#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:28:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180102 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100085.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_7100085
loop_
_publ_author_name
'Eduardo Molinos'
'Gabriele Kociok-Kohn'
'Andrew S. Weller'
_publ_section_title
;
Polyethyl Substituted Weakly Coordinating Carborane
Anions: A Sequential Dehydrogenative Borylation/Hydrogenation Route
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504630k
_journal_year                    2005
_chemical_formula_moiety         '[(C43 H38 P2 Rh)+(C11 H32 B11)-]'
_chemical_formula_sum            'C54 H70 B11 P2 Rh'
_chemical_formula_weight         1002.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7380(2)
_cell_length_b                   18.0910(2)
_cell_length_c                   18.5710(2)
_cell_measurement_temperature    150(2)
_cell_volume                     5227.88(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.274
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100085
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'
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
Rh Rh 0.276568(14) 0.183944(12) 0.197604(11) 0.02903(7) Uani 1 1 d . . .
P1 P 0.29124(5) 0.16285(4) 0.32525(4) 0.03162(16) Uani 1 1 d . B .
P2 P 0.15809(5) 0.10724(4) 0.13555(4) 0.03159(16) Uani 1 1 d . . .
C2 C 0.2971(2) 0.31347(17) 0.12336(18) 0.0431(7) Uani 1 1 d . . .
H2 H 0.2596 0.3577 0.1038 0.052 Uiso 1 1 calc R . .
C3 C 0.2620(2) 0.23853(17) 0.08703(16) 0.0375(6) Uani 1 1 d . . .
H3 H 0.2038 0.2268 0.0576 0.045 Uiso 1 1 calc R . .
C4 C 0.3308(2) 0.19198(17) 0.10527(16) 0.0383(6) Uani 1 1 d . . .
H4 H 0.3293 0.1413 0.0913 0.046 Uiso 1 1 calc R . .
C5 C 0.4105(2) 0.23622(19) 0.15215(18) 0.0450(7) Uani 1 1 d . . .
H5 H 0.4676 0.2158 0.1564 0.054 Uiso 1 1 calc R . .
C6 C 0.3950(2) 0.24912(18) 0.22781(17) 0.0413(7) Uani 1 1 d . . .
H6 H 0.4269 0.2284 0.2771 0.050 Uiso 1 1 calc R . .
C7 C 0.3265(2) 0.29603(16) 0.21057(17) 0.0397(7) Uani 1 1 d . . .
H7 H 0.3018 0.3144 0.2456 0.048 Uiso 1 1 calc R . .
C8 C 0.3850(2) 0.3129(2) 0.1139(2) 0.0514(8) Uani 1 1 d . . .
H8A H 0.4237 0.3529 0.1433 0.062 Uiso 1 1 calc R . .
H8B H 0.3798 0.3137 0.0591 0.062 Uiso 1 1 calc R . .
C11 C 0.19576(19) 0.18058(16) 0.34854(16) 0.0356(6) Uani 1 1 d . . .
C12 C 0.1409(2) 0.2352(2) 0.3070(2) 0.0528(9) Uani 1 1 d . . .
H12 H 0.1537 0.2617 0.2684 0.063 Uiso 1 1 calc R . .
C13 C 0.0669(3) 0.2522(2) 0.3210(3) 0.0696(11) Uani 1 1 d . . .
H13 H 0.0296 0.2900 0.2919 0.083 Uiso 1 1 calc R . .
C14 C 0.0474(2) 0.2149(2) 0.3760(2) 0.0601(10) Uani 1 1 d . . .
H14 H -0.0036 0.2262 0.3849 0.072 Uiso 1 1 calc R . .
C15 C 0.1018(3) 0.1610(2) 0.4183(2) 0.0604(10) Uani 1 1 d . . .
H15 H 0.0888 0.1355 0.4573 0.072 Uiso 1 1 calc R . .
