#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:45:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178753 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100732.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_4100732
loop_
_publ_author_name
'Kubo, Kazuyuki'
'Jones, Nathan D.'
'Ferguson, Michael J.'
'McDonald, Robert'
'Cavell, Ronald G.'
_publ_section_title
;
Chelate and pincer carbene complexes of rhodium and platinum
 derived from hexaphenylcarbodiphosphorane, Ph3P=C=PPh3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0502831
_journal_year                    2005
_chemical_formula_moiety         'C43 H47 P4 Rh'
_chemical_formula_sum            'C43 H47 P4 Rh'
_chemical_formula_weight         790.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.107(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.479(3)
_cell_length_b                   19.374(5)
_cell_length_c                   17.234(5)
_cell_measurement_temperature    193(2)
_cell_volume                     3832.1(17)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.370
_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      'P 21/n'
_cod_database_code               4100732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Rh Rh 0.615768(19) 0.184260(12) 0.205180(13) 0.02831(9) Uani 1 1 d . . .
H1 H 0.727(3) 0.201(2) 0.168(2) 0.055(11) Uiso 1 1 d . . .
P1 P 0.46839(7) 0.12934(4) 0.34796(4) 0.02740(17) Uani 1 1 d . . .
P2 P 0.33599(6) 0.18760(4) 0.20179(4) 0.02411(16) Uani 1 1 d . . .
P3 P 0.61414(7) 0.08720(4) 0.13004(5) 0.03390(19) Uani 1 1 d . . .
P4 P 0.65969(7) 0.28778(4) 0.26327(5) 0.03435(19) Uani 1 1 d . . .
C1 C 0.4476(2) 0.16569(15) 0.26082(16) 0.0273(6) Uani 1 1 d . . .
C2 C 0.5398(3) 0.01082(18) 0.1656(2) 0.0494(9) Uani 1 1 d . . .
H2A H 0.5450 -0.0263 0.1271 0.059 Uiso 1 1 calc R . .
H2B H 0.4578 0.0218 0.1743 0.059 Uiso 1 1 calc R . .
H2C H 0.5768 -0.0042 0.2145 0.059 Uiso 1 1 calc R . .
C3 C 0.7563(3) 0.0497(2) 0.1100(2) 0.0521(9) Uani 1 1 d . . .
H3A H 0.7461 0.0093 0.0762 0.063 Uiso 1 1 calc R . .
H3B H 0.7943 0.0356 0.1588 0.063 Uiso 1 1 calc R . .
H3C H 0.8047 0.0840 0.0841 0.063 Uiso 1 1 calc R . .
C4 C 0.5542(4) 0.0956(2) 0.0326(2) 0.0537(10) Uani 1 1 d . . .
H4A H 0.5666 0.0526 0.0040 0.064 Uiso 1 1 calc R . .
H4B H 0.5930 0.1337 0.0060 0.064 Uiso 1 1 calc R . .
H4C H 0.4705 0.1051 0.0350 0.064 Uiso 1 1 calc R . .
C5 C 0.7151(3) 0.2882(2) 0.3631(2) 0.0436(8) Uani 1 1 d . . .
H5A H 0.7382 0.3353 0.3776 0.052 Uiso 1 1 calc R . .
H5B H 0.7829 0.2576 0.3675 0.052 Uiso 1 1 calc R . .
H5C H 0.6542 0.2721 0.3977 0.052 Uiso 1 1 calc R . .
C6 C 0.7713(3) 0.3368(2) 0.2140(2) 0.0486(9) Uani 1 1 d . . .
H6A H 0.7800 0.3822 0.2386 0.058 Uiso 1 1 calc R . .
H6B H 0.7486 0.3428 0.1594 0.058 Uiso 1 1 calc R . .
H6C H 0.8456 0.3119 0.2176 0.058 Uiso 1 1 calc R . .
C7 C 0.5465(3) 0.35390(19) 0.2686(3) 0.0504(9) Uani 1 1 d . . .
H7A H 0.5815 0.3976 0.2855 0.061 Uiso 1 1 calc R . .
H7B H 0.4877 0.3396 0.3058 0.061 Uiso 1 1 calc R . .
H7C H 0.5097 0.3599 0.2172 0.061 Uiso 1 1 calc R . .
C11 C 0.6141(3) 0.09381(16) 0.34938(18) 0.0340(7) Uani 1 1 d . . .
C12 C 0.6879(3) 0.12180(16) 0.29271(18) 0.0335(7) Uani 1 1 d . . .
