#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006448.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_2006448
_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   'Cp^*^Co(dmit)'
_chemical_formula_moiety   '[Co (C10 H15 )(C3 S5 )]'
_chemical_formula_sum   'C13 H15 Co S5'
_chemical_formula_weight   390.525
_symmetry_cell_setting   monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a   12.140(2)
_cell_length_b   11.488(2)
_cell_length_c   12.698(3)
_cell_angle_alpha   90.00000
_cell_angle_beta   110.91(2)
_cell_angle_gamma   90.00000
_cell_volume   1654.3(6)
_cell_formula_units_Z   4
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.568
_diffrn_ambient_temperature   293
_refine_ls_R_factor_obs   .05
_refine_ls_wR_factor_obs   .055
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_calc_attached_atom
  Co .50912(6) .80608(7) .66652(6) .0390(4) Uani ? ?
  S1 .60440(10)
   .6893(2) .59930(10)
  .0552(9) Uani ? ?
  S2 .65670(10)
   .91860(10)
  .73960(10)
  .0484(8) Uani ? ?
  S4 .90640(10)
   .9076(2) .7377(2) .0610(10)
   Uani ? ?
  S3 .85660(10)
   .6983(2) .6045(2) .0620(10)
   Uani ? ?
  S5 1.0956(2) .8028(2) .6700(2) .0800(10)
  Uani ? ?
  C1 .7406(5) .7536(6) .6395(5) .046(3) Uani ? ?
  C2 .7641(5) .8527(5) .7008(5) .043(3) Uani ? ?
  C3 .9594(5) .8028(6) .6707(6) .057(3) Uani ? ?
  C4 .3541(5) .7139(6) .6201(5) .048(3) Uani ? ?
  C5 .3928(5) .7423(6) .7366(5) .047(3) Uani ? ?
  C6 .4012(5) .8679(6) .7470(5) .052(4) Uani ? ?
  C7 .3678(5) .9143(6) .6365(6) .051(3) Uani ? ?
  C8 .3384(5) .8196(6) .5584(5) .050(3) Uani ? ?
  C9 .3282(6) .5941(6) .5718(6) .062(4) Uani ? ?
  C10 .4187(6) .6604(6) .8327(6) .066(4) Uani ? ?
  C11 .4335(6) .9333(7) .8548(6) .069(4) Uani ? ?
  C12 .3618(6) 1.0400(6) .6048(6) .070(4) Uani ? ?
  C13 .2988(6) .8300(6) .4340(6) .071(4) Uani ? ?
  H9a .24710 .57759 .54721 .04900 Uiso ? ?
  H9b .35462 .58501 .50998 .04900 Uiso ? ?
  H9c .36884 .53743 .62724 .04900 Uiso ? ?
  H10a .43251 .70144 .90021 .04900 Uiso ? ?
  H10b .35454 .60851 .82067 .04900 Uiso ? ?
  H10c .48659 .61567 .83952 .04900 Uiso ? ?
  H11a .36686 .93439 .87712 .04900 Uiso ? ?
  H11b .50043 .89989 .91122 .04900 Uiso ? ?
  H11c .45148 1.01049 .84147 .04900 Uiso ? ?
  H12a .28346 1.06756 .57367 .04900 Uiso ? ?
  H12b .39981 1.08604 .67020 .04900 Uiso ? ?
  H12c .39990 1.05555 .55268 .04900 Uiso ? ?
  H13a .21571 .83023 .40216 .04900 Uiso ? ?
  H13b .32681 .76498 .40422 .04900 Uiso ? ?
  H13c .32737 .89951 .41219 .04900 Uiso ? ?
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 .0307(4) .0458(5) .0446(5) -.0004(4) .0185(3) -.0005(4)
  S1 .0438(9) .0560(10)
   .0740(10)
  -.0074(8) .0318(8) -.0170(10)
  S2 .0375(8) .0520(10)
   .0601(9) .0001(7) .0225(7) -.0090(8)
  S4 .0377(8) .0630(10)
   .0850(10)
  -.0058(8) .0259(8) -.0070(10)
  S3 .0507(9) .0590(10)
   .0910(10)
  .0022(9) .0455(9) -.0070(10)
  S5 .0436(9) .0830(10)
   .129(2) .0070(10)
  .0490(10)
   .0120(10)
  C1 .045(3) .051(4) .051(4) .002(3) .027(3)  .000(3)
  C2 .034(3) .049(4) .048(3) .006(3) .016(3) .004(3)
  C3 .047(3) .054(4) .079(4) .008(3) .032(3) .015(4)
  C4 .034(3) .057(4) .058(4) .002(3) .020(3) -.002(4)
  C5 .037(3) .056(4) .054(4) .001(3) .024(3) .003(3)
  C6 .040(3) .065(4) .058(4) -.005(3) .024(3) -.007(4)
  C7 .040(3) .054(4) .062(4)  .000(3) .022(3) -.001(4)
  C8 .042(3) .057(4) .052(4) -.001(3) .017(3)  .000(4)
  C9 .052(4) .062(4) .071(4) -.014(3) .019(3) -.002(4)
  C10 .063(4) .073(5) .073(5) -.002(4) .037(4) .008(4)
  C11 .074(5) .072(5) .075(5) -.007(4) .045(4) -.012(4)
  C12 .065(4) .053(4) .094(6) .012(4) .033(4) .004(4)
  C13 .070(5) .068(5) .065(4) -.002(4) .013(4) .006(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Co C7 . . 2.042(6) ?
  Co C8 . . 2.043(5) ?
  Co C4 . . 2.054(6) ?
  Co C5 . . 2.054(7) ?
  Co C6 . . 2.055(8) ?
  Co S2 . . 2.135(2) ?
  Co S1 . . 2.138(2) ?
  S1 C1 . . 1.713(6) ?
  S2 C2 . . 1.725(7) ?
  S3 C3 . . 1.719(6) ?
  S3 C1 . . 1.741(7) ?
  S4 C3 . . 1.725(8) ?
  S4 C2 . . 1.739(6) ?
  S5 C3 . . 1.657(7) ?
  C1 C2 . . 1.352(9) ?
  C4 C8 . . 1.421(9) ?
  C4 C5 . . 1.421(9) ?
  C4 C9 . . 1.494(9) ?
  C5 C6 . . 1.450(10)
   ?
  C5 C10 . . 1.480(10)
  ?
  C6 C7 . . 1.420(10)
   ?
  C6 C11 . . 1.490(10)
  ?
  C7 C8 . . 1.429(9) ?
  C7 C12 . . 1.490(10)
  ?
  C8 C13 . . 1.480(10)
  ?
  C9 H9a . . .940(7) ?
  C9 H9b . . .953(8) ?
  C9 H9c . . .957(7) ?
  C10 H10a . . .939(8) ?
  C10 H10b . . .949(7) ?
  C10 H10c . . .949(8) ?
  C11 H11c . . .943(8) ?
  C11 H11a . . .947(9) ?
  C11 H11b . . .952(6) ?
  C12 H12a . . .945(7) ?
  C12 H12c . . .950(9) ?
  C12 H12b . . .953(7) ?
  C13 H13a . . .943(7) ?
  C13 H13c . . .950(8) ?
  C13 H13b . . .953(8) ?
_cod_database_code 2006448