C16 C 0.1763(2) 0.1432(2) 0.40488(19) 0.0521(8) Uani 1 1 d . . .
H16 H 0.2135 0.1054 0.4344 0.063 Uiso 1 1 calc R . .
C17 C 0.3719(2) 0.22278(16) 0.39401(15) 0.0355(6) Uani 1 1 d . . .
C18 C 0.3490(2) 0.29277(18) 0.41191(18) 0.0432(7) Uani 1 1 d . . .
H18 H 0.2905 0.3077 0.3918 0.052 Uiso 1 1 calc R . .
C19 C 0.4115(3) 0.3405(2) 0.4591(2) 0.0548(9) Uani 1 1 d . . .
H19 H 0.3957 0.3883 0.4703 0.066 Uiso 1 1 calc R . .
C20 C 0.4965(3) 0.3189(2) 0.4896(2) 0.0581(10) Uani 1 1 d . . .
H20 H 0.5390 0.3513 0.5224 0.070 Uiso 1 1 calc R . .
C21 C 0.5196(2) 0.2498(2) 0.4722(2) 0.0565(9) Uani 1 1 d . . .
H21 H 0.5781 0.2350 0.4931 0.068 Uiso 1 1 calc R . .
C22 C 0.4580(2) 0.20187(19) 0.42448(18) 0.0461(7) Uani 1 1 d . . .
H22 H 0.4747 0.1546 0.4126 0.055 Uiso 1 1 calc R . .
C23 C 0.3312(2) 0.06985(16) 0.35647(17) 0.0379(6) Uani 1 1 d . . .
C26 C 0.3975(3) -0.0719(2) 0.3974(3) 0.0702(12) Uani 1 1 d . . .
H26 H 0.4186 -0.1207 0.4112 0.084 Uiso 1 1 calc R A 1
C24 C 0.3427(3) 0.0209(3) 0.3041(3) 0.0426(11) Uani 0.858(7) 1 d P B 1
H24 H 0.3271 0.0359 0.2517 0.051 Uiso 0.858(7) 1 calc PR B 1
C25 C 0.3763(4) -0.0495(3) 0.3253(3) 0.0540(13) Uani 0.858(7) 1 d P B 1
H25 H 0.3840 -0.0815 0.2878 0.065 Uiso 0.858(7) 1 calc PR B 1
C27 C 0.3893(4) -0.0244(3) 0.4546(3) 0.0661(15) Uani 0.858(7) 1 d P B 1
H27 H 0.4049 -0.0409 0.5066 0.079 Uiso 0.858(7) 1 calc PR B 1
C28 C 0.3583(3) 0.0465(2) 0.4344(2) 0.0528(12) Uani 0.858(7) 1 d P B 1
H28 H 0.3552 0.0796 0.4730 0.063 Uiso 0.858(7) 1 calc PR B 1
C24A C 0.379(2) 0.0455(15) 0.3186(17) 0.038(6) Uani 0.142(7) 1 d P B 2
H24A H 0.3913 0.0762 0.2824 0.046 Uiso 0.142(7) 1 calc PR B 2
C25A C 0.409(2) -0.0218(17) 0.3323(19) 0.050(8) Uani 0.142(7) 1 d P B 2
H25A H 0.4391 -0.0413 0.3019 0.060 Uiso 0.142(7) 1 calc PR B 2
C27A C 0.322(2) -0.0516(13) 0.4012(15) 0.064(10) Uani 0.142(7) 1 d P B 2
H27A H 0.2886 -0.0885 0.4139 0.077 Uiso 0.142(7) 1 calc PR B 2
C28A C 0.2878(15) 0.0210(12) 0.3875(12) 0.042(6) Uani 0.142(7) 1 d P B 2
H28A H 0.2390 0.0355 0.3985 0.050 Uiso 0.142(7) 1 calc PR B 2
C29 C 0.05939(18) 0.16194(17) 0.09933(17) 0.0366(6) Uani 1 1 d . . .
