#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006447.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_2006447
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1213
_journal_page_last   1215
_publ_section_title
;
Two Heteroleptic Cobalt(III) Cyclopentadienyl/Dithiolene Complexes
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  "Fourmigu\'e, Marc"
  'Perrocheau, Vincent'
_chemical_name_common   'CpCo(dmit)'
_chemical_formula_moiety   '[Co (C5 H5 )(C3 S5 )]'
_chemical_formula_sum   'C8 H5 Co S5'
_chemical_formula_weight   320.35
_symmetry_cell_setting   monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a   5.9564(8)
_cell_length_b   7.8830(3)
_cell_length_c   23.2930(3)
_cell_angle_alpha   90.00
_cell_angle_beta   97.180(10)
_cell_angle_gamma   90.00
_cell_volume   1085.1(5)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.961
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0316
_refine_ls_wR_factor_obs  .0733
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Co  .06733(8)  .76359(7)  .13245(2)  .0322(2) Uani d . 1 . Co
  S1  .2647(2)  .84254(14)  .21009(4)  .0376(2) Uani d . 1 . S
  S2  -.1977(2)  .66868(15)  .17672(4)  .0389(3) Uani d . 1 . S
  S3  .1738(2)  .82773(14)  .33537(4)  .0382(2) Uani d . 1 . S
  S4  -.2622(2)  .67148(15)  .30416(4)  .0398(3) Uani d . 1 . S
  S5  -.1139(2)  .75788(15)  .42773(4)  .0469(3) Uani d . 1 . S
  C1  .0979(6)  .7928(4)  .26205(15)  .0284(8) Uani d . 1 . C
  C2  -.1091(6)  .7165(4)  .2472(2)  .0303(8) Uani d . 1 . C
  C3  -.0687(6)  .7523(5)  .3588(2)  .0349(8) Uani d . 1 . C
  C4  .2789(9)  .8511(7)  .0765(2)  .0548(12) Uani d . 1 . C
  H4  .4159(9)  .9066(7)  .0866(2)  .066 Uiso calc R 1 . H
  C5  .2531(9)  .6796(7)  .0707(2)  .0559(13) Uani d . 1 . C
  H5  .3689(9)  .5999(7)  .0762(2)  .067 Uiso calc R 1 . H
  C6  .0258(14)  .6440(9)  .0554(2)  .090(2) Uani d . 1 . C
  H6  -.0402(14)  .5377(9)  .0490(2)  .109 Uiso calc R 1 . H
  C7  -.0870(9)  .8059(13)  .0516(2)  .100(3) Uani d . 1 . C
  H7  -.2411(9)  .8245(13)  .0417(2)  .120 Uiso calc R 1 . H
  C8  .0762(12)  .9277(8)  .0654(2)  .075(2) Uani d . 1 . C
  H8  .0507(12) 1.0440(8)  .0668(2)  .090 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
  Co  .0354(3)  .0396(3)  .0224(2)  .0011(2)  .0075(2)  .0001(2)
  S1  .0338(5)  .0511(6)  .0292(5)  -.0104(4)  .0085(4)  -.0024(4)
  S2  .0358(5)  .0544(6)  .0263(5)  -.0108(5)  .0035(4)  -.0053(5)
  S3  .0395(5)  .0491(6)  .0261(5)  -.0064(5)  .0043(4)  -.0060(4)
  S4  .0385(5)  .0526(6)  .0299(5)  -.0101(5)  .0108(4)  -.0002(5)
  S5  .0638(7)  .0536(7)  .0256(5)  -.0010(6)  .0144(4)  .0000(5)
  C1  .032(2)  .031(2)  .023(2)  -.0012(14)  .0044(13)  -.0010(14)
  C2  .033(2)  .034(2)  .024(2)  -.002(2)  .0068(14)  -.001(2)
  C3  .043(2)  .035(2)  .027(2)  .003(2)  .0084(15)  .003(2)
  C4  .064(3)  .066(3)  .038(2)  -.014(3)  .020(2)  .005(2)
  C5  .077(3)  .057(3)  .040(3)  .021(3)  .030(2)  .006(2)
  C6  .147(7)  .101(5)  .030(3)  -.076(5)  .037(3)  -.030(3)
  C7  .041(3)  .238(10)  .021(2)  .021(4)  .002(2)  .014(4)
  C8  .110(5)  .077(4)  .044(3)  .043(4)  .031(3)  .027(3)
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
  Co C6 . 2.014(5) no
  Co C7 . 2.017(5) no
  Co C5 . 2.031(4) no
  Co C8 . 2.034(5) no
  Co C4 . 2.043(4) no
  Co S1 . 2.1233(11) no
  Co S2 . 2.1266(11) no
  S1 C1 . 1.705(3) no
  S2 C2 . 1.702(4) no
  S3 C3 . 1.714(4) no
  S3 C1 . 1.733(3) no
  S4 C3 . 1.728(4) no
  S4 C2 . 1.738(4) no
  S5 C3 . 1.661(4) no
  C1 C2 . 1.377(5) no
  C4 C8 . 1.346(7) no
  C4 C5 . 1.366(7) no
  C5 C6 . 1.385(8) no
  C6 C7 . 1.440(10) no
  C7 C8 . 1.376(9) no
_cod_database_code 2006447