#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061718.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_4061718
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050573q
_journal_year                    2005
_chemical_formula_sum            'C47 H35 D6 F3 N2 O3 P Rh'
_chemical_formula_weight         878.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.404(2)
_cell_angle_beta                 83.216(2)
_cell_angle_gamma                81.008(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4633(4)
_cell_length_b                   14.5730(6)
_cell_length_c                   14.9666(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2022.32(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.443
_cod_database_code               4061718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Rh1 Rh 0.216037(13) 0.730987(9) 0.725588(8) 0.01621(5) Uani 1 1 d . . .
P1 P 0.04469(5) 0.86891(3) 0.74007(3) 0.01757(9) Uani 1 1 d . . .
N1 N 0.07093(16) 0.57695(10) 0.65058(10) 0.0188(3) Uani 1 1 d . . .
N2 N 0.08042(15) 0.66064(10) 0.91526(10) 0.0191(3) Uani 1 1 d . . .
O1 O 0.43360(14) 0.65326(10) 0.88933(9) 0.0290(3) Uani 1 1 d . . .
O2 O 0.41153(17) 0.80465(12) 0.92020(10) 0.0376(4) Uani 1 1 d . . .
O3 O 0.47566(15) 0.51885(11) 0.81770(11) 0.0360(4) Uani 1 1 d . . .
F1 F 0.39400(13) 0.81859(10) 0.57807(8) 0.0374(3) Uani 1 1 d . . .
F2 F 0.18111(12) 0.81510(8) 0.54486(7) 0.0282(2) Uani 1 1 d . . .
F3 F 0.33587(14) 0.69095(9) 0.54184(8) 0.0352(3) Uani 1 1 d . . .
C1 C 0.28394(19) 0.76647(13) 0.59346(12) 0.0218(4) Uani 1 1 d . . .
C2 C 0.41557(19) 0.75907(14) 0.76587(12) 0.0227(4) Uani 1 1 d . . .
H2 H 0.4032 0.8157 0.7307 0.027 Uiso 1 1 calc R . .
C3 C 0.43512(18) 0.66718(13) 0.73352(13) 0.0227(4) Uani 1 1 d . . .
H3 H 0.4380 0.6514 0.6726 0.027 Uiso 1 1 calc R . .
C4 C 0.44988(19) 0.60183(15) 0.81163(14) 0.0282(4) Uani 1 1 d . . .
C5 C 0.4183(2) 0.74894(15) 0.86424(13) 0.0281(4) Uani 1 1 d . . .
C11 C 0.11511(18) 0.63934(12) 0.67595(11) 0.0186(3) Uani 1 1 d . . .
C12 C 0.05471(19) 0.49087(12) 0.61922(11) 0.0188(3) Uani 1 1 d D . .
C13 C -0.0829(2) 0.46707(13) 0.62115(11) 0.0212(4) Uani 1 1 d D . .
C14 C -0.0922(2) 0.38015(13) 0.59031(13) 0.0265(4) Uani 1 1 d D . .
H14 H -0.1842 0.3618 0.5899 0.032 Uiso 1 1 calc R . .
C15 C 0.0297(2) 0.32013(14) 0.56038(13) 0.0296(4) Uani 1 1 d D . .
H15 H 0.0211 0.2611 0.5399 0.035 Uiso 1 1 calc R . .
C16 C 0.1649(2) 0.34604(14) 0.56024(13) 0.0279(4) Uani 1 1 d D . .
H16 H 0.2481 0.3039 0.5401 0.034 Uiso 1 1 calc R . .
C17 C 0.1809(2) 0.43191(13) 0.58880(12) 0.0222(4) Uani 1 1 d D . .
C18 C -0.2155(2) 0.53141(14) 0.65599(13) 0.0256(4) Uani 1 1 d . . .
H18A H -0.3004 0.5124 0.6351 0.031 Uiso 1 1 calc R . .
H18B H -0.2071 0.5952 0.6336 0.031 Uiso 1 1 calc R . .
H18C H -0.2253 0.5285 0.7220 0.031 Uiso 1 1 calc R . .
C19 C 0.3268(2) 0.46160(14) 0.58674(14) 0.0277(4) Uani 1 1 d . . .
H19A H 0.4008 0.4131 0.5604 0.033 Uiso 1 1 calc R . .
H19B H 0.3454 0.4713 0.6482 0.033 Uiso 1 1 calc R . .
H19C H 0.3292 0.5197 0.5503 0.033 Uiso 1 1 calc R . .