C30 C -0.0203(2) 0.1282(2) 0.06789(19) 0.0475(8) Uani 1 1 d . . .
H30 H -0.0244 0.0758 0.0671 0.057 Uiso 1 1 calc R . .
C31 C -0.0941(2) 0.1706(2) 0.0376(2) 0.0565(9) Uani 1 1 d . . .
H31 H -0.1486 0.1472 0.0160 0.068 Uiso 1 1 calc R . .
C32 C -0.0887(2) 0.2466(2) 0.0386(2) 0.0569(9) Uani 1 1 d . . .
H32 H -0.1394 0.2754 0.0172 0.068 Uiso 1 1 calc R . .
C33 C -0.0098(2) 0.2810(2) 0.0708(2) 0.0520(8) Uani 1 1 d . . .
H33 H -0.0063 0.3334 0.0718 0.062 Uiso 1 1 calc R . .
C34 C 0.0644(2) 0.23891(17) 0.10152(19) 0.0433(7) Uani 1 1 d . . .
H34 H 0.1186 0.2626 0.1241 0.052 Uiso 1 1 calc R . .
C35 C 0.16752(19) 0.06757(16) 0.04874(17) 0.0372(6) Uani 1 1 d . . .
C36 C 0.1088(2) 0.08112(19) -0.02544(18) 0.0462(8) Uani 1 1 d . . .
H36 H 0.0602 0.1115 -0.0325 0.055 Uiso 1 1 calc R . .
C37 C 0.1207(3) 0.0505(2) -0.0895(2) 0.0600(10) Uani 1 1 d . . .
H37 H 0.0800 0.0598 -0.1401 0.072 Uiso 1 1 calc R . .
C38 C 0.1911(3) 0.0066(2) -0.0801(2) 0.0609(10) Uani 1 1 d . . .
H38 H 0.1985 -0.0147 -0.1240 0.073 Uiso 1 1 calc R . .
C39 C 0.2512(2) -0.0064(2) -0.0067(2) 0.0534(9) Uani 1 1 d . . .
H39 H 0.3001 -0.0361 -0.0003 0.064 Uiso 1 1 calc R . .
C40 C 0.2402(2) 0.02385(18) 0.05734(19) 0.0434(7) Uani 1 1 d . . .
H40 H 0.2819 0.0151 0.1076 0.052 Uiso 1 1 calc R . .
C41 C 0.12806(18) 0.02901(16) 0.18253(17) 0.0374(6) Uani 1 1 d . . .
C42 C 0.0890(2) 0.04371(19) 0.23542(18) 0.0471(8) Uani 1 1 d . . .
H42 H 0.0733 0.0929 0.2422 0.056 Uiso 1 1 calc R . .
C43 C 0.0728(3) -0.0133(2) 0.2785(2) 0.0593(10) Uani 1 1 d . . .
H43 H 0.0471 -0.0028 0.3152 0.071 Uiso 1 1 calc R . .
C44 C 0.0940(3) -0.0851(2) 0.2680(2) 0.0656(11) Uani 1 1 d . . .
H44 H 0.0843 -0.1238 0.2984 0.079 Uiso 1 1 calc R . .
C45 C 0.1286(3) -0.1003(2) 0.2142(3) 0.0728(13) Uani 1 1 d . . .
H45 H 0.1409 -0.1501 0.2057 0.087 Uiso 1 1 calc R . .
C46 C 0.1463(2) -0.04396(19) 0.1711(2) 0.0565(9) Uani 1 1 d . . .
H46 H 0.1709 -0.0555 0.1338 0.068 Uiso 1 1 calc R . .
C1 C 0.6420(4) 0.0569(3) 0.3413(3) 0.0862(15) Uani 1 1 d . . .
H1A H 0.6039 0.0277 0.3712 0.103 Uiso 1 1 calc R . .
