#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060394.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_4060394
loop_
_publ_author_name
'Hodson, Bruce E.'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
  Synthesis of the 13-Vertex Rhodacarborane Anion [4-(1,2:5,6-η-cod)-
  closo-4,1,6-RhC₂B₁₀H₁₂]⁻ and its Reactions with Electrophiles
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049102e
_journal_year                    2005
_chemical_formula_sum            'C49.5 H58 B10 N P2 Rh'
_chemical_formula_weight         939.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.431(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.741(3)
_cell_length_b                   10.3844(10)
_cell_length_c                   28.915(2)
_cell_measurement_temperature    110(2)
_cell_volume                     9347.8(14)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.336
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C49.50 H58 B10 N P2 Rh'
_cod_database_code               4060394
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10135(10) 0.2242(3) -0.00419(13) 0.0258(6) Uani 1 1 d . . .
H1 H 0.0756(13) 0.276(3) -0.0123(16) 0.064(11) Uiso 1 1 d . . .
B2 B 0.14037(11) 0.2224(3) 0.06212(15) 0.0247(7) Uani 1 1 d . . .
H2 H 0.1410(9) 0.281(2) 0.0928(11) 0.018(7) Uiso 1 1 d . . .
B3 B 0.09861(11) 0.1494(3) -0.05257(14) 0.0250(7) Uani 1 1 d . . .
H3 H 0.0686(9) 0.161(3) -0.1006(12) 0.027(7) Uiso 1 1 d . . .
Rh4 Rh 0.157747(7) 0.293391(18) 0.004827(8) 0.01670(7) Uani 1 1 d . . .
C41 C 0.14544(10) 0.4895(2) 0.02102(12) 0.0276(6) Uani 1 1 d . . .
H41A H 0.1331 0.4920 0.0424 0.033 Uiso 1 1 calc R . .
C42 C 0.19009(10) 0.4695(2) 0.05764(12) 0.0252(6) Uani 1 1 d . . .
H42A H 0.2036 0.4595 0.1003 0.030 Uiso 1 1 calc R . .
C43 C 0.21922(10) 0.5298(3) 0.04737(13) 0.0338(7) Uani 1 1 d . . .
H43A H 0.2473 0.5482 0.0860 0.041 Uiso 1 1 calc R . .
H43B H 0.2067 0.6128 0.0265 0.041 Uiso 1 1 calc R . .
C44 C 0.22627(11) 0.4440(3) 0.01109(14) 0.0352(7) Uani 1 1 d . . .
H44A H 0.2306 0.4995 -0.0127 0.042 Uiso 1 1 calc R . .
H44B H 0.2529 0.3934 0.0384 0.042 Uiso 1 1 calc R . .
C45 C 0.18964(11) 0.3525(3) -0.02972(13) 0.0320(7) Uani 1 1 d . . .
H45A H 0.1972 0.2800 -0.0445 0.038 Uiso 1 1 calc R . .
C46 C 0.14548(10) 0.3894(3) -0.06922(12) 0.0282(6) Uani 1 1 d . . .
H46A H 0.1278 0.3385 -0.1067 0.034 Uiso 1 1 calc R . .
C47 C 0.13150(11) 0.5291(3) -0.07598(13) 0.0374(8) Uani 1 1 d . . .
H47A H 0.1062 0.5446 -0.1176 0.045 Uiso 1 1 calc R . .
H47B H 0.1549 0.5858 -0.0669 0.045 Uiso 1 1 calc R . .
C48 C 0.12021(11) 0.5650(3) -0.03599(14) 0.0345(7) Uani 1 1 d . . .
H48A H 0.1258 0.6580 -0.0267 0.041 Uiso 1 1 calc R . .
H48B H 0.0892 0.5499 -0.0575 0.041 Uiso 1 1 calc R . .
B5 B 0.10243(11) 0.0595(3) 0.01018(14) 0.0244(7) Uani 1 1 d . . .
H5 H 0.0730(11) 0.028(3) 0.0035(13) 0.044(9) Uiso 1 1 d . . .
C6 C 0.18809(9) 0.1587(3) 0.08791(11) 0.0211(6) Uani 1 1 d . . .
H6 H 0.2082(9) 0.196(2) 0.1239(13) 0.021(7) Uiso 1 1 d . . .
B7 B 0.15015(10) 0.0998(3) -0.03475(13) 0.0208(6) Uani 1 1 d . . .
H7 H 0.1500(9) 0.096(3) -0.0718(12) 0.026(7) Uiso 1 1 d . . .
