#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062734.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_4062734
_publ_section_title
;
  Synthesis of the first Family of
Rhodium(I) Perfluoroalkyl Complexes
from Rhodium(I) Fluoro Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049592a
_journal_year                    2004
_chemical_formula_sum            'C46 H42 F3 N3 P Rh'
_chemical_formula_weight         827.71
_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                107.118(3)
_cell_angle_beta                 93.460(4)
_cell_angle_gamma                101.193(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4854(6)
_cell_length_b                   12.1920(5)
_cell_length_c                   15.3971(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2005.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.371
_refine_ls_R_factor_obs          0.0283
_refine_ls_wR_factor_obs         0.0783
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062734
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 1.05151(5) 1.19999(5) 0.29283(4) 0.01717(12) Uani 1 d . .
Rh Rh 1.222438(14) 1.123721(15) 0.294014(11) 0.01670(7) Uani 1 d . .
F1 F 1.47755(12) 1.12911(14) 0.31290(11) 0.0375(4) Uani 1 d U .
F2 F 1.37827(15) 0.9943(2) 0.36033(12) 0.0456(4) Uani 1 d U .
F3 F 1.37789(14) 0.96657(13) 0.21577(11) 0.0371(4) Uani 1 d U .
C1 C 1.2846(2) 1.1769(2) 0.19146(15) 0.0203(5) Uani 1 d U .
C2 C 1.2937(2) 1.2387(2) 0.4151(2) 0.0219(5) Uani 1 d U .
C3 C 1.1223(2) 0.9651(2) 0.2694(2) 0.0216(5) Uani 1 d U .
C4 C 1.3686(2) 1.0506(2) 0.2960(2) 0.0261(5) Uani 1 d U .
C11 C 1.3961(2) 1.2392(2) 0.0687(2) 0.0258(5) Uani 1 d DU .
C12 C 1.3505(2) 1.3072(2) 0.0219(2) 0.0309(6) Uani 1 d DU .
C13 C 1.4176(3) 1.3401(3) -0.0419(2) 0.0525(9) Uani 1 d DU .
H13 H 1.3892(3) 1.3860(3) -0.0753(2) 0.063 Uiso 1 calc R .
C14 C 1.5243(3) 1.3075(4) -0.0576(3) 0.0743(13) Uani 1 d DU .
H14 H 1.5692(3) 1.3319(4) -0.1011(3) 0.089 Uiso 1 calc R .
C15 C 1.5666(3) 1.2398(4) -0.0111(3) 0.0673(12) Uani 1 d DU .
H15 H 1.6402(3) 1.2174(4) -0.0235(3) 0.081 Uiso 1 calc R .
C16 C 1.5041(3) 1.2036(3) 0.0535(2) 0.0394(7) Uani 1 d DU .
C17 C 1.5501(3) 1.1316(3) 0.1059(2) 0.0530(9) Uani 1 d U .
H17A H 1.4934(3) 1.1151(3) 0.1479(2) 0.064 Uiso 1 calc R .
H17B H 1.6279(3) 1.1752(3) 0.1409(2) 0.064 Uiso 1 calc R .
H17C H 1.5592(3) 1.0572(3) 0.0630(2) 0.064 Uiso 1 calc R .
C18 C 1.2355(3) 1.3443(3) 0.0410(2) 0.0413(7) Uani 1 d U .
H18A H 1.2015(3) 1.3126(3) 0.0879(2) 0.050 Uiso 1 calc R .
H18B H 1.1789(3) 1.3142(3) -0.0153(2) 0.050 Uiso 1 calc R .
H18C H 1.2505(3) 1.4304(3) 0.0631(2) 0.050 Uiso 1 calc R .
C21 C 1.3973(2) 1.3706(2) 0.5729(2) 0.0261(5) Uani 1 d DU .
C22 C 1.3963(2) 1.4900(2) 0.6077(2) 0.0340(6) Uani 1 d DU .
C23 C 1.4510(3) 1.5492(3) 0.6967(2) 0.0484(8) Uani 1 d DU .
H23 H 1.4524(3) 1.6305(3) 0.7226(2) 0.058 Uiso 1 calc R .
C24 C 1.5032(3) 1.4921(3) 0.7481(2) 0.0553(9) Uani 1 d DU .
H24 H 1.5383(3) 1.5337(3) 0.8093(2) 0.066 Uiso 1 calc R .
C25 C 1.5049(3) 1.3754(3) 0.7113(2) 0.0468(8) Uani 1 d DU .