B2 B 0.5990(3) 0.0668(3) 0.2409(3) 0.0706(13) Uani 1 1 d . E .
B3 B 0.6875(3) 0.0090(2) 0.2861(3) 0.0576(11) Uani 1 1 d . . .
H3A H 0.6813 -0.0524 0.2782 0.069 Uiso 1 1 calc R . .
B4 B 0.7536(4) 0.0487(3) 0.3761(3) 0.0627(12) Uani 1 1 d . E .
B5 B 0.7065(3) 0.1315(3) 0.3852(3) 0.0623(12) Uani 1 1 d . E .
H5A H 0.7133 0.1519 0.4442 0.075 Uiso 1 1 calc R . .
B6 B 0.6138(3) 0.1413(3) 0.3023(3) 0.0675(13) Uani 1 1 d . E .
H6A H 0.5560 0.1699 0.3058 0.081 Uiso 1 1 calc R . .
B7 B 0.6882(3) 0.0683(2) 0.2106(2) 0.0485(9) Uani 1 1 d . . .
H7A H 0.6832 0.0468 0.1526 0.058 Uiso 1 1 calc R . .
B8 B 0.7842(3) 0.0564(2) 0.2935(2) 0.0494(9) Uani 1 1 d . . .
B9 B 0.7919(3) 0.1354(3) 0.3537(2) 0.0572(11) Uani 1 1 d . E .
H9A H 0.8556 0.1593 0.3906 0.069 Uiso 1 1 calc R . .
B10 B 0.7023(4) 0.1934(3) 0.3098(3) 0.0664(13) Uani 1 1 d . . .
B11 B 0.6391(3) 0.1509(3) 0.2216(3) 0.0614(12) Uani 1 1 d . E .
H11A H 0.6003 0.1850 0.1703 0.074 Uiso 1 1 calc R . .
B12 B 0.7522(3) 0.1465(2) 0.2515(2) 0.0488(9) Uani 1 1 d . E .
C51 C 0.5025(3) 0.0379(4) 0.1896(4) 0.108(2) Uani 1 1 d . . .
H51A H 0.4649 0.0498 0.2185 0.130 Uiso 1 1 calc R C 1
H51B H 0.4815 0.0670 0.1411 0.130 Uiso 1 1 calc R C 1
C53 C 0.8048(4) 0.0012(3) 0.4495(3) 0.0953(17) Uani 1 1 d . . .
H53A H 0.7656 -0.0101 0.4770 0.114 Uiso 1 1 calc R D 1
H53B H 0.8199 -0.0464 0.4315 0.114 Uiso 1 1 calc R D 1
C55 C 0.8671(2) 0.0136(2) 0.2934(2) 0.0582(9) Uani 1 1 d . . .
H55A H 0.8851 0.0357 0.2530 0.070 Uiso 1 1 calc R . .
H55B H 0.9142 0.0219 0.3440 0.070 Uiso 1 1 calc R . .
C56 C 0.8564(3) -0.0698(2) 0.2791(3) 0.0716(12) Uani 1 1 d . . .
H56A H 0.9107 -0.0910 0.2802 0.107 Uiso 1 1 calc R . .
H56B H 0.8113 -0.0790 0.2283 0.107 Uiso 1 1 calc R . .
H56C H 0.8402 -0.0928 0.3195 0.107 Uiso 1 1 calc R . .
