#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061681.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_4061681
_publ_section_title
;
Exploring the Influence of Ligand Charge and Geometry on the Properties of
 New Coordinatively Unsaturated Cp*Ru(kappa2-P,N) Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050534e
_journal_year                    2005
_chemical_formula_sum            'C41.5 H57 N P2 Ru'
_chemical_formula_weight         732.89
_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                88.8943(12)
_cell_angle_beta                 68.6821(12)
_cell_angle_gamma                89.6857(12)
_cell_formula_units_Z            2
_cell_length_a                   11.9220(11)
_cell_length_b                   12.2284(11)
_cell_length_c                   13.7269(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1863.9(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.306
_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_original_formula_sum        'C41.50 H57 N P2 Ru'
_cod_database_code               4061681
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
Ru Ru 0.110180(13) 0.276410(11) 0.191655(11) 0.01992(6) Uani 1 1 d . . .
P1 P 0.29449(4) 0.26666(4) 0.21001(4) 0.02296(11) Uani 1 1 d . . .
P2 P 0.04853(4) 0.13565(4) 0.30611(4) 0.02046(11) Uani 1 1 d . . .
H2P H 0.1179 0.1188 0.3284 0.025 Uiso 1 1 calc R . .
N N 0.24417(16) 0.05880(13) 0.08523(13) 0.0273(4) Uani 1 1 d . . .
C1 C 0.3908(2) -0.05358(17) 0.13055(18) 0.0331(5) Uani 1 1 d . . .
H1A H 0.3336 -0.1137 0.1639 0.040 Uiso 1 1 calc R . .
H1B H 0.4402 -0.0739 0.0581 0.040 Uiso 1 1 calc R . .
C2 C 0.32482(18) 0.05315(16) 0.13212(16) 0.0262(4) Uani 1 1 d . . .
C3 C 0.36045(18) 0.13169(16) 0.18764(16) 0.0267(4) Uani 1 1 d . . .
C3A C 0.44963(18) 0.07966(18) 0.22542(18) 0.0323(5) Uani 1 1 d . . .
C4 C 0.5136(2) 0.1163(2) 0.2856(2) 0.0423(6) Uani 1 1 d . . .
H4 H 0.5064 0.1901 0.3073 0.051 Uiso 1 1 calc R . .
C5 C 0.5883(2) 0.0443(2) 0.3139(2) 0.0504(7) Uani 1 1 d . . .
H5 H 0.6301 0.0696 0.3563 0.060 Uiso 1 1 calc R . .
C6 C 0.6029(2) -0.0628(2) 0.2818(2) 0.0500(7) Uani 1 1 d . . .
H6 H 0.6530 -0.1108 0.3030 0.060 Uiso 1 1 calc R . .
C7 C 0.5439(2) -0.0997(2) 0.2183(2) 0.0415(6) Uani 1 1 d . . .
H7 H 0.5555 -0.1724 0.1934 0.050 Uiso 1 1 calc R . .
C7A C 0.46790(19) -0.02930(18) 0.19180(18) 0.0336(5) Uani 1 1 d . . .
C10 C -0.02061(19) 0.33004(16) 0.11587(17) 0.0281(4) Uani 1 1 d . . .
C11 C 0.0854(2) 0.39722(16) 0.07377(16) 0.0281(4) Uani 1 1 d . . .
C12 C 0.09462(19) 0.45937(16) 0.15690(16) 0.0266(4) Uani 1 1 d . . .
C13 C -0.00561(19) 0.43332(16) 0.25048(16) 0.0262(4) Uani 1 1 d . . .
C14 C -0.07552(18) 0.35282(16) 0.22411(16) 0.0267(4) Uani 1 1 d . . .
C15 C -0.0758(2) 0.26509(19) 0.05289(19) 0.0376(5) Uani 1 1 d . . .
H15A H -0.1026 0.3149 0.0090 0.045 Uiso 1 1 calc R . .
H15B H -0.1449 0.2236 0.1002 0.045 Uiso 1 1 calc R . .
H15C H -0.0159 0.2144 0.0084 0.045 Uiso 1 1 calc R . .
C16 C 0.1571(2) 0.41083(19) -0.04107(17) 0.0370(5) Uani 1 1 d . . .
H16A H 0.1062 0.4435 -0.0760 0.044 Uiso 1 1 calc R . .
H16B H 0.1856 0.3392 -0.0709 0.044 Uiso 1 1 calc R . .
H16C H 0.2263 0.4587 -0.0512 0.044 Uiso 1 1 calc R . .
C17 C 0.1799(2) 0.55310(17) 0.14548(18) 0.0341(5) Uani 1 1 d . . .
H17A H 0.1424 0.6214 0.1345 0.041 Uiso 1 1 calc R . .
H17B H 0.2543 0.5409 0.0854 0.041 Uiso 1 1 calc R . .
H17C H 0.1987 0.5581 0.2091 0.041 Uiso 1 1 calc R . .
