#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006899.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_2006899
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  36
_journal_page_last  38
_publ_section_title
;
An Additional Isomer of the Neutral Dicarbollide Analogue of
Ferrocene [Fe{C~2~B~9~H~10~(SMe~2~)}~2~]
;
loop_
_publ_author_name
  "Ple\<sek, Jarom\'ir"
  "\<St\'ibr, Bohumil"
  'Cooke, Paul A.'
  'Kennedy, John D.'
  'McGrath, Thomas D.'
  'Thornton-Pett, Mark'
_chemical_formula_sum            'C8 H32 B18 Fe S2'
_[local]_cod_chemical_formula_sum_orig 'C8 H32 B18 Fe1 S2'
_chemical_formula_iupac  '[Fe(C4 H16 B9 S)2]'
_chemical_formula_weight  442.89
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
_cell_length_a  13.1891(9)
_cell_length_b  10.5406(8)
_cell_length_c  8.0819(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1123.5(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.310
_diffrn_ambient_temperature  200(2)
_refine_ls_R_factor_obs  .0165
_refine_ls_wR_factor_obs  .0450
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
  Fe3 1.0000 1.0000  .85134(3)  .01434(8) Uani d S 1 . Fe
  C1  .95212(10)  .81551(12)  .8559(2)  .0192(3) Uani d . 1 . C
  C2 1.01601(11)  .85553(13) 1.0184(2)  .0201(3) Uani d . 1 . C
  B4 1.01568(12)  .85163(14)  .6787(2)  .0179(3) Uani d . 1 . B
  B5 1.0082(2)  .6911(2)  .7557(2)  .0222(3) Uani d . 1 . B
  B7 1.12901(12)  .9226(2)  .9685(2)  .0188(3) Uani d . 1 . B
  S8 1.21579(2) 1.02464(3)  .62051(4)  .01928(9) Uani d . 1 . S
  B6 1.0062(2)  .6951(2)  .9740(2)  .0236(3) Uani d . 1 . B
  B8 1.13275(12)  .9133(2)  .7508(2)  .0171(3) Uani d . 1 . B
  C81 1.34379(11)  .9681(2)  .6363(2)  .0357(4) Uani d . 1 . C
  H81A 1.3671(4)  .9787(11)  .7464(13)  .054 Uiso calc R 1 . H
  H81B 1.3858(5) 1.0149(10)  .5633(14)  .054 Uiso calc R 1 . H
  H81C 1.3460(2)  .8809(10)  .6075(16)  .054 Uiso calc R 1 . H
  C82 1.18746(12)  .9822(2)  .4104(2)  .0350(4) Uani d . 1 . C
  H82A 1.1192(8)  .9950(11)  .3901(5)  .052 Uiso calc R 1 . H
  H82B 1.2032(9)  .8976(10)  .3934(5)  .052 Uiso calc R 1 . H
  H82C 1.2254(8) 1.0320(10)  .3393(9)  .052 Uiso calc R 1 . H
  B9 1.19733(12)  .79514(14)  .8697(2)  .0215(3) Uani d . 1 . B
  B10 1.11972(12)  .65694(14)  .8715(2)  .0234(3) Uani d . 1 . B
  B11 1.12125(13)  .7621(2) 1.0436(2)  .0240(4) Uani d . 1 . B
  B12 1.12685(13)  .7515(2)  .6896(2)  .0205(3) Uani d . 1 . B
  H1  .8807(13)  .8101(15)  .863(2)  .026(4) Uiso d . 1 . H
  H2  .9798(11)  .8757(15) 1.1155(19)  .017(4) Uiso d . 1 . H
  H4  .9784(13)  .8598(16)  .556(2)  .029(5) Uiso d . 1 . H
  H5  .9591(12)  .6216(17)  .691(2)  .026(4) Uiso d . 1 . H
