#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011588.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_2011588
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1423
_journal_page_last  1424
_publ_section_title
;
[1,1,2,2-(CO)~4~-\m-1,2-(CO)-4,11-(SMe~2~)~2~-closo-1,2-Co~2~B~10~H~8~]
;
loop_
_publ_author_name
  'Londesborough, Michael G.S.'
  'Bould, Jonathan'
  'Holub, Josef'
  'Kennedy, John D.'
  'Thornton-Pett, Mark'
  "\<St\'ibr, Bohumil"
_chemical_formula_moiety  'C9 H20 B10 Co2 O5 S2'
_chemical_formula_sum  'C9 H20 B10 Co2 O5 S2'
_chemical_formula_iupac  '[Co2 (C4 H20 B10 S2 )(CO)5 ]'
_chemical_formula_weight  498.33
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z'
  'x, -y+1/2, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, -z'
  '-x, y-1/2, -z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  12.2978(2)
_cell_length_b  10.9183(2)
_cell_length_c  30.5900(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4107.35(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.612
_diffrn_ambient_temperature  150(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
  C1  .35668(18) 1.0212(2)  .39580(8)  .0272(5) Uani d . 1 . . C
  O1  .35485(15) 1.11975(17)  .40828(6)  .0402(5) Uani d . 1 . . O
  C2  .22946(19)  .8491(2)  .36032(7)  .0245(5) Uani d . 1 . . C
  O2  .14119(14)  .83781(16)  .34948(6)  .0362(4) Uani d . 1 . . O
  C3  .33605(19)  .7968(2)  .43302(8)  .0257(5) Uani d . 1 . . C
  O3  .27170(14)  .80175(16)  .46119(5)  .0356(4) Uani d . 1 . . O
  C4  .4341(2)  .5674(2)  .43773(8)  .0318(6) Uani d . 1 . . C
  O4  .41512(18)  .46958(19)  .44851(7)  .0551(6) Uani d . 1 . . O
  C5  .51677(19)  .7693(2)  .47358(8)  .0274(5) Uani d . 1 . . C
  O5  .53917(15)  .80634(19)  .50700(6)  .0471(5) Uani d . 1 . . O
  Co1  .36690(2)  .86771(3)  .377204(10)  .02026(9) Uani d . 1 . . Co
  Co2  .47197(2)  .71711(3)  .421465(9)  .02124(9) Uani d . 1 . . Co
  B3  .4093(2)  .6857(2)  .35505(9)  .0223(6) Uani d . 1 . . B
  H3  .3374(18)  .622(2)  .3531(7)  .021(6) Uiso d . 1 . . H
  B4  .4298(2)  .8114(2)  .31605(8)  .0231(6) Uani d . 1 . . B
  S4  .32917(5)  .82823(6)  .268528(19)  .02540(14) Uani d . 1 . . S
  C41  .2963(2)  .9889(2)  .26570(8)  .0312(6) Uani d . 1 . . C
  H41A  .3635 1.0371  .2659  .047 Uiso calc R 1 . . H
  H41B  .2515 1.0115  .2909  .047 Uiso calc R 1 . . H
  H41C  .2560 1.0054  .2387  .047 Uiso calc R 1 . . H
  C42  .4058(2)  .8136(3)  .21878(8)  .0361(6) Uani d . 1 . . C
  H42A  .3584  .8304  .1937  .054 Uiso calc R 1 . . H
  H42B  .4346  .7301  .2165  .054 Uiso calc R 1 . . H
  H42C  .4662  .8722  .2190  .054 Uiso calc R 1 . . H
  B5  .5043(2)  .9318(2)  .33907(9)  .0224(6) Uani d . 1 . . B
  H5  .5011(17) 1.030(2)  .3284(7)  .021(6) Uiso d . 1 . . H
  B6  .5384(2)  .8852(2)  .39541(9)  .0218(6) Uani d . 1 . . B
  H6  .5587(17)  .957(2)  .4203(7)  .022(6) Uiso d . 1 . . H
  B7  .5470(2)  .6263(2)  .36645(9)  .0228(6) Uani d . 1 . . B
  H7  .5599(17)  .524(2)  .3698(7)  .021(6) Uiso d . 1 . . H
  B8  .5092(2)  .6770(2)  .31293(9)  .0241(6) Uani d . 1 . . B
  H8  .4975(17)  .610(2)  .2862(7)  .026(6) Uiso d . 1 . . H
  B9  .5695(2)  .8243(3)  .30331(9)  .0239(6) Uani d . 1 . . B
  H9  .5985(17)  .853(2)  .2704(7)  .025(6) Uiso d . 1 . . H
  B10  .6357(2)  .8696(2)  .35209(8)  .0221(6) Uani d . 1 . . B
  H10  .7092(17)  .928(2)  .3530(7)  .020(6) Uiso d . 1 . . H
  B11  .6221(2)  .7471(2)  .38962(9)  .0222(6) Uani d . 1 . . B
  S11  .74213(5)  .73040(5)  .429120(18)  .02368(14) Uani d . 1 . . S
  C111  .7359(2)  .5740(2)  .44757(8)  .0299(6) Uani d . 1 . . C
  H11A  .7313  .5192  .4223  .045 Uiso calc R 1 . . H