C18 C -0.0476(2) 0.50001(17) 0.34775(17) 0.0333(5) Uani 1 1 d . . .
H18A H -0.0935 0.5631 0.3376 0.040 Uiso 1 1 calc R . .
H18B H 0.0222 0.5256 0.3625 0.040 Uiso 1 1 calc R . .
H18C H -0.0991 0.4549 0.4067 0.040 Uiso 1 1 calc R . .
C19 C -0.1998(2) 0.31437(19) 0.29231(19) 0.0356(5) Uani 1 1 d . . .
H19A H -0.2602 0.3585 0.2767 0.043 Uiso 1 1 calc R . .
H19B H -0.2103 0.3222 0.3660 0.043 Uiso 1 1 calc R . .
H19C H -0.2095 0.2374 0.2785 0.043 Uiso 1 1 calc R . .
C21 C 0.3051(2) 0.30838(17) 0.33691(17) 0.0300(4) Uani 1 1 d . . .
H21 H 0.3927 0.3128 0.3258 0.036 Uiso 1 1 calc R . .
C22 C 0.2471(2) 0.2285(2) 0.42878(18) 0.0365(5) Uani 1 1 d . . .
H22A H 0.2564 0.2567 0.4918 0.044 Uiso 1 1 calc R . .
H22B H 0.2865 0.1571 0.4124 0.044 Uiso 1 1 calc R . .
H22C H 0.1613 0.2206 0.4409 0.044 Uiso 1 1 calc R . .
C23 C 0.2526(2) 0.42302(19) 0.3649(2) 0.0392(5) Uani 1 1 d . . .
H23A H 0.2584 0.4443 0.4313 0.047 Uiso 1 1 calc R . .
H23B H 0.1679 0.4230 0.3715 0.047 Uiso 1 1 calc R . .
H23C H 0.2978 0.4752 0.3096 0.047 Uiso 1 1 calc R . .
C24 C 0.41605(19) 0.35656(17) 0.11801(18) 0.0331(5) Uani 1 1 d . . .
H24 H 0.3875 0.4338 0.1318 0.040 Uiso 1 1 calc R . .
C25 C 0.4335(2) 0.3342(2) 0.00491(19) 0.0429(6) Uani 1 1 d . . .
H25A H 0.4959 0.3830 -0.0414 0.052 Uiso 1 1 calc R . .
H25B H 0.3577 0.3472 -0.0060 0.052 Uiso 1 1 calc R . .
H25C H 0.4582 0.2580 -0.0108 0.052 Uiso 1 1 calc R . .
C26 C 0.5380(2) 0.3503(3) 0.1308(2) 0.0556(7) Uani 1 1 d . . .
H26A H 0.5946 0.4007 0.0806 0.067 Uiso 1 1 calc R . .
H26B H 0.5691 0.2755 0.1180 0.067 Uiso 1 1 calc R . .
H26C H 0.5285 0.3707 0.2021 0.067 Uiso 1 1 calc R . .
C27 C 0.18441(19) 0.16038(16) 0.07204(16) 0.0271(4) Uani 1 1 d . . .
H27A H 0.1182 0.1384 0.0492 0.033 Uiso 1 1 calc R . .
H27B H 0.2434 0.2007 0.0123 0.033 Uiso 1 1 calc R . .
C28 C 0.2285(2) -0.03523(17) 0.02602(17) 0.0343(5) Uani 1 1 d . . .
H28A H 0.2226 -0.1026 0.0675 0.041 Uiso 1 1 calc R . .
H28B H 0.2978 -0.0400 -0.0398 0.041 Uiso 1 1 calc R . .
H28C H 0.1548 -0.0257 0.0109 0.041 Uiso 1 1 calc R . .
C31 C -0.08062(18) 0.15880(15) 0.42837(15) 0.0234(4) Uani 1 1 d . . .
C32 C -0.17910(19) 0.08834(17) 0.46749(17) 0.0296(4) Uani 1 1 d . . .
H32 H -0.1791 0.0216 0.4332 0.035 Uiso 1 1 calc R . .
C33 C -0.2772(2) 0.11473(19) 0.55602(18) 0.0361(5) Uani 1 1 d . . .
H33 H -0.3441 0.0664 0.5815 0.043 Uiso 1 1 calc R . .
C34 C -0.2778(2) 0.21098(19) 0.60707(18) 0.0362(5) Uani 1 1 d . . .
H34 H -0.3454 0.2291 0.6673 0.043 Uiso 1 1 calc R . .
C35 C -0.1803(2) 0.28095(17) 0.57081(17) 0.0321(5) Uani 1 1 d . . .
H35 H -0.1801 0.3466 0.6066 0.039 Uiso 1 1 calc R . .
C36 C -0.08280(19) 0.25494(16) 0.48190(16) 0.0269(4) Uani 1 1 d . . .
H36 H -0.0161 0.3036 0.4570 0.032 Uiso 1 1 calc R . .