C52 C 0.4916(9) -0.0334(8) 0.1705(13) 0.137(7) Uani 0.576(15) 1 d P E 1
H52A H 0.4310 -0.0428 0.1395 0.206 Uiso 0.576(15) 1 calc PR E 1
H52B H 0.5092 -0.0636 0.2176 0.206 Uiso 0.576(15) 1 calc PR E 1
H52C H 0.5267 -0.0464 0.1402 0.206 Uiso 0.576(15) 1 calc PR E 1
C54 C 0.8886(7) 0.0349(6) 0.5094(6) 0.089(3) Uiso 0.576(15) 1 d P E 1
H54A H 0.9151 -0.0007 0.5512 0.133 Uiso 0.576(15) 1 calc PR E 1
H54B H 0.8747 0.0804 0.5310 0.133 Uiso 0.576(15) 1 calc PR E 1
H54C H 0.9288 0.0463 0.4837 0.133 Uiso 0.576(15) 1 calc PR E 1
C57 C 0.6909(18) 0.2805(9) 0.3115(14) 0.180(11) Uani 0.576(15) 1 d P E 1
H57A H 0.7409 0.3036 0.3039 0.216 Uiso 0.576(15) 1 calc PR E 1
H57B H 0.6393 0.2940 0.2661 0.216 Uiso 0.576(15) 1 calc PR E 1
C58 C 0.6833(12) 0.3117(7) 0.3737(9) 0.112(5) Uani 0.576(15) 1 d P E 1
H58A H 0.6702 0.3644 0.3637 0.168 Uiso 0.576(15) 1 calc PR E 1
H58B H 0.7373 0.3060 0.4182 0.168 Uiso 0.576(15) 1 calc PR E 1
H58C H 0.6367 0.2876 0.3849 0.168 Uiso 0.576(15) 1 calc PR E 1
C52A C 0.4945(10) -0.0068(10) 0.1218(11) 0.089(5) Uani 0.424(15) 1 d P E 2
H52D H 0.4344 -0.0214 0.0952 0.134 Uiso 0.424(15) 1 calc PR E 2
H52E H 0.5304 -0.0511 0.1382 0.134 Uiso 0.424(15) 1 calc PR E 2
H52F H 0.5135 0.0222 0.0864 0.134 Uiso 0.424(15) 1 calc PR E 2
C54A C 0.8404(12) 0.0519(8) 0.5205(9) 0.107(5) Uiso 0.424(15) 1 d P E 2
H54D H 0.8717 0.0222 0.5664 0.160 Uiso 0.424(15) 1 calc PR E 2
H54E H 0.7927 0.0775 0.5285 0.160 Uiso 0.424(15) 1 calc PR E 2
H54F H 0.8793 0.0883 0.5120 0.160 Uiso 0.424(15) 1 calc PR E 2
C57A C 0.7170(7) 0.2811(9) 0.3285(10) 0.054(4) Uani 0.424(15) 1 d P E 2
H57C H 0.7674 0.2882 0.3770 0.065 Uiso 0.424(15) 1 calc PR E 2
H57D H 0.7293 0.3059 0.2861 0.065 Uiso 0.424(15) 1 calc PR E 2
C58A C 0.6359(11) 0.3175(8) 0.3371(11) 0.078(5) Uani 0.424(15) 1 d P E 2
H58D H 0.6471 0.3700 0.3494 0.117 Uiso 0.424(15) 1 calc PR E 2
H58E H 0.6236 0.2929 0.3788 0.117 Uiso 0.424(15) 1 calc PR E 2
H58F H 0.5865 0.3122 0.2884 0.117 Uiso 0.424(15) 1 calc PR E 2
C59 C 0.8049(3) 0.1910(2) 0.2088(2) 0.0586(9) Uani 1 1 d . . .
H59A H 0.8404 0.2291 0.2447 0.070 Uiso 1 1 calc R E .
H59B H 0.8446 0.1562 0.1977 0.070 Uiso 1 1 calc R . .
C60 C 0.7502(3) 0.2287(3) 0.1334(3) 0.0830(14) Uani 1 1 d . E .
H60A H 0.7876 0.2544 0.1115 0.125 Uiso 1 1 calc R . .
H60B H 0.7117 0.2645 0.1437 0.125 Uiso 1 1 calc R . .
H60C H 0.7160 0.1915 0.0966 0.125 Uiso 1 1 calc R . .
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
Rh C7 2.173(3) . ?
Rh C6 2.194(3) . ?
