#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006178.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_2006178
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 685
_journal_page_last 687
_publ_section_title
;
9,12-Dibromo-3,3-bis(triphenylphosphine-P)-1,2-dicarba-3-hydrido-3-rhoda-
closo-dodecaborane--Dichloromethane (1/1)
;
loop_
_publ_author_name
 'McEneaney, Patricia A.'
 'Spalding, Trevor R.'
 'Meehan, Paul R.'
 'Ferguson, George'
_chemical_formula_moiety 'C38 H40 B9 Br2 P2 Rh. C H2 Cl2'
_chemical_formula_sum 'C39 H42 B9 Br2 Cl2 P2 Rh'
_chemical_formula_iupac '[Rh H (C2 B9 H9 Br2) (C18 H15 P)2] , C H2 Cl2'
_chemical_formula_weight 1003.59
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a 13.811(2)
_cell_length_b 14.0419(15)
_cell_length_c 22.409(3)
_cell_angle_alpha 90.00
_cell_angle_beta 97.391(11)
_cell_angle_gamma 90.00
_cell_volume 4309.8(9)
_cell_formula_units_Z 4
_cell_measurement_temperature 294.0(10)
_exptl_crystal_density_diffrn 1.547
_diffrn_ambient_temperature 294.0(10)
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_group
_atom_site_type_symbol
 Rh3  .14287(5)  .28176(4)  .49063(3)  .0301(2) Uani d . 1 . Rh
 Br9  -.10463(7)  .10043(6)  .33668(4)  .0479(3) Uani d . 1 . Br
 Br12  -.13354(7)  .37944(7)  .32569(4)  .0509(3) Uani d . 1 . Br
 P1  .23401(15)  .27509(15)  .58634(9)  .0322(5) Uani d . 1 . P
 P2  .2612(2)  .2448(2)  .43254(9)  .0338(5) Uani d . 1 . P
 C1  .0104(6)  .2070(6)  .5212(4)  .039(2) Uani d . 1 . C
 C2  -.0025(6)  .3224(6)  .5173(4)  .040(2) Uani d . 1 . C
 B4  .0365(6)  .1612(6)  .4581(4)  .030(2) Uani d . 1 . B
 B5  -.0848(7)  .1511(7)  .4777(4)  .039(2) Uani d . 1 . B
 B6  -.1058(7)  .2551(8)  .5178(5)  .051(3) Uani d . 1 . B
 B7  .0152(7)  .3676(7)  .4491(4)  .037(2) Uani d . 1 . B
 B8  .0398(6)  .2616(6)  .4053(4)  .032(2) Uani d . 1 . B
 B9  -.0663(7)  .1876(6)  .4047(4)  .032(2) Uani d . 1 . B
 B10  -.1559(7)  .2455(7)  .4417(4)  .041(2) Uani d . 1 . B
 B11  -.1056(7)  .3536(7)  .4711(5)  .038(2) Uani d . 1 . B
 B12  -.0787(7)  .3136(7)  .4006(4)  .037(2) Uani d . 1 . B
 C11  .3152(6)  .1735(6)  .6005(3)  .034(2) Uani d . 1 . C
 C12  .2764(6)  .0824(6)  .5890(4)  .043(2) Uani d . 1 . C
 C13  .3323(8)  .0018(7)  .5997(4)  .055(3) Uani d . 1 . C
 C14  .4309(8)  .0109(7)  .6212(4)  .060(3) Uani d . 1 . C
 C15  .4706(7)  .0994(8)  .6312(4)  .057(3) Uani d . 1 . C
 C16  .4148(6)  .1809(6)  .6216(4)  .046(2) Uani d . 1 . C
 C21  .1501(6)  .2666(6)  .6437(3)  .034(2) Uani d . 1 . C
 C22  .1267(7)  .1811(6)  .6694(4)  .047(2) Uani d . 1 . C
