#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011947.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_2011947
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  520
_journal_page_last  522
_publ_section_title
;
Ten-vertex rhodadithiaborane chemistry:
[8-{I(CH~2~)~5~}-3-(\h^5^-C~5~Me~5~)-arachno-3,7,8-RhS~2~B~8~H~9~].
;
loop_
_publ_author_name
  "Mac\'ias, Ram\'on"
  'Barrett, Simon A'
  'Bould, Jonathan'
  'D\"orfler, Udo'
  'Holub, Josef'
  'Kennedy, John D.'
  'Thornton-Pett, Mark'
  "Bohumil \<St\'ibr"
_chemical_formula_moiety  'C15 H34 B8 I Rh S2'
_chemical_formula_sum  'C15 H34 B8 I Rh S2'
_chemical_formula_iupac  '[Rh(C5 H19 B8 IS2 )(C10 H15 )]'
_chemical_formula_weight  594.83
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  28.6498(4)
_cell_length_b  10.6700(2)
_cell_length_c  18.2997(4)
_cell_angle_alpha  90.00
_cell_angle_beta  121.5240(10)
_cell_angle_gamma  90.00
_cell_volume  4768.53(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.657
_diffrn_ambient_temperature  180(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
  Rh3  .154692(18)  .02351(4)  .35982(3)  .0455(2) Uani d . 1 . . Rh
  C1  .1723(2)  .0846(6)  .2617(3)  .0515(13) Uani d . 1 . . C
  C2  .1153(2)  .0514(6)  .2202(3)  .0473(12) Uani d . 1 . . C
  C3  .1112(2)  -.0767(6)  .2375(3)  .0505(13) Uani d . 1 . . C
  C4  .1662(3)  -.1253(6)  .2903(4)  .0543(13) Uani d . 1 . . C
  C5  .2036(3)  -.0242(6)  .3037(4)  .0556(14) Uani d . 1 . . C
  C6  .1957(3)  .2095(7)  .2589(4)  .0695(19) Uani d . 1 . . C
  H6A  .2304  .2233  .3129  .104 Uiso calc R 1 . . H
  H6B  .1698  .2761  .2506  .104 Uiso calc R 1 . . H
  H6C  .2020  .2105  .2112  .104 Uiso calc R 1 . . H
  C7  .0680(3)  .1321(6)  .1606(3)  .0557(14) Uani d . 1 . . C
  H7A  .0792  .2203  .1707  .084 Uiso calc R 1 . . H
  H7B  .0380  .1193  .1709  .084 Uiso calc R 1 . . H
  H7C  .0556  .1099  .1012  .084 Uiso calc R 1 . . H
  C8  .0590(3)  -.1509(7)  .2001(4)  .0644(16) Uani d . 1 . . C
  H8A  .0508  -.1889  .1459  .097 Uiso calc R 1 . . H
  H8B  .0290  -.0952  .1897  .097 Uiso calc R 1 . . H
  H8C  .0633  -.2170  .2403  .097 Uiso calc R 1 . . H
  C9  .1812(3)  -.2567(7)  .3152(5)  .0737(19) Uani d . 1 . . C
  H9A  .1795  -.3028  .2675  .111 Uiso calc R 1 . . H
  H9B  .1556  -.2941  .3293  .111 Uiso calc R 1 . . H
  H9C  .2184  -.2609  .3654  .111 Uiso calc R 1 . . H
  C10  .2641(3)  -.0378(9)  .3495(6)  .078(2) Uani d . 1 . . C
  H10A  .2744  -.0733  .3104  .117 Uiso calc R 1 . . H
  H10B  .2765  -.0937  .3988  .117 Uiso calc R 1 . . H
  H10C  .2813  .0445  .3694  .117 Uiso calc R 1 . . H
  C11  .0798(3)  .3467(7)  .3238(4)  .0679(17) Uani d . 1 . . C
  H11A  .0704  .3221  .2655  .081 Uiso calc R 1 . . H
  H11B  .0461  .3417  .3262  .081 Uiso calc R 1 . . H
  C16  .1011(4)  .4796(7)  .3416(5)  .0686(18) Uani d . 1 . . C
  H16A  .0758  .5324  .2919  .082 Uiso calc R 1 . . H
  H16B  .1371  .4810  .3464  .082 Uiso calc R 1 . . H
  C13  .1075(3)  .5387(7)  .4241(5)  .0690(18) Uani d . 1 . . C
  H13A  .1271  .4789  .4722  .083 Uiso calc R 1 . . H
  H13B  .1300  .6154  .4386  .083 Uiso calc R 1 . . H
  C14  .0541(3)  .5713(8)  .4148(5)  .0700(18) Uani d . 1 . . C
  H14A  .0319  .4940  .4009  .084 Uiso calc R 1 . . H