B8 B 0.11661(10) -0.0139(3) -0.03477(13) 0.0207(6) Uani 1 1 d . . .
H8 H 0.0947(9) -0.076(3) -0.0708(12) 0.027(8) Uiso 1 1 d . . .
B9 B 0.15521(10) 0.0559(3) 0.08848(14) 0.0218(6) Uani 1 1 d . . .
H9 H 0.1581(9) 0.042(3) 0.1292(12) 0.031(8) Uiso 1 1 d . . .
B10 B 0.19878(10) 0.1145(3) 0.04143(13) 0.0184(6) Uani 1 1 d . . .
H10 H 0.2322(9) 0.125(2) 0.0564(11) 0.025(7) Uiso 1 1 d . . .
B11 B 0.14268(10) -0.0646(3) 0.03833(13) 0.0210(6) Uani 1 1 d . . .
H11 H 0.1368(9) -0.159(3) 0.0478(11) 0.025(7) Uiso 1 1 d . . .
B12 B 0.19541(10) 0.0012(3) 0.08540(13) 0.0199(6) Uani 1 1 d . . .
H12 H 0.2247(9) -0.041(3) 0.1265(12) 0.025(7) Uiso 1 1 d . . .
B13 B 0.17262(10) -0.0372(3) 0.01163(13) 0.0202(6) Uani 1 1 d . . .
H13 H 0.1859(8) -0.113(2) 0.0044(10) 0.015(6) Uiso 1 1 d . . .
N1 N 0.13864(7) 0.57080(18) 0.70522(9) 0.0161(4) Uani 1 1 d . . .
P1 P 0.14382(2) 0.43360(6) 0.68570(3) 0.01454(14) Uani 1 1 d . . .
C11 C 0.19287(8) 0.4363(2) 0.69468(10) 0.0154(5) Uani 1 1 d . . .
C12 C 0.22233(9) 0.5361(3) 0.72551(11) 0.0237(6) Uani 1 1 d . . .
H12A H 0.2157 0.6067 0.7395 0.028 Uiso 1 1 calc R . .
C13 C 0.26138(10) 0.5321(3) 0.73574(13) 0.0312(7) Uani 1 1 d . . .
H13A H 0.2816 0.5997 0.7571 0.037 Uiso 1 1 calc R . .
C14 C 0.27103(9) 0.4297(3) 0.71495(12) 0.0260(6) Uani 1 1 d . . .
H14A H 0.2980 0.4265 0.7228 0.031 Uiso 1 1 calc R . .
C15 C 0.24140(9) 0.3323(3) 0.68287(12) 0.0247(6) Uani 1 1 d . . .
H15A H 0.2478 0.2637 0.6677 0.030 Uiso 1 1 calc R . .
C16 C 0.20240(8) 0.3344(2) 0.67275(11) 0.0192(5) Uani 1 1 d . . .
H16A H 0.1822 0.2670 0.6510 0.023 Uiso 1 1 calc R . .
C21 C 0.10019(8) 0.3973(2) 0.60915(10) 0.0155(5) Uani 1 1 d . . .
C22 C 0.09151(9) 0.2726(2) 0.58641(11) 0.0223(6) Uani 1 1 d . . .
H22A H 0.1078 0.2021 0.6118 0.027 Uiso 1 1 calc R . .
C23 C 0.05895(10) 0.2517(3) 0.52661(13) 0.0314(7) Uani 1 1 d . . .
H23A H 0.0525 0.1666 0.5113 0.038 Uiso 1 1 calc R . .
C24 C 0.03587(9) 0.3544(3) 0.48937(12) 0.0320(7) Uani 1 1 d . . .
H24A H 0.0137 0.3398 0.4485 0.038 Uiso 1 1 calc R . .
C25 C 0.04495(9) 0.4786(3) 0.51159(12) 0.0264(6) Uani 1 1 d . . .
H25A H 0.0293 0.5491 0.4858 0.032 Uiso 1 1 calc R . .
C26 C 0.07685(8) 0.5004(2) 0.57142(11) 0.0202(5) Uani 1 1 d . . .
H26A H 0.0828 0.5856 0.5866 0.024 Uiso 1 1 calc R . .
C31 C 0.14970(9) 0.3035(2) 0.73207(11) 0.0183(5) Uani 1 1 d . . .
C32 C 0.11712(9) 0.2164(2) 0.71524(13) 0.0243(6) Uani 1 1 d . . .
H32A H 0.0906 0.2186 0.6764 0.029 Uiso 1 1 calc R . .
C33 C 0.12398(10) 0.1258(3) 0.75614(14) 0.0315(7) Uani 1 1 d . . .