 C23  .0557(8)  .1797(7)  .7072(4)  .060(3) Uani d . 1 . C
 C24  .0098(7)  .2614(8)  .7201(4)  .063(3) Uani d . 1 . C
 C25  .0308(7)  .3464(7)  .6948(4)  .055(3) Uani d . 1 . C
 C26  .1032(6)  .3491(7)  .6567(4)  .050(2) Uani d . 1 . C
 C31  .3051(6)  .3788(6)  .6165(4)  .037(2) Uani d . 1 . C
 C32  .3114(6)  .4603(6)  .5857(4)  .047(2) Uani d . 1 . C
 C33  .3630(7)  .5379(7)  .6114(6)  .074(4) Uani d . 1 . C
 C34  .4091(8)  .5319(9)  .6693(7)  .093(5) Uani d . 1 . C
 C35  .3992(9)  .4528(9)  .7022(6)  .088(4) Uani d . 1 . C
 C36  .3475(7)  .3750(7)  .6770(4)  .056(3) Uani d . 1 . C
 C41  .3893(6)  .2494(6)  .4677(3)  .034(2) Uani d . 1 . C
 C42  .4244(6)  .3347(7)  .4894(4)  .052(3) Uani d . 1 . C
 C43  .5207(7)  .3458(8)  .5146(5)  .070(3) Uani d . 1 . C
 C44  .5810(7)  .2681(9)  .5162(4)  .070(3) Uani d . 1 . C
 C45  .5493(7)  .1835(9)  .4944(5)  .074(4) Uani d . 1 . C
 C46  .4515(7)  .1718(7)  .4704(4)  .060(3) Uani d . 1 . C
 C51  .2713(6)  .3275(6)  .3713(4)  .039(2) Uani d . 1 . C
 C52  .2168(7)  .4087(7)  .3621(4)  .057(3) Uani d . 1 . C
 C53  .2279(8)  .4683(8)  .3140(5)  .070(3) Uani d . 1 . C
 C54  .2939(8)  .4496(9)  .2753(5)  .072(3) Uani d . 1 . C
 C55  .3496(8)  .3703(8)  .2825(4)  .066(3) Uani d . 1 . C
 C56  .3397(6)  .3097(7)  .3312(4)  .050(2) Uani d . 1 . C
 C61  .2471(6)  .1293(6)  .3963(4)  .035(2) Uani d . 1 . C
 C62  .2136(7)  .1197(7)  .3358(4)  .056(3) Uani d . 1 . C
 C63  .1986(8)  .0312(7)  .3096(4)  .069(3) Uani d . 1 . C
 C64  .2116(8)  -.0501(7)  .3445(5)  .069(3) Uani d . 1 . C
 C65  .2417(6)  -.0423(7)  .4052(5)  .055(3) Uani d . 1 . C
 C66  .2596(6)  .0475(6)  .4299(4)  .045(2) Uani d . 1 . C
 Cl1  -.4238(4)  .2100(3)  .2929(3)  .176(2) Uani d . 1 . Cl
 Cl2  -.3410(4)  .2100(3)  .1817(3)  .181(2) Uani d . 1 . Cl
 C7  -.3268(11)  .2351(12)  .2577(9)  .169(8) Uani d . 1 . C
 H1  .0395  .1707  .5632  .047 Uiso calc R 1 . H
 H2  .0173  .3664  .5576  .048 Uiso calc R 1 . H
 H4  .0792  .0954  .4558  .036 Uiso calc R 1 . H
 H5  -.1176  .0824  .4875  .047 Uiso calc R 1 . H
 H6  -.1508  .2537  .5549  .061 Uiso calc R 1 . H
 H7  .0421  .4393  .4404  .044 Uiso calc R 1 . H
 H8  .0817  .2615  .3668  .038 Uiso calc R 1 . H
 H10  -.2345  .2375  .4268  .050 Uiso calc R 1 . H
 H11  -.1521  .4155  .4771  .046 Uiso calc R 1 . H
 H12  .2108  .0762  .5736  .051 Uiso calc R 1 . H
 H13  .3046  -.0581  .5927  .066 Uiso calc R 1 . H
 H14  .4696  -.0431  .6287  .072 Uiso calc R 1 . H
 H15  .5368  .1049  .6448  .069 Uiso calc R 1 . H