  H6  .9576(11)  .6418(16) 1.047(2)  .023(4) Uiso d . 1 . H
  H7 1.1666(12)  .9854(18) 1.045(2)  .031(4) Uiso d . 1 . H
  H9 1.2790(13)  .7880(16)  .878(2)  .029(4) Uiso d . 1 . H
  H10 1.1493(13)  .5611(16)  .877(2)  .030(4) Uiso d . 1 . H
  H11 1.1453(14)  .7436(16) 1.165(2)  .027(4) Uiso d . 1 . H
  H12 1.1628(12)  .7229(15)  .5795(19)  .021(4) Uiso d . 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
  Fe3  .01662(13)  .01234(13)  .01405(13)  .00006(10)  .000  .000
  C1  .0188(6)  .0154(6)  .0234(7)  -.0007(5)  .0005(6)  .0007(6)
  C2  .0251(8)  .0182(7)  .0170(6)  .0014(6)  .0029(6)  .0031(5)
  B4  .0180(9)  .0166(7)  .0191(7)  -.0004(6)  -.0001(6)  -.0018(6)
  B5  .0233(8)  .0154(7)  .0279(7)  -.0010(8)  .0012(8)  -.0017(6)
  B7  .0211(7)  .0174(8)  .0177(7)  .0001(6)  -.0033(6)  .0019(6)
  S8  .0189(2)  .0195(2)  .0195(2)  -.00233(12)  .00202(12)  .00154(13)
  B6  .0258(8)  .0166(8)  .0283(7)  .0003(8)  .0045(9)  .0062(6)
  B8  .0180(7)  .0163(8)  .0171(7)  -.0015(6)  .0009(6)  .0011(6)
  C81  .0199(7)  .0369(9)  .0503(10)  .0028(6)  .0073(7)  .0127(9)
  C82  .0430(8)  .0435(10)  .0185(7)  -.0153(8)  .0041(6)  .0002(7)
  B9  .0208(7)  .0185(7)  .0251(8)  .0009(6)  -.0011(7)  .0035(7)
  B10  .0238(7)  .0176(7)  .0288(9)  .0018(6)  .0025(7)  .0024(7)
  B11  .0273(9)  .0220(9)  .0228(8)  .0022(8)  -.0016(7)  .0061(7)
  B12  .0219(8)  .0160(7)  .0234(8)  .0014(6)  .0036(6)  -.0012(6)
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
  Fe3 C1 2_775 2.044(2) ?
  Fe3 C1 . 2.044(2) y
  Fe3 C2 2_775 2.045(2) ?
  Fe3 C2 . 2.045(2) y
  Fe3 B4 . 2.105(2) y
  Fe3 B4 2_775 2.105(2) ?
  Fe3 B7 . 2.111(2) y
  Fe3 B7 2_775 2.111(2) ?
  Fe3 B8 2_775 2.135(2) ?
  Fe3 B8 . 2.135(2) y
  C1 C2 . 1.616(2) y
  C1 B4 . 1.702(2) y
  C1 B5 . 1.709(2) y
  C1 B6 . 1.740(2) y
  C1 H1 .  .94(2) ?
  C2 B7 . 1.698(2) y
  C2 B11 . 1.714(2) y
  C2 B6 . 1.732(2) y
  C2 H2 .  .94(2) ?
  B4 B8 . 1.773(2) y
  B4 B5 . 1.804(2) y
  B4 B12 . 1.808(2) y
  B4 H4 . 1.11(2) ?
  B5 B6 . 1.765(2) y
  B5 B12 . 1.771(3) y
  B5 B10 . 1.780(3) y
  B5 H5 . 1.11(2) ?
  B7 B8 . 1.763(2) y
  B7 B11 . 1.799(2) y
  B7 B9 . 1.803(2) y
  B7 H7 . 1.03(2) ?
  S8 C81 . 1.795(2) ?
  S8 C82 . 1.795(2) ?
  S8 B8 . 1.919(2) y
  B6 B10 . 1.757(3) y
  B6 B11 . 1.765(3) y
  B6 H6 . 1.04(2) ?
  B8 B12 . 1.777(2) y
  B8 B9 . 1.789(2) y
  C81 H81A .  .948(10) ?
  C81 H81B .  .948(10) ?
  C81 H81C .  .948(10) ?
  C82 H82A .  .925(11) ?
  C82 H82B .  .925(11) ?
  C82 H82C .  .925(11) ?
  B9 B11 . 1.761(2) y
  B9 B10 . 1.780(2) y
  B9 B12 . 1.787(2) y
  B9 H9 . 1.08(2) ?
  B10 B11 . 1.778(3) y
  B10 B12 . 1.778(2) y
  B10 H10 . 1.08(2) ?
  B11 H11 . 1.05(2) ?
  B12 H12 . 1.05(2) ?