H25 H 1.5422(3) 1.3377(3) 0.7474(2) 0.056 Uiso 1 calc R .
C26 C 1.4531(2) 1.3112(2) 0.6224(2) 0.0321(6) Uani 1 d DU .
C27 C 1.3396(3) 1.5506(3) 0.5505(2) 0.0469(7) Uani 1 d U .
H27A H 1.3062(3) 1.4940(3) 0.4903(2) 0.056 Uiso 1 calc R .
H27B H 1.4000(3) 1.6148(3) 0.5429(2) 0.056 Uiso 1 calc R .
H27C H 1.2755(3) 1.5827(3) 0.5810(2) 0.056 Uiso 1 calc R .
C28 C 1.4573(3) 1.1854(3) 0.5803(2) 0.0486(8) Uani 1 d U .
H28A H 1.4159(3) 1.1565(3) 0.5176(2) 0.058 Uiso 1 calc R .
H28B H 1.4178(3) 1.1386(3) 0.6166(2) 0.058 Uiso 1 calc R .
H28C H 1.5408(3) 1.1785(3) 0.5791(2) 0.058 Uiso 1 calc R .
C31 C 0.9992(2) 0.7529(2) 0.2193(2) 0.0237(5) Uani 1 d DU .
C32 C 1.0551(2) 0.6666(2) 0.1694(2) 0.0276(5) Uani 1 d DU .
C33 C 0.9879(3) 0.5519(2) 0.1357(2) 0.0344(6) Uani 1 d DU .
H33 H 1.0228(3) 0.4917(2) 0.1002(2) 0.041 Uiso 1 calc R .
C34 C 0.8706(2) 0.5238(2) 0.1530(2) 0.0374(6) Uani 1 d DU .
H34 H 0.8259(2) 0.4448(2) 0.1293(2) 0.045 Uiso 1 calc R .
C35 C 0.8187(2) 0.6102(2) 0.2045(2) 0.0334(6) Uani 1 d DU .
H35 H 0.7389(2) 0.5895(2) 0.2171(2) 0.040 Uiso 1 calc R .
C36 C 0.8811(2) 0.7270(2) 0.2383(2) 0.0283(5) Uani 1 d DU .
C37 C 0.8233(3) 0.8207(3) 0.2931(2) 0.0448(7) Uani 1 d U .
H37A H 0.8803(3) 0.8970(3) 0.3110(2) 0.054 Uiso 1 calc R .
H37B H 0.7994(3) 0.8022(3) 0.3481(2) 0.054 Uiso 1 calc R .
H37C H 0.7526(3) 0.8242(3) 0.2560(2) 0.054 Uiso 1 calc R .
C38 C 1.1845(2) 0.6972(3) 0.1561(2) 0.0378(6) Uani 1 d U .
H38A H 1.2161(2) 0.7819(3) 0.1845(2) 0.045 Uiso 1 calc R .
H38B H 1.1918(2) 0.6757(3) 0.0904(2) 0.045 Uiso 1 calc R .
H38C H 1.2299(2) 0.6538(3) 0.1846(2) 0.045 Uiso 1 calc R .
C41 C 1.0732(2) 1.3605(2) 0.33122(15) 0.0211(5) Uani 1 d DU .
C42 C 0.9840(3) 1.4162(2) 0.3662(2) 0.0374(6) Uani 1 d DU .
H42 H 0.9110(3) 1.3710(2) 0.3749(2) 0.045 Uiso 1 calc R .
C43 C 1.0006(3) 1.5379(2) 0.3886(2) 0.0445(7) Uani 1 d DU .
H43 H 0.9392(3) 1.5755(2) 0.4128(2) 0.053 Uiso 1 calc R .
C44 C 1.1058(3) 1.6035(2) 0.3758(2) 0.0386(7) Uani 1 d DU .
H44 H 1.1169(3) 1.6865(2) 0.3906(2) 0.046 Uiso 1 calc R .
C45 C 1.1948(3) 1.5496(2) 0.3416(2) 0.0388(6) Uani 1 d DU .
H45 H 1.2674(3) 1.5954(2) 0.3330(2) 0.047 Uiso 1 calc R .
C46 C 1.1795(2) 1.4281(2) 0.3195(2) 0.0298(5) Uani 1 d DU .
H46 H 1.2419(2) 1.3914(2) 0.2964(2) 0.036 Uiso 1 calc R .
C51 C 0.9411(2) 1.1533(2) 0.3633(2) 0.0202(5) Uani 1 d DU .