C13 C 0.8021(3) 0.09598(18) 0.2962(2) 0.0437(8) Uani 1 1 d . . .
H13 H 0.8574 0.1150 0.2619 0.052 Uiso 1 1 calc R . .
C14 C 0.8390(3) 0.0444(2) 0.3464(2) 0.0524(10) Uani 1 1 d . . .
H14 H 0.9168 0.0279 0.3447 0.063 Uiso 1 1 calc R . .
C15 C 0.7622(4) 0.0167(2) 0.3995(2) 0.0531(10) Uani 1 1 d . . .
H15 H 0.7864 -0.0193 0.4336 0.064 Uiso 1 1 calc R . .
C16 C 0.6504(3) 0.04237(18) 0.40205(19) 0.0424(8) Uani 1 1 d . . .
H16 H 0.5978 0.0253 0.4394 0.051 Uiso 1 1 calc R . .
C21 C 0.3636(3) 0.06327(15) 0.37570(16) 0.0313(6) Uani 1 1 d . . .
C22 C 0.3807(3) -0.00693(16) 0.36026(18) 0.0378(7) Uani 1 1 d . . .
H22 H 0.4541 -0.0226 0.3427 0.045 Uiso 1 1 calc R . .
C23 C 0.2906(3) -0.05389(18) 0.3706(2) 0.0454(8) Uani 1 1 d . . .
H23 H 0.3032 -0.1016 0.3613 0.054 Uiso 1 1 calc R . .
C24 C 0.1834(3) -0.03148(19) 0.3940(2) 0.0467(9) Uani 1 1 d . . .
H24 H 0.1214 -0.0635 0.3994 0.056 Uiso 1 1 calc R . .
C25 C 0.1653(3) 0.03774(19) 0.4097(2) 0.0447(8) Uani 1 1 d . . .
H25 H 0.0911 0.0531 0.4261 0.054 Uiso 1 1 calc R . .
C26 C 0.2555(3) 0.08461(17) 0.40167(18) 0.0374(7) Uani 1 1 d . . .
H26 H 0.2433 0.1318 0.4140 0.045 Uiso 1 1 calc R . .
C31 C 0.4599(3) 0.18701(15) 0.43169(17) 0.0303(6) Uani 1 1 d . . .
C32 C 0.3996(3) 0.24913(17) 0.42446(19) 0.0397(7) Uani 1 1 d . . .
H32 H 0.3664 0.2619 0.3756 0.048 Uiso 1 1 calc R . .
C33 C 0.3873(3) 0.2928(2) 0.4880(2) 0.0508(9) Uani 1 1 d . . .
H33 H 0.3449 0.3347 0.4825 0.061 Uiso 1 1 calc R . .
C34 C 0.4366(3) 0.2753(2) 0.5587(2) 0.0470(9) Uani 1 1 d . . .
H34 H 0.4297 0.3055 0.6018 0.056 Uiso 1 1 calc R . .
C35 C 0.4960(3) 0.2139(2) 0.56665(19) 0.0453(8) Uani 1 1 d . . .
H35 H 0.5289 0.2015 0.6157 0.054 Uiso 1 1 calc R . .
C36 C 0.5083(3) 0.16984(19) 0.50415(18) 0.0380(7) Uani 1 1 d . . .
H36 H 0.5499 0.1278 0.5105 0.046 Uiso 1 1 calc R . .
C41 C 0.3967(3) 0.24080(15) 0.12705(16) 0.0283(6) Uani 1 1 d . . .
C42 C 0.5204(3) 0.23911(15) 0.12235(17) 0.0309(6) Uani 1 1 d . . .
C43 C 0.5650(3) 0.27727(17) 0.05895(19) 0.0400(7) Uani 1 1 d . . .
H43 H 0.6469 0.2784 0.0522 0.048 Uiso 1 1 calc R . .
C44 C 0.4950(4) 0.31255(17) 0.0070(2) 0.0451(9) Uani 1 1 d . . .
H44 H 0.5297 0.3362 -0.0349 0.054 Uiso 1 1 calc R . .
C45 C 0.3750(3) 0.31451(16) 0.01429(19) 0.0401(8) Uani 1 1 d . . .
H45 H 0.3277 0.3400 -0.0213 0.048 Uiso 1 1 calc R . .
C46 C 0.3257(3) 0.27809(16) 0.07505(18) 0.0349(7) Uani 1 1 d . . .