 H16  .4432  .2404  .6291  .056 Uiso calc R 1 . H
 H22  .1587  .1253  .6612  .056 Uiso calc R 1 . H
 H23  .0389  .1225  .7241  .072 Uiso calc R 1 . H
 H24  -.0368  .2594  .7466  .075 Uiso calc R 1 . H
 H25  -.0026  .4015  .7028  .066 Uiso calc R 1 . H
 H26  .1196  .4066  .6401  .060 Uiso calc R 1 . H
 H32  .2805  .4646  .5464  .056 Uiso calc R 1 . H
 H33  .3663  .5938  .5895  .088 Uiso calc R 1 . H
 H34  .4472  .5823  .6859  .112 Uiso calc R 1 . H
 H35  .4273  .4505  .7421  .106 Uiso calc R 1 . H
 H36  .3408  .3207  .6999  .067 Uiso calc R 1 . H
 H42  .3827  .3869  .4872  .063 Uiso calc R 1 . H
 H43  .5436  .4043  .5300  .084 Uiso calc R 1 . H
 H44  .6459  .2744  .5330  .084 Uiso calc R 1 . H
 H45  .5924  .1324  .4953  .089 Uiso calc R 1 . H
 H46  .4285  .1126  .4563  .072 Uiso calc R 1 . H
 H52  .1719  .4241  .3882  .069 Uiso calc R 1 . H
 H53  .1891  .5225  .3080  .083 Uiso calc R 1 . H
 H54  .3008  .4914  .2440  .087 Uiso calc R 1 . H
 H55  .3935  .3560  .2556  .079 Uiso calc R 1 . H
 H56  .3795  .2562  .3371  .060 Uiso calc R 1 . H
 H62  .2009  .1740  .3123  .067 Uiso calc R 1 . H
 H63  .1797  .0262  .2684  .083 Uiso calc R 1 . H
 H64  .2001  -.1098  .3271  .083 Uiso calc R 1 . H
 H65  .2499  -.0963  .4293  .066 Uiso calc R 1 . H
 H66  .2809  .0524  .4709  .053 Uiso calc R 1 . H
 H7A  -.2712  .1995  .2770  .203 Uiso calc R 1 . H
 H7B  -.3118  .3023  .2631  .203 Uiso calc R 1 . H
 H3  .1793  .3626  .4915  .070 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
 Rh3  .0270(3)  .0365(4)  .0267(3)  .0005(3)  .0027(3)  -.0001(3)
 Br9  .0518(6)  .0497(6)  .0416(6)  -.0129(5)  .0032(5)  -.0086(4)
 Br12  .0531(6)  .0525(6)  .0434(6)  .0086(5)  -.0074(5)  .0092(5)
 P1  .0329(12)  .0330(12)  .0299(12)  .0002(10)  .0011(9)  -.0009(10)
 P2  .0307(12)  .0428(13)  .0281(12)  .0017(10)  .0047(9)  -.0007(10)
 C1  .031(5)  .048(5)  .040(5)  .003(4)  .007(4)  .017(4)
 C2  .028(5)  .051(5)  .040(5)  .005(4)  .002(4)  -.007(4)
 B4  .025(5)  .038(5)  .027(5)  .007(4)  .009(4)  .006(4)
 B5  .028(5)  .053(7)  .037(6)  -.009(5)  .006(4)  .008(5)
 B6  .038(6)  .075(8)  .041(6)  -.011(6)  .012(5)  .004(6)
 B7  .031(5)  .047(6)  .031(6)  .001(5)  .001(4)  -.003(5)
 B8  .030(5)  .031(5)  .034(5)  -.004(4)  .003(4)  -.003(4)
 B9  .029(5)  .040(6)  .025(5)  -.009(4)  -.002(4)  .003(4)
 B10  .029(5)  .056(6)  .041(6)  .001(5)  .012(5)  .000(5)
 B11  .025(5)  .041(6)  .048(7)  .006(4)  .004(5)  -.011(5)
 B12  .032(5)  .041(6)  .035(6)  .000(4)  -.004(4)  .004(4)
 C11  .044(5)  .041(5)  .019(4)  .005(4)  .011(4)  .004(4)