C21 C 0.13806(18) 0.68699(12) 0.84840(12) 0.0182(3) Uani 1 1 d . . .
C22 C -0.00345(19) 0.63432(12) 0.99353(12) 0.0189(3) Uani 1 1 d D . .
C23 C 0.0511(2) 0.63444(13) 1.07621(12) 0.0236(4) Uani 1 1 d D . .
C24 C -0.0367(2) 0.60903(14) 1.15238(13) 0.0289(4) Uani 1 1 d D . .
H24 H -0.0044 0.6088 1.2101 0.035 Uiso 1 1 calc R . .
C25 C -0.1701(2) 0.58421(15) 1.14511(14) 0.0311(4) Uani 1 1 d D . .
H25 H -0.2279 0.5668 1.1978 0.037 Uiso 1 1 calc R . .
C26 C -0.2202(2) 0.58454(14) 1.06171(13) 0.0274(4) Uani 1 1 d D . .
H26 H -0.3118 0.5671 1.0579 0.033 Uiso 1 1 calc R . .
C27 C -0.13804(19) 0.61016(12) 0.98365(12) 0.0207(4) Uani 1 1 d D . .
C28 C 0.1972(2) 0.65950(17) 1.08254(14) 0.0336(5) Uani 1 1 d . . .
H28A H 0.2703 0.6161 1.0484 0.040 Uiso 1 1 calc R . .
H28B H 0.2158 0.6558 1.1458 0.040 Uiso 1 1 calc R . .
H28C H 0.2009 0.7230 1.0576 0.040 Uiso 1 1 calc R . .
C29 C -0.1918(2) 0.61297(14) 0.89286(13) 0.0266(4) Uani 1 1 d . . .
H29A H -0.2751 0.5799 0.8972 0.032 Uiso 1 1 calc R . .
H29B H -0.1152 0.5830 0.8496 0.032 Uiso 1 1 calc R . .
H29C H -0.2201 0.6778 0.8726 0.032 Uiso 1 1 calc R . .
C31 C -0.09200(18) 0.87982(12) 0.66230(11) 0.0179(3) Uani 1 1 d D . .
C32 C -0.1135(2) 0.95412(13) 0.59979(12) 0.0219(4) Uani 1 1 d D . .
H32 H -0.0562 1.0025 0.5970 0.026 Uiso 1 1 calc R . .
C33 C -0.2185(2) 0.95788(13) 0.54144(12) 0.0245(4) Uani 1 1 d D . .
H33 H -0.2309 1.0080 0.4980 0.029 Uiso 1 1 calc R . .
C34 C -0.3052(2) 0.88877(13) 0.54635(12) 0.0231(4) Uani 1 1 d D . .
H34 H -0.3789 0.8926 0.5077 0.028 Uiso 1 1 calc R . .
C35 C -0.28362(19) 0.81405(13) 0.60812(12) 0.0209(3) Uani 1 1 d D . .
H35 H -0.3425 0.7665 0.6117 0.025 Uiso 1 1 calc R . .
C36 C -0.17647(19) 0.80870(12) 0.66450(12) 0.0194(3) Uani 1 1 d D . .
H36 H -0.1600 0.7563 0.7051 0.023 Uiso 1 1 calc R . .
C41 C -0.0574(2) 0.87719(12) 0.85178(12) 0.0203(3) Uani 1 1 d D . .
C42 C -0.2050(2) 0.87650(13) 0.86927(12) 0.0238(4) Uani 1 1 d D . .
H42 H -0.2603 0.8725 0.8210 0.029 Uiso 1 1 calc R . .
C43 C -0.2722(2) 0.88171(14) 0.95742(13) 0.0301(4) Uani 1 1 d D . .
H43 H -0.3730 0.8812 0.9689 0.036 Uiso 1 1 calc R . .
C44 C -0.1925(2) 0.88770(15) 1.02813(13) 0.0319(4) Uani 1 1 d D . .
H44 H -0.2383 0.8910 1.0881 0.038 Uiso 1 1 calc R . .
C45 C -0.0458(2) 0.88881(14) 1.01104(13) 0.0306(4) Uani 1 1 d D . .
H45 H 0.0089 0.8931 1.0595 0.037 Uiso 1 1 calc R . .
C46 C 0.0222(2) 0.88373(13) 0.92368(12) 0.0251(4) Uani 1 1 d D . .