H46 H 0.2436 0.2785 0.0813 0.042 Uiso 1 1 calc R . .
C51 C 0.2153(2) 0.23552(15) 0.24467(16) 0.0277(6) Uani 1 1 d . . .
C52 C 0.2285(3) 0.30561(16) 0.26106(19) 0.0335(7) Uani 1 1 d . . .
H52 H 0.2963 0.3290 0.2445 0.040 Uiso 1 1 calc R . .
C53 C 0.1446(3) 0.34158(18) 0.3009(2) 0.0415(8) Uani 1 1 d . . .
H53 H 0.1547 0.3894 0.3109 0.050 Uiso 1 1 calc R . .
C54 C 0.0463(3) 0.30819(19) 0.3261(2) 0.0447(8) Uani 1 1 d . . .
H54 H -0.0102 0.3325 0.3550 0.054 Uiso 1 1 calc R . .
C55 C 0.0305(3) 0.2392(2) 0.3091(2) 0.0443(8) Uani 1 1 d . . .
H55 H -0.0381 0.2164 0.3254 0.053 Uiso 1 1 calc R . .
C56 C 0.1134(3) 0.20275(17) 0.26857(19) 0.0350(7) Uani 1 1 d . . .
H56 H 0.1011 0.1553 0.2570 0.042 Uiso 1 1 calc R . .
C61 C 0.2553(2) 0.11724(15) 0.15182(17) 0.0290(6) Uani 1 1 d . . .
C62 C 0.2306(3) 0.05692(16) 0.19240(19) 0.0375(7) Uani 1 1 d . . .
H62 H 0.2611 0.0509 0.2436 0.045 Uiso 1 1 calc R . .
C63 C 0.1619(3) 0.00550(18) 0.1591(2) 0.0442(8) Uani 1 1 d . . .
H63 H 0.1445 -0.0349 0.1879 0.053 Uiso 1 1 calc R . .
C64 C 0.1192(3) 0.01296(19) 0.0845(2) 0.0461(8) Uani 1 1 d . . .
H64 H 0.0727 -0.0223 0.0614 0.055 Uiso 1 1 calc R . .
C65 C 0.1443(3) 0.07189(19) 0.0436(2) 0.0463(8) Uani 1 1 d . . .
H65 H 0.1149 0.0771 -0.0079 0.056 Uiso 1 1 calc R . .
C66 C 0.2121(3) 0.12373(17) 0.07681(18) 0.0368(7) Uani 1 1 d . . .
H66 H 0.2289 0.1640 0.0477 0.044 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 C42 2.075(3) . ?
Rh C12 2.092(3) . ?
Rh C1 2.202(3) . ?
Rh P3 2.2832(9) . ?
Rh P4 2.2934(10) . ?
P1 C1 1.672(3) . ?
P1 C11 1.809(3) . ?
P1 C21 1.826(3) . ?
P1 C31 1.829(3) . ?
P2 C1 1.675(3) . ?
P2 C41 1.801(3) . ?
P2 C51 1.835(3) . ?
P2 C61 1.851(3) . ?
P3 C4 1.810(4) . ?
P3 C2 1.820(4) . ?
P3 C3 1.825(4) . ?
P4 C6 1.818(4) . ?
P4 C5 1.822(3) . ?
P4 C7 1.828(3) . ?
C11 C16 1.406(4) . ?
C11 C12 1.414(5) . ?
C12 C13 1.403(4) . ?
C13 C14 1.383(5) . ?
C14 C15 1.390(6) . ?
C15 C16 1.377(5) . ?
C21 C26 1.391(5) . ?
C21 C22 1.400(4) . ?
C22 C23 1.392(5) . ?
C23 C24 1.373(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.386(5) . ?
C31 C32 1.393(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.376(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.383(5) . ?
C41 C46 1.400(4) . ?
C41 C42 1.424(4) . ?
C42 C43 1.423(4) . ?
C43 C44 1.373(5) . ?
C44 C45 1.386(6) . ?
C45 C46 1.392(5) . ?
C51 C52 1.395(4) . ?
C51 C56 1.399(4) . ?
C52 C53 1.382(4) . ?
C53 C54 1.378(5) . ?
C54 C55 1.380(5) . ?
C55 C56 1.385(5) . ?
C61 C66 1.382(4) . ?
C61 C62 1.394(4) . ?
C62 C63 1.388(4) . ?
C63 C64 1.374(5) . ?
C64 C65 1.375(5) . ?
C65 C66 1.387(5) . ?