  H14B  .0342  .6294  .3657  .084 Uiso calc R 1 . . H
  C15  .0584(3)  .6309(7)  .4928(5)  .0725(18) Uani d . 1 . . C
  H15A  .0219  .6621  .4776  .087 Uiso calc R 1 . . H
  H15B  .0833  .7039  .5101  .087 Uiso calc R 1 . . H
  B1  .1105(4)  -.0666(7)  .4177(4)  .0574(17) Uani d . 1 . . B
  H1  .0899  -.1722  .3908  .069 Uiso d . 1 . . H
  B2  .1856(3)  -.0876(7)  .4864(4)  .0600(17) Uani d . 1 . . B
  H2  .2057  -.1930  .4964  .072 Uiso d . 1 . . H
  B4  .0820(3)  .0836(8)  .3771(4)  .0548(16) Uani d . 1 . . B
  H4  .0441  .0856  .3295  .066 Uiso d . 1 . . H
  B5  .0889(4)  .0321(9)  .4711(5)  .0641(19) Uani d . 1 . . B
  H5  .0502  .0013  .4727  .077 Uiso d . 1 . . H
  B6  .1477(4)  -.0570(8)  .5348(5)  .0643(19) Uani d . 1 . . B
  H6  .1392  -.1389  .5639  .077 Uiso d . 1 . . H
  S7  .23388(7)  .04961(19)  .50007(10)  .0623(4) Uani d . 1 . . S
  S8  .13148(7)  .23828(15)  .40274(9)  .0543(4) Uani d . 1 . . S
  B9  .0991(3)  .1897(8)  .4679(4)  .0630(18) Uani d . 1 . . B
  H9  .0643  .2754  .4594  .076 Uiso d . 1 . . H
  B10  .1460(4)  .1040(8)  .5633(4)  .0635(19) Uani d . 1 . . B
  H10  .1402  .1208  .6129  .076 Uiso d . 1 . . H
  H101  .1934  .1638  .5686  .076 Uiso d . 1 . . H
  B11  .2087(4)  .0295(8)  .5795(5)  .0628(18) Uani d . 1 . . B
  H11  .2428  .0078  .6486  .075 Uiso d . 1 . . H
  I15  .08834(2)  .50440(5)  .60066(4)  .0747(2) Uani d . 1 . . I
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
  Rh3  .0514(3)  .0528(3)  .0379(3)  .00072(18)  .0272(2)  .00154(16)
  C1  .060(3)  .065(4)  .042(3)  -.007(3)  .036(3)  -.002(2)
  C2  .059(3)  .058(3)  .035(2)  .001(3)  .031(2)  .001(2)
  C3  .059(3)  .057(3)  .043(3)  -.005(3)  .033(3)  -.004(2)
  C4  .062(3)  .057(3)  .051(3)  .003(3)  .034(3)  -.001(3)
  C5  .054(3)  .071(4)  .050(3)  .001(3)  .033(3)  -.008(3)
  C6  .084(5)  .077(5)  .061(4)  -.025(4)  .047(4)  -.007(3)
  C7  .062(3)  .066(4)  .041(3)  .005(3)  .029(3)  .003(3)
  C8  .066(4)  .069(4)  .055(3)  -.017(3)  .029(3)  -.005(3)
  C9  .092(5)  .065(4)  .063(4)  .015(4)  .040(4)  -.002(3)
  C10  .051(4)  .113(7)  .075(5)  .004(4)  .037(4)  -.017(4)
  C11  .084(5)  .070(4)  .047(3)  .006(4)  .032(3)  .002(3)
  C16  .082(5)  .074(5)  .056(4)  .009(4)  .041(4)  .013(3)
  C13  .082(5)  .061(4)  .063(4)  -.004(3)  .037(4)  -.002(3)
  C14  .081(5)  .071(5)  .062(4)  .006(4)  .041(4)  -.005(3)
  C15  .084(5)  .063(4)  .075(4)  .004(4)  .045(4)  -.003(3)
  B1  .097(5)  .052(4)  .050(3)  -.001(3)  .058(4)  .009(3)
  B2  .083(5)  .055(4)  .042(3)  .007(4)  .033(3)  .008(3)
  B4  .050(3)  .076(5)  .048(3)  -.001(3)  .032(3)  -.004(3)
  B5  .076(5)  .084(5)  .047(4)  -.008(4)  .042(4)  .000(3)
  B6  .088(5)  .066(5)  .046(3)  -.010(4)  .039(4)  .002(3)
  S7  .0573(9)  .0770(11)  .0471(8)  -.0021(8)  .0234(7)  -.0021(7)
  S8  .0671(9)  .0554(8)  .0458(7)  .0033(7)  .0333(7)  .0017(6)
  B9  .077(5)  .074(5)  .046(3)  .002(4)  .037(3)  -.004(3)
  B10  .083(5)  .074(5)  .039(3)  -.003(4)  .036(3)  -.004(3)
  B11  .072(5)  .069(5)  .050(4)  -.002(4)  .034(4)  -.004(3)
  I15  .0792(4)  .0839(4)  .0730(4)  -.0085(2)  .0480(3)  -.0124(2)
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
  Rh3 C4 . 2.165(6) ?