C41 C 0.00488(17) 0.00415(15) 0.26837(15) 0.0233(4) Uani 1 1 d . . .
C42 C -0.06435(19) -0.00177(17) 0.20618(16) 0.0281(4) Uani 1 1 d . . .
H42 H -0.0864 0.0635 0.1790 0.034 Uiso 1 1 calc R . .
C43 C -0.1016(2) -0.10232(19) 0.18339(17) 0.0334(5) Uani 1 1 d . . .
H43 H -0.1490 -0.1056 0.1409 0.040 Uiso 1 1 calc R . .
C44 C -0.0697(2) -0.19764(18) 0.22259(18) 0.0376(5) Uani 1 1 d . . .
H44 H -0.0955 -0.2664 0.2072 0.045 Uiso 1 1 calc R . .
C45 C -0.0007(2) -0.19284(18) 0.28385(19) 0.0397(5) Uani 1 1 d . . .
H45 H 0.0212 -0.2584 0.3106 0.048 Uiso 1 1 calc R . .
C46 C 0.0371(2) -0.09237(17) 0.30670(17) 0.0308(4) Uani 1 1 d . . .
H46 H 0.0852 -0.0896 0.3487 0.037 Uiso 1 1 calc R . .
C1S C 0.5909(11) 0.5956(8) 0.3170(5) 0.1219(18) Uiso 0.50 1 d PD . .
H1SA H 0.6085 0.6711 0.2907 0.146 Uiso 0.50 1 calc PR . .
H1SB H 0.5274 0.5657 0.2957 0.146 Uiso 0.50 1 calc PR . .
H1SC H 0.6638 0.5512 0.2881 0.146 Uiso 0.50 1 calc PR . .
C2S C 0.5489(11) 0.5938(5) 0.4364(5) 0.1219(18) Uiso 0.50 1 d PD . .
H2SA H 0.4774 0.6414 0.4657 0.146 Uiso 0.50 1 calc PR . .
H2SB H 0.6135 0.6224 0.4582 0.146 Uiso 0.50 1 calc PR . .
C3S C 0.5172(12) 0.4768(5) 0.4782(4) 0.1219(18) Uiso 0.50 1 d PD . .
H3SA H 0.4601 0.4450 0.4491 0.146 Uiso 0.50 1 calc PR . .
H3SB H 0.5909 0.4313 0.4559 0.146 Uiso 0.50 1 calc PR . .
C4S C 0.4605(11) 0.4764(7) 0.5973(4) 0.1219(18) Uiso 0.50 1 d PD . .
H4SA H 0.3992 0.5349 0.6199 0.146 Uiso 0.50 1 calc PR . .
H4SB H 0.5231 0.4910 0.6269 0.146 Uiso 0.50 1 calc PR . .
C5S C 0.4016(10) 0.3657(8) 0.6376(6) 0.1219(18) Uiso 0.50 1 d PD . .
H5SA H 0.3654 0.3661 0.7141 0.146 Uiso 0.50 1 calc PR . .
H5SB H 0.4627 0.3080 0.6158 0.146 Uiso 0.50 1 calc PR . .
H5SC H 0.3390 0.3519 0.6087 0.146 Uiso 0.50 1 calc PR . .
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
Ru C27 2.124(2) . ?
Ru P2 2.2453(5) . ?
Ru C10 2.255(2) . ?
Ru C11 2.2669(19) . ?
Ru C14 2.291(2) . ?
Ru C12 2.2991(19) . ?
Ru P1 2.3031(6) . ?
Ru C13 2.3366(19) . ?
P1 C3 1.807(2) . ?
P1 C21 1.872(2) . ?
P1 C24 1.881(2) . ?
P2 C41 1.834(2) . ?
P2 C31 1.845(2) . ?
N C2 1.338(3) . ?
N C27 1.469(3) . ?
N C28 1.472(3) . ?
C1 C7A 1.488(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.397(3) . ?
C3 C3A 1.478(3) . ?
C3A C4 1.393(3) . ?
C3A C7A 1.408(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.379(4) . ?
C6 C7 1.386(4) . ?
C7 C7A 1.384(3) . ?
C10 C14 1.422(3) . ?
C10 C11 1.438(3) . ?
C10 C15 1.502(3) . ?
C11 C12 1.420(3) . ?
C11 C16 1.502(3) . ?
C12 C13 1.432(3) . ?
C12 C17 1.504(3) . ?
C13 C14 1.427(3) . ?
C13 C18 1.500(3) . ?
C14 C19 1.508(3) . ?
C21 C23 1.530(3) . ?
C21 C22 1.533(3) . ?
C24 C25 1.520(3) . ?
C24 C26 1.528(4) . ?
C31 C36 1.393(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.386(3) . ?
C41 C42 1.389(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.389(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.391(3) . ?
C1S C2S 1.529(2) . ?
C2S C3S 1.529(2) . ?
C3S C4S 1.525(2) . ?
C4S C5S 1.526(2) . ?