 C12  .043(5)  .049(6)  .038(5)  .007(4)  .014(4)  .008(4)
 C13  .081(8)  .043(6)  .044(6)  .009(5)  .016(6)  .001(4)
 C14  .077(8)  .059(7)  .046(6)  .035(6)  .014(6)  .001(5)
 C15  .045(6)  .074(7)  .053(6)  .017(6)  .006(5)  -.005(6)
 C16  .044(6)  .041(5)  .052(6)  .003(4)  .002(5)  -.002(4)
 C21  .031(4)  .040(5)  .030(5)  -.001(4)  .005(4)  -.005(4)
 C22  .061(6)  .051(6)  .029(5)  .017(5)  .009(5)  .003(4)
 C23  .076(8)  .059(7)  .051(7)  -.005(6)  .025(6)  .006(5)
 C24  .068(7)  .089(8)  .035(6)  .002(6)  .026(5)  .000(6)
 C25  .049(6)  .069(7)  .046(6)  .020(5)  .005(5)  -.015(5)
 C26  .049(6)  .050(6)  .050(6)  .000(5)  .004(5)  -.005(5)
 C31  .040(5)  .036(5)  .035(5)  .004(4)  .006(4)  -.005(4)
 C32  .038(5)  .049(6)  .055(6)  -.004(4)  .008(5)  -.004(5)
 C33  .052(7)  .046(6)  .126(11)  -.019(5)  .021(7)  -.012(7)
 C34  .054(8)  .081(10)  .139(14)  -.024(7)  -.007(8)  -.036(9)
 C35  .082(9)  .085(9)  .086(10)  .003(8)  -.034(8)  -.025(8)
 C36  .057(6)  .050(6)  .056(7)  -.001(5)  -.012(5)  -.005(5)
 C41  .029(4)  .050(5)  .024(4)  -.006(4)  .006(4)  .002(4)
 C42  .031(5)  .066(7)  .059(7)  -.005(5)  .002(5)  -.006(5)
 C43  .048(7)  .089(9)  .072(8)  -.012(6)  .003(6)  .000(7)
 C44  .039(6)  .119(10)  .050(7)  -.009(7)  .000(5)  -.020(7)
 C45  .043(6)  .111(10)  .065(8)  .032(7)  -.007(6)  -.017(7)
 C46  .053(6)  .073(7)  .055(7)  .008(6)  .007(5)  -.008(6)
 C51  .044(5)  .043(5)  .030(5)  -.002(4)  .008(4)  .007(4)
 C52  .060(7)  .060(6)  .055(7)  -.013(5)  .020(5)  .021(5)
 C53  .059(7)  .078(8)  .072(8)  .006(6)  .006(6)  .030(6)
 C54  .061(8)  .094(9)  .061(8)  -.016(7)  .002(6)  .029(7)
 C55  .058(7)  .104(9)  .039(6)  -.024(7)  .020(5)  .017(6)
 C56  .043(6)  .063(6)  .044(6)  -.007(5)  .004(5)  -.005(5)
 C61  .030(5)  .038(5)  .037(5)  .010(4)  .007(4)  -.001(4)
 C62  .073(7)  .048(6)  .045(6)  .028(5)  .002(5)  -.001(5)
 C63  .099(9)  .068(7)  .038(6)  .015(7)  -.006(6)  -.016(6)
 C64  .090(9)  .046(6)  .071(8)  -.001(6)  .006(7)  -.010(6)
 C65  .049(6)  .050(6)  .069(7)  .019(5)  .018(5)  .008(5)
 C66  .045(6)  .046(5)  .044(6)  .002(4)  .011(4)  -.001(5)
 Cl1  .159(5)  .114(3)  .255(6)  -.024(3)  .030(4)  .035(4)
 Cl2  .211(6)  .122(4)  .203(6)  .019(4)  -.002(5)  .016(4)
 C7  .100(13)  .149(16)  .24(2) -.030(12)  -.045(15)  -.065(15)
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 P1 . 2.345(2) yes
 Rh3 P2 . 2.276(2) yes
 Rh3 C1 . 2.289(8) yes
 Rh3 C2 . 2.241(8) yes
 Rh3 B4 . 2.298(9) yes
 Rh3 B7 . 2.237(9) yes
 Rh3 B8 . 2.250(9) yes
 Rh3 H3 . 1.24 ?