H33A H 0.1021 0.0654 0.7448 0.038 Uiso 1 1 calc R . .
C34 C 0.16231(11) 0.1237(3) 0.81281(13) 0.0344(7) Uani 1 1 d . . .
H34A H 0.1664 0.0628 0.8404 0.041 Uiso 1 1 calc R . .
C35 C 0.19491(11) 0.2099(3) 0.82984(13) 0.0317(7) Uani 1 1 d . . .
H35A H 0.2213 0.2078 0.8689 0.038 Uiso 1 1 calc R . .
C36 C 0.18871(10) 0.2986(2) 0.78961(11) 0.0246(6) Uani 1 1 d . . .
H36A H 0.2111 0.3570 0.8010 0.030 Uiso 1 1 calc R . .
P2 P 0.10958(2) 0.62431(6) 0.72137(3) 0.01419(14) Uani 1 1 d . . .
C51 C 0.07364(8) 0.5059(2) 0.71539(11) 0.0172(5) Uani 1 1 d . . .
C52 C 0.08423(9) 0.4417(2) 0.76542(11) 0.0215(6) Uani 1 1 d . . .
H52A H 0.1093 0.4649 0.8036 0.026 Uiso 1 1 calc R . .
C53 C 0.05776(10) 0.3441(3) 0.75882(12) 0.0275(6) Uani 1 1 d . . .
H53A H 0.0651 0.2994 0.7927 0.033 Uiso 1 1 calc R . .
C54 C 0.02103(10) 0.3111(3) 0.70393(13) 0.0281(6) Uani 1 1 d . . .
H54A H 0.0030 0.2448 0.7002 0.034 Uiso 1 1 calc R . .
C55 C 0.01004(9) 0.3744(3) 0.65364(12) 0.0291(6) Uani 1 1 d . . .
H55A H -0.0154 0.3517 0.6157 0.035 Uiso 1 1 calc R . .
C56 C 0.03670(9) 0.4711(3) 0.65968(11) 0.0227(6) Uani 1 1 d . . .
H56A H 0.0297 0.5137 0.6256 0.027 Uiso 1 1 calc R . .
C61 C 0.07703(8) 0.7564(2) 0.67326(11) 0.0169(5) Uani 1 1 d . . .
C62 C 0.09063(9) 0.8248(2) 0.64559(11) 0.0208(6) Uani 1 1 d . . .
H62A H 0.1160 0.7994 0.6514 0.025 Uiso 1 1 calc R . .
C63 C 0.06709(10) 0.9295(3) 0.60987(12) 0.0275(6) Uani 1 1 d . . .
H63A H 0.0762 0.9755 0.5910 0.033 Uiso 1 1 calc R . .
C64 C 0.02996(9) 0.9672(3) 0.60154(12) 0.0288(6) Uani 1 1 d . . .
H64A H 0.0138 1.0388 0.5770 0.035 Uiso 1 1 calc R . .
C65 C 0.01668(9) 0.9000(3) 0.62913(12) 0.0268(6) Uani 1 1 d . . .
H65A H -0.0086 0.9260 0.6235 0.032 Uiso 1 1 calc R . .
C66 C 0.04001(9) 0.7953(2) 0.66489(11) 0.0216(6) Uani 1 1 d . . .
H66A H 0.0308 0.7499 0.6837 0.026 Uiso 1 1 calc R . .
C71 C 0.14336(8) 0.6853(2) 0.79602(11) 0.0151(5) Uani 1 1 d . . .
C72 C 0.12729(9) 0.7729(2) 0.81452(11) 0.0181(5) Uani 1 1 d . . .
H72A H 0.0985 0.8027 0.7876 0.022 Uiso 1 1 calc R . .
C73 C 0.15366(9) 0.8166(2) 0.87288(11) 0.0206(6) Uani 1 1 d . . .
H73A H 0.1428 0.8758 0.8857 0.025 Uiso 1 1 calc R . .
C74 C 0.19561(9) 0.7739(2) 0.91196(11) 0.0221(6) Uani 1 1 d . . .
H74A H 0.2136 0.8047 0.9515 0.027 Uiso 1 1 calc R . .
C75 C 0.21174(9) 0.6858(3) 0.89375(12) 0.0254(6) Uani 1 1 d . . .
H75A H 0.2405 0.6558 0.9208 0.031 Uiso 1 1 calc R . .
C76 C 0.18544(8) 0.6421(3) 0.83550(11) 0.0213(6) Uani 1 1 d . . .