C52 C 0.8181(2) 1.1391(2) 0.3415(2) 0.0296(5) Uani 1 d DU .
H52 H 0.7883(2) 1.1517(2) 0.2871(2) 0.036 Uiso 1 calc R .
C53 C 0.7391(2) 1.1067(2) 0.3992(2) 0.0351(6) Uani 1 d DU .
H53 H 0.6556(2) 1.0976(2) 0.3842(2) 0.042 Uiso 1 calc R .
C54 C 0.7813(2) 1.0875(2) 0.4781(2) 0.0308(6) Uani 1 d DU .
H54 H 0.7270(2) 1.0652(2) 0.5173(2) 0.037 Uiso 1 calc R .
C55 C 0.9030(2) 1.1009(2) 0.4999(2) 0.0270(5) Uani 1 d DU .
H55 H 0.9322(2) 1.0880(2) 0.5542(2) 0.032 Uiso 1 calc R .
C56 C 0.9823(2) 1.1331(2) 0.4428(2) 0.0221(5) Uani 1 d DU .
H56 H 1.0656(2) 1.1414(2) 0.4580(2) 0.026 Uiso 1 calc R .
C61 C 0.9671(2) 1.1589(2) 0.17895(15) 0.0201(5) Uani 1 d DU .
C62 C 0.9173(3) 1.0416(2) 0.1325(2) 0.0438(7) Uani 1 d DU .
H62 H 0.9218(3) 0.9838(2) 0.1619(2) 0.053 Uiso 1 calc R .
C63 C 0.8609(3) 1.0077(3) 0.0436(2) 0.0508(9) Uani 1 d DU .
H63 H 0.8263(3) 0.9269(3) 0.0130(2) 0.061 Uiso 1 calc R .
C64 C 0.8543(2) 1.0890(2) -0.0009(2) 0.0337(6) Uani 1 d DU .
H64 H 0.8159(2) 1.0653(2) -0.0620(2) 0.040 Uiso 1 calc R .
C65 C 0.9041(3) 1.2050(2) 0.0445(2) 0.0384(6) Uani 1 d DU .
H65 H 0.9009(3) 1.2623(2) 0.0144(2) 0.046 Uiso 1 calc R .
C66 C 0.9593(2) 1.2401(2) 0.1340(2) 0.0322(6) Uani 1 d DU .
H66 H 0.9922(2) 1.3212(2) 0.1646(2) 0.039 Uiso 1 calc R .
N1 N 1.3322(2) 1.2064(2) 0.13473(13) 0.0235(4) Uani 1 d U .
N2 N 1.3411(2) 1.3068(2) 0.48450(14) 0.0273(4) Uani 1 d U .
N3 N 1.0646(2) 0.8694(2) 0.25215(14) 0.0253(4) Uani 1 d U .
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
P1 C41 1.831(2) . ?
P1 C61 1.832(2) . ?
P1 C51 1.832(2) . ?
P1 Rh 2.3310(6) . ?
Rh C3 1.965(2) . ?
Rh C2 1.986(2) . ?
Rh C1 1.995(2) . ?
Rh C4 2.051(2) . ?
F1 C4 1.378(3) . ?
F2 C4 1.371(3) . ?
F3 C4 1.379(3) . ?
C1 N1 1.165(3) . ?
C2 N2 1.166(3) . ?
C3 N3 1.169(3) . ?
C11 N1 1.395(3) . ?
C11 C12 1.397(4) . ?
C11 C16 1.403(4) . ?
C12 C13 1.387(4) . ?
C12 C18 1.496(4) . ?
C13 C14 1.374(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.385(4) . ?
C16 C17 1.500(4) . ?
C21 N2 1.397(3) . ?
C21 C22 1.398(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.389(4) . ?
C22 C27 1.498(4) . ?
C23 C24 1.379(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.390(4) . ?
C26 C28 1.490(4) . ?
C31 N3 1.398(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.389(4) . ?
C32 C38 1.501(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.391(4) . ?
C36 C37 1.501(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.387(3) . ?
C42 C43 1.391(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.370(4) . ?
C45 C46 1.391(4) . ?
C51 C56 1.391(3) . ?
C51 C52 1.398(3) . ?
C52 C53 1.391(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.384(4) . ?
C55 C56 1.385(3) . ?
C61 C66 1.377(3) . ?
C61 C62 1.384(3) . ?
C62 C63 1.387(4) . ?
C63 C64 1.371(4) . ?
C64 C65 1.369(4) . ?
C65 C66 1.387(4) . ?
