6) yes
  C3 C4 . 1.397(6) yes
  C4 C5 . 1.417(6) yes
  C5 C6 . 1.351(6) yes
  N1 C2 . 1.334(6) yes
  N1 C6 . 1.352(6) yes
  C5 H5 .  .9500 ?
  C6 H6 .  .9500 ?
  N1 H1 .  .8800 ?
  C2 H2 .  .9500 ?
  C3 H3 .  .9500 ?