 Br9 B9 . 1.974(9) yes
 Br12 B12 . 1.980(9) yes
 P1 C11 . 1.817(8) ?
 P1 C21 . 1.842(8) ?
 P1 C31 . 1.836(8) ?
 P2 C41 . 1.844(8) ?
 P2 C51 . 1.816(8) ?
 P2 C61 . 1.813(8) ?
 C1 C2 . 1.631(11) yes
 C1 B4 . 1.636(11) ?
 C1 B5 . 1.723(12) ?
 C1 B6 . 1.734(13) ?
 C2 B6 . 1.711(12) ?
 C2 B7 . 1.702(12) ?
 C2 B11 . 1.706(12) ?
 B4 B5 . 1.792(12) ?
 B4 B8 . 1.844(12) ?
 B4 B9 . 1.775(12) ?
 B5 B6 . 1.760(15) ?
 B5 B9 . 1.763(13) ?
 B5 B10 . 1.780(13) ?
 B6 B10 . 1.762(14) ?
 B6 B11 . 1.734(14) ?
 B7 B8 . 1.837(13) ?
 B7 B11 . 1.810(13) ?
 B7 B12 . 1.753(12) ?
 B8 B9 . 1.795(12) ?
 B8 B12 . 1.782(13) ?
 B9 B10 . 1.772(13) ?
 B9 B12 . 1.779(13) ?
 B10 B11 . 1.761(13) ?
 B10 B12 . 1.775(13) ?
 B11 B12 . 1.760(13) ?
 C11 C12 . 1.398(11) ?
 C11 C16 . 1.399(11) ?
 C12 C13 . 1.374(11) ?
 C13 C14 . 1.390(13) ?
 C14 C15 . 1.365(12) ?
 C15 C16 . 1.382(11) ?
 C21 C22 . 1.388(11) ?
 C21 C26 . 1.376(11) ?
 C22 C23 . 1.376(12) ?
 C23 C24 . 1.359(12) ?
 C24 C25 . 1.370(12) ?
 C25 C26 . 1.395(12) ?
 C31 C32 . 1.343(11) ?
 C31 C36 . 1.408(11) ?
 C32 C33 . 1.387(12) ?
 C33 C34 . 1.37(2) ?
 C34 C35 . 1.35(2) ?
 C35 C36 . 1.385(13) ?
 C41 C42 . 1.357(11) ?
 C41 C46 . 1.384(11) ?
 C42 C43 . 1.385(12) ?
 C43 C44 . 1.371(13) ?
 C44 C45 . 1.337(14) ?
 C45 C46 . 1.399(12) ?
 C51 C52 . 1.368(11) ?
 C51 C56 . 1.408(11) ?
 C52 C53 . 1.388(12) ?
 C53 C54 . 1.362(14) ?
 C54 C55 . 1.351(14) ?
 C55 C56 . 1.405(12) ?
 C61 C62 . 1.381(11) ?
 C61 C66 . 1.372(11) ?
 C62 C63 . 1.379(12) ?
 C63 C64 . 1.383(13) ?
 C64 C65 . 1.374(12) ?
 C65 C66 . 1.385(12) ?
 Cl1 C7 . 1.68(2) ?
 Cl2 C7 . 1.73(2) ?