  Rh3 C5 . 2.187(6) ?
  Rh3 C3 . 2.189(6) ?
  Rh3 C1 . 2.203(5) ?
  Rh3 C2 . 2.209(5) ?
  Rh3 B1 . 2.249(6) y
  Rh3 B2 . 2.326(7) y
  Rh3 B4 . 2.354(6) y
  Rh3 S7 . 2.3922(16) y
  Rh3 S8 . 2.6185(16) y
  C1 C5 . 1.422(9) ?
  C1 C2 . 1.440(8) ?
  C1 C6 . 1.503(9) ?
  C2 C3 . 1.422(9) ?
  C2 C7 . 1.492(8) ?
  C3 C4 . 1.446(9) ?
  C3 C8 . 1.503(8) ?
  C4 C5 . 1.449(9) ?
  C4 C9 . 1.467(9) ?
  C5 C10 . 1.487(10) ?
  C6 H6A .  .98 ?
  C6 H6B .  .98 ?
  C6 H6C .  .98 ?
  C7 H7A .  .98 ?
  C7 H7B .  .98 ?
  C7 H7C .  .98 ?
  C8 H8A .  .98 ?
  C8 H8B .  .98 ?
  C8 H8C .  .98 ?
  C9 H9A .  .98 ?
  C9 H9B .  .98 ?
  C9 H9C .  .98 ?
  C10 H10A .  .98 ?
  C10 H10B .  .98 ?
  C10 H10C .  .98 ?
  C11 C16 . 1.509(10) ?
  C11 S8 . 1.839(7) y
  C11 H11A .  .99 ?
  C11 H11B .  .99 ?
  C16 C13 . 1.556(10) ?
  C16 H16A .  .99 ?
  C16 H16B .  .99 ?
  C13 C14 . 1.489(11) ?
  C13 H13A .  .99 ?
  C13 H13B .  .99 ?
  C14 C15 . 1.508(9) ?
  C14 H14A .  .99 ?
  C14 H14B .  .99 ?
  C15 I15 . 2.163(8) y
  C15 H15A .  .99 ?
  C15 H15B .  .99 ?
  B1 B5 . 1.753(11) y
  B1 B4 . 1.776(11) y
  B1 B6 . 1.831(10) y
  B1 B2 . 1.854(12) y
  B1 H1 . 1.25 ?
  B2 B6 . 1.754(11) y
  B2 B11 . 1.929(11) y
  B2 S7 . 1.938(9) y
  B2 H2 . 1.23 ?
  B4 B5 . 1.715(10) y
  B4 B9 . 1.852(10) y
  B4 S8 . 2.064(8) y
  B4 H4 .  .97 ?
  B5 B9 . 1.713(12) y
  B5 B6 . 1.745(13) y
  B5 B10 . 1.796(12) y
  B5 H5 . 1.17 ?
  B6 B11 . 1.755(12) y
  B6 B10 . 1.803(12) y
  B6 H6 . 1.11 ?
  S7 B11 . 1.943(8) y
  S8 B9 . 1.925(7) y
  B9 B10 . 1.799(11) y
  B9 H9 . 1.30 ?
  B10 B11 . 1.840(12) y
  B10 H10 . 1.02 ?
  B10 H101 . 1.46 ?
  B11 H101 . 1.48 ?
  B11 H11 . 1.15 ?