Rh C3 2.210(3) . ?
Rh C4 2.221(3) . ?
Rh P1 2.3229(7) . ?
Rh P2 2.3458(8) . ?
P1 C23 1.824(3) . ?
P1 C11 1.831(3) . ?
P1 C17 1.833(3) . ?
P2 C35 1.824(3) . ?
P2 C41 1.827(3) . ?
P2 C29 1.828(3) . ?
C2 C3 1.532(4) . ?
C2 C7 1.542(4) . ?
C2 C8 1.544(5) . ?
C3 C4 1.365(4) . ?
C4 C5 1.523(4) . ?
C5 C6 1.537(4) . ?
C5 C8 1.545(5) . ?
C6 C7 1.366(4) . ?
C11 C12 1.377(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.390(5) . ?
C13 C14 1.360(6) . ?
C14 C15 1.368(6) . ?
C15 C16 1.397(5) . ?
C17 C22 1.393(4) . ?
C17 C18 1.398(4) . ?
C18 C19 1.390(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.380(6) . ?
C21 C22 1.388(5) . ?
C23 C24A 1.32(3) . ?
C23 C24 1.379(6) . ?
C23 C28A 1.40(2) . ?
C23 C28 1.412(5) . ?
C26 C25 1.317(7) . ?
C26 C27A 1.35(3) . ?
C26 C27 1.413(6) . ?
C26 C25A 1.58(3) . ?
C24 C25 1.390(8) . ?
C27 C28 1.382(6) . ?
C24A C25A 1.31(4) . ?
C27A C28A 1.42(4) . ?
C29 C30 1.386(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.385(5) . ?
C31 C32 1.377(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.387(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.409(4) . ?
C36 C37 1.392(5) . ?
C37 C38 1.378(6) . ?
C38 C39 1.383(5) . ?
C39 C40 1.382(4) . ?
C41 C46 1.389(5) . ?
C41 C42 1.391(4) . ?
C42 C43 1.392(5) . ?
C43 C44 1.379(6) . ?
C44 C45 1.354(6) . ?
C45 C46 1.394(5) . ?
C1 B6 1.681(7) . ?
C1 B3 1.722(6) . ?
C1 B5 1.732(7) . ?
C1 B2 1.743(7) . ?
C1 B4 1.744(8) . ?
B2 C51 1.630(7) . ?
B2 B6 1.723(8) . ?
B2 B11 1.753(8) . ?
B2 B3 1.754(7) . ?
B2 B7 1.779(6) . ?
B3 B7 1.768(6) . ?
B3 B4 1.782(6) . ?
B3 B8 1.790(6) . ?
B4 C53 1.572(7) . ?
B4 B5 1.730(7) . ?
B4 B8 1.791(6) . ?
B4 B9 1.800(7) . ?
B5 B9 1.735(6) . ?
B5 B6 1.746(7) . ?
B5 B10 1.776(6) . ?
B6 B11 1.709(6) . ?
B6 B10 1.718(8) . ?
B7 B11 1.752(6) . ?
B7 B12 1.769(6) . ?
B7 B8 1.782(6) . ?
B8 C55 1.589(6) . ?
B8 B9 1.791(6) . ?
B8 B12 1.802(6) . ?
B9 B10 1.764(7) . ?
B9 B12 1.776(6) . ?
B10 C57 1.588(16) . ?
B10 C57A 1.623(16) . ?
B10 B11 1.766(7) . ?
B10 B12 1.804(6) . ?
B11 B12 1.767(6) . ?
B12 C59 1.605(5) . ?
C51 C52 1.333(14) . ?
C51 C52A 1.461(17) . ?
C53 C54A 1.534(15) . ?
C53 C54 1.558(11) . ?
C55 C56 1.533(5) . ?
C57 C58 1.33(2) . ?
C57A C58A 1.57(2) . ?
C59 C60 1.522(6) . ?