H46 H 0.1229 0.8847 0.9127 0.030 Uiso 1 1 calc R . .
C51 C 0.1081(2) 0.98192(13) 0.72925(12) 0.0244(4) Uani 1 1 d D . .
C52 C 0.0122(3) 1.06140(14) 0.75383(14) 0.0330(5) Uani 1 1 d D . .
H52 H -0.0851 1.0565 0.7750 0.040 Uiso 1 1 calc R . .
C53 C 0.0585(3) 1.14765(16) 0.74743(15) 0.0468(7) Uani 1 1 d D . .
H53 H -0.0078 1.2017 0.7629 0.056 Uiso 1 1 calc R . .
C54 C 0.2004(3) 1.15507(18) 0.71863(16) 0.0517(8) Uani 1 1 d D . .
H54 H 0.2323 1.2140 0.7156 0.062 Uiso 1 1 calc R . .
C55 C 0.2951(3) 1.07739(19) 0.69444(17) 0.0488(7) Uani 1 1 d D . .
H55 H 0.3926 1.0829 0.6742 0.059 Uiso 1 1 calc R . .
C56 C 0.2503(2) 0.99012(16) 0.69910(14) 0.0346(5) Uani 1 1 d D . .
H56 H 0.3167 0.9367 0.6817 0.042 Uiso 1 1 calc R . .
C91 C 0.4187(2) 0.86860(19) 0.16009(16) 0.0434(6) Uani 1 1 d D . .
H91 H 0.4188 0.9118 0.1098 0.052 Uiso 1 1 calc R . .
C92 C 0.4700(2) 0.77614(19) 0.14815(16) 0.0424(6) Uani 1 1 d D . .
H92 H 0.5058 0.7555 0.0897 0.051 Uiso 1 1 calc R . .
C93 C 0.4694(2) 0.71330(17) 0.22105(16) 0.0373(5) Uani 1 1 d D . .
H93 H 0.5047 0.6493 0.2128 0.045 Uiso 1 1 calc R . .
C94 C 0.4174(2) 0.74361(16) 0.30617(15) 0.0340(5) Uani 1 1 d D . .
H94 H 0.4174 0.7004 0.3564 0.041 Uiso 1 1 calc R . .
C95 C 0.3656(2) 0.83625(17) 0.31814(15) 0.0361(5) Uani 1 1 d D . .
H95 H 0.3289 0.8570 0.3765 0.043 Uiso 1 1 calc R . .
C96 C 0.3672(3) 0.89868(17) 0.24497(17) 0.0418(5) Uani 1 1 d D . .
H96 H 0.3327 0.9627 0.2531 0.050 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
Rh1 C11 1.9846(18) . ?
Rh1 C21 2.0034(17) . ?
Rh1 C1 2.0654(18) . ?
Rh1 C3 2.1491(18) . ?
Rh1 C2 2.1536(18) . ?
Rh1 P1 2.3810(5) . ?
P1 C31 1.8226(18) . ?
P1 C51 1.8305(19) . ?
P1 C41 1.8305(18) . ?
N1 C11 1.160(2) . ?
N1 C12 1.403(2) . ?
N2 C21 1.155(2) . ?
N2 C22 1.403(2) . ?
O1 C4 1.403(3) . ?
O1 C5 1.411(3) . ?
O2 C5 1.192(3) . ?
O3 C4 1.196(3) . ?
F1 C1 1.372(2) . ?
F2 C1 1.366(2) . ?
F3 C1 1.378(2) . ?
C2 C3 1.430(3) . ?
C2 C5 1.473(3) . ?
C3 C4 1.466(3) . ?
C12 C13 1.396(2) . ?
C12 C17 1.404(2) . ?
C13 C14 1.394(3) . ?
C13 C18 1.505(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.383(3) . ?
C17 C19 1.507(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.400(2) . ?
C23 C24 1.395(3) . ?
C23 C28 1.498(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.389(3) . ?
C27 C29 1.502(3) . ?
C31 C32 1.392(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.391(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.384(2) . ?
C41 C42 1.392(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.396(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.388(3) . ?
C51 C56 1.389(3) . ?
C51 C52 1.395(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.380(4) . ?
C54 C55 1.369(4) . ?
C55 C56 1.397(3) . ?
C91 C92 1.374(4) . ?
C91 C96 1.378(3) . ?
C92 C93 1.380(3) . ?
C93 C94 1.384(3) . ?
C94 C95 1.378(3) . ?
C95 C96 1.379(3) . ?