  H11B  .6716  .5628  .4661  .045 Uiso calc R 1 . . H
  H11C  .8015  .5548  .4644  .045 Uiso calc R 1 . . H
  C112  .86527(18)  .7263(2)  .39742(8)  .0304(6) Uani d . 1 . . C
  H11D  .9271  .7095  .4167  .046 Uiso calc R 1 . . H
  H11E  .8759  .8055  .3830  .046 Uiso calc R 1 . . H
  H11F  .8599  .6616  .3753  .046 Uiso calc R 1 . . H
  B12  .6401(2)  .7132(3)  .33400(9)  .0243(6) Uani d . 1 . . B
  H12  .7094(18)  .672(2)  .3220(7)  .021(6) 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
  C1  .0220(13)  .0314(15)  .0282(13)  .0038(11)  -.0048(10)  -.0015(11)
  O1  .0402(11)  .0297(11)  .0507(12)  .0092(9)  -.0122(9)  -.0100(9)
  C2  .0253(14)  .0262(14)  .0218(13)  .0000(11)  .0012(10)  .0010(10)
  O2  .0249(10)  .0436(11)  .0401(11)  -.0027(8)  -.0059(8)  .0024(8)
  C3  .0254(13)  .0272(14)  .0246(13)  .0012(11)  -.0030(10)  -.0011(10)
  O3  .0304(10)  .0493(12)  .0272(10)  .0069(9)  .0041(8)  .0032(8)
  C4  .0328(15)  .0337(16)  .0289(14)  -.0005(12)  .0036(11)  .0028(11)
  O4  .0701(15)  .0358(13)  .0595(14)  -.0129(11)  .0090(11)  .0144(10)
  C5  .0256(13)  .0320(14)  .0247(14)  .0035(11)  .0047(10)  -.0004(11)
  O5  .0434(12)  .0697(14)  .0283(11)  .0036(10)  -.0039(9)  -.0075(10)
  Co1  .01869(16)  .02078(17)  .02129(17)  .00075(13)  -.00073(12)
  -.00126(13)
  Co2  .02133(17)  .02210(18)  .02029(17)  .00020(13)  .00074(12)  .00140(13)
  B3  .0214(14)  .0220(14)  .0234(14)  -.0001(12)  .0000(10)  -.0015(11)
  B4  .0201(14)  .0278(15)  .0213(14)  -.0011(12)  -.0027(10)  .0001(11)
  S4  .0238(3)  .0299(3)  .0225(3)  -.0020(3)  -.0034(2)  .0007(2)
  C41  .0334(14)  .0279(14)  .0322(14)  .0026(11)  -.0031(11)  .0058(11)
  C42  .0350(15)  .0530(17)  .0204(13)  .0021(13)  -.0003(11)  -.0043(12)
  B5  .0216(14)  .0222(15)  .0235(15)  .0000(12)  -.0022(11)  .0004(11)
  B6  .0208(14)  .0206(14)  .0241(15)  -.0001(11)  -.0013(11)  -.0009(11)
  B7  .0216(14)  .0214(15)  .0254(15)  .0014(11)  .0004(10)  .0002(11)
  B8  .0243(14)  .0245(15)  .0235(15)  -.0001(12)  .0003(11)  -.0042(11)
  B9  .0208(14)  .0309(16)  .0201(15)  -.0015(12)  .0009(11)  -.0020(11)
  B10  .0217(14)  .0229(14)  .0217(14)  -.0017(12)  -.0004(11)  .0012(11)
  B11  .0208(14)  .0238(15)  .0219(14)  .0008(11)  -.0024(10)  -.0012(11)
  S11  .0232(3)  .0251(3)  .0228(3)  .0031(3)  -.0014(2)  -.0003(2)
  C111  .0319(14)  .0278(14)  .0301(14)  .0056(11)  .0003(11)  .0065(11)
  C112  .0213(13)  .0363(15)  .0336(14)  .0032(11)  .0002(11)  .0048(11)
  B12  .0214(14)  .0279(15)  .0235(15)  .0007(12)  .0011(11)  -.0029(12)
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
  C1 O1 . 1.142(3) y
  C1 Co1 . 1.774(3) y
  C2 O2 . 1.142(3) y
  C2 Co1 . 1.779(2) y
  C3 O3 . 1.171(3) y
  C3 Co1 . 1.913(2) y
  C3 Co2 . 1.917(2) y
  C4 O4 . 1.142(3) y
  C4 Co2 . 1.771(3) y
  C5 O5 . 1.133(3) y
  C5 Co2 . 1.780(3) y
  Co1 B4 . 2.116(3) y
  Co1 B3 . 2.163(3) y
  Co1 B5 . 2.169(3) y
  Co1 B6 . 2.189(3) y
  Co1 Co2 . 2.4913(4) y
  Co2 B11 . 2.113(3) y
  Co2 B7 . 2.160(3) y
  Co2 B6 . 2.161(3) y
  Co2 B3 . 2.200(3) y
  B3 B8 . 1.783(4) ?
  B3 B4 . 1.836(4) ?
  B3 B7 . 1.847(4) ?
  B4 B5 . 1.751(4) ?
  B4 B8 . 1.766(4) ?
  B4 B9 . 1.768(4) ?
  B4 S4 . 1.917(3) y
  S4 C42 . 1.797(2) ?
  S4 C41 . 1.802(2) ?
  B5 B9 . 1.794(4) ?
  B5 B10 . 1.798(4) ?
  B5 B6 . 1.845(4) ?
  B6 B10 . 1.794(4) ?
  B6 B11 . 1.834(4) ?
  B7 B11 . 1.759(4) ?
  B7 B12 . 1.788(4) ?
  B7 B8 . 1.790(4) ?
  B8 B12 . 1.779(4) ?
  B8 B9 . 1.796(4) ?
  B9 B12 . 1.763(4) ?
  B9 B10 . 1.770(4) ?
  B10 B11 . 1.770(4) ?
  B10 B12 . 1.795(4) ?
  B11 B12 . 1.755(4) ?
  B11 S11 . 1.916(3) ?
  S11 C112 . 1.799(2) ?
  S11 C111 . 1.800(2) ?
_cod_database_code 2011588