H76A H 0.1964 0.5825 0.8228 0.026 Uiso 1 1 calc R . .
C101 C 0.98170(10) 0.6389(3) 0.72095(15) 0.0431(8) Uani 1 1 d . . .
H101 H 0.9693 0.5601 0.7003 0.052 Uiso 1 1 calc R . .
C102 C 0.96345(13) 0.7551(4) 0.6933(2) 0.0541(11) Uani 1 1 d . . .
H10A H 0.9378 0.7545 0.6536 0.065 Uiso 1 1 calc R A 1
C103 C 0.98047(13) 0.8696(3) 0.7201(3) 0.087(2) Uani 0.50 1 d P . 1
C104 C 0.9637(2) 1.0035(6) 0.7096(3) 0.0453(17) Uani 0.50 1 d P B 1
H10B H 0.9878 1.0640 0.7323 0.068 Uiso 0.50 1 calc PR B 1
H10C H 0.9459 1.0108 0.7223 0.068 Uiso 0.50 1 calc PR B 1
H10D H 0.9463 1.0238 0.6675 0.068 Uiso 0.50 1 calc PR B 1
C113 C 0.98047(13) 0.8696(3) 0.7201(3) 0.087(2) Uani 0.50 1 d P . 2
H11A H 0.9670 0.9481 0.6999 0.104 Uiso 0.50 1 calc PR . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B3 1.543(4) . ?
C1 B2 1.544(4) . ?
C1 B5 1.754(4) . ?
C1 Rh4 2.209(3) . ?
B2 C6 1.683(4) . ?
B2 B9 1.833(4) . ?
B2 B5 2.139(5) . ?
B2 Rh4 2.278(3) . ?
B3 B8 1.787(4) . ?
B3 B7 1.848(5) . ?
B3 B5 1.961(4) . ?
B3 Rh4 2.380(3) . ?
Rh4 C46 2.126(3) . ?
Rh4 C45 2.135(3) . ?
Rh4 C42 2.211(3) . ?
Rh4 C41 2.212(3) . ?
Rh4 B7 2.239(3) . ?
Rh4 B10 2.255(3) . ?
Rh4 C6 2.363(3) . ?
C41 C42 1.406(4) . ?
C41 C48 1.511(4) . ?
C42 C43 1.499(4) . ?
C43 C44 1.529(4) . ?
C44 C45 1.510(4) . ?
C45 C46 1.428(4) . ?
C46 C47 1.522(4) . ?
C47 C48 1.524(4) . ?
B5 B11 1.806(4) . ?
B5 B8 1.870(4) . ?
B5 B9 1.904(5) . ?
C6 B12 1.670(4) . ?
C6 B9 1.695(4) . ?
C6 B10 1.705(4) . ?
B7 B13 1.769(4) . ?
B7 B8 1.780(4) . ?
B7 B10 1.822(4) . ?
B8 B11 1.760(4) . ?
B8 B13 1.761(4) . ?
B9 B11 1.737(4) . ?
B9 B12 1.749(4) . ?
B10 B13 1.786(4) . ?
B10 B12 1.797(4) . ?
B11 B12 1.779(4) . ?
B11 B13 1.798(4) . ?
B12 B13 1.768(4) . ?
N1 P2 1.591(2) . ?
N1 P1 1.592(2) . ?
P1 C11 1.800(3) . ?
P1 C21 1.810(2) . ?
P1 C31 1.814(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.388(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.387(4) . ?
C21 C26 1.392(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.388(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.403(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.379(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.381(4) . ?
P2 C61 1.803(3) . ?
P2 C71 1.806(2) . ?
P2 C51 1.810(3) . ?
C51 C56 1.393(3) . ?
C51 C52 1.399(3) . ?
C52 C53 1.386(4) . ?
C53 C54 1.374(4) . ?
C54 C55 1.396(4) . ?
C55 C56 1.390(4) . ?
C61 C66 1.394(4) . ?
C61 C62 1.405(3) . ?
C62 C63 1.386(4) . ?
C63 C64 1.396(4) . ?
C64 C65 1.387(4) . ?
C65 C66 1.386(4) . ?
C71 C76 1.389(4) . ?
C71 C72 1.395(3) . ?
C72 C73 1.398(3) . ?
C73 C74 1.382(4) . ?
C74 C75 1.394(4) . ?
C75 C76 1.395(3) . ?
C101 C102 1.378(5) . ?
C101 C101 1.379(7) 2_756 ?
C102 C103 1.350(6) . ?
C103 C103 1.437(11) 2_756 ?
C103 C104 1.490(7) . ?
