#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060502.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_4060502
loop_
_publ_author_name
'Quebatte, Laurent'
'Solari, Euro'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
A Bimetallic Ruthenium Ethylene Complex as a Catalyst Precursor for the Kharasch
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050027x
_journal_year                    2005
_chemical_formula_moiety         'C30 H51 Cl4 P Ru2, C7 H8'
_chemical_formula_sum            'C37 H59 Cl4 P Ru2'
_chemical_formula_weight         878.75
_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                94.104(5)
_cell_angle_beta                 92.837(5)
_cell_angle_gamma                113.374(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6834(5)
_cell_length_b                   10.1191(6)
_cell_length_c                   21.2946(13)
_cell_measurement_temperature    140(2)
_cell_volume                     1903.54(18)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.533
_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               4060502
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
Ru1 Ru 0.03916(2) 0.10180(2) -0.217079(9) 0.01309(7) Uani 1 1 d . . .
Ru2 Ru -0.23121(2) -0.01833(2) -0.119185(9) 0.01387(7) Uani 1 1 d . . .
Cl1 Cl -0.10879(7) -0.14133(6) -0.18311(3) 0.01734(14) Uani 1 1 d . . .
Cl2 Cl -0.21673(7) 0.09468(6) -0.21618(3) 0.01729(14) Uani 1 1 d . . .
Cl3 Cl 0.02664(7) 0.16487(7) -0.10069(3) 0.01911(15) Uani 1 1 d . . .
Cl4 Cl 0.25729(7) 0.04999(7) -0.19737(3) 0.01989(15) Uani 1 1 d . . .
P1 P 0.04611(8) 0.04707(7) -0.32391(3) 0.01425(15) Uani 1 1 d . . .
C1 C 0.0811(3) 0.3251(3) -0.23011(13) 0.0216(6) Uani 1 1 d . . .
H1A H 0.0695 0.3473 -0.2741 0.026 Uiso 1 1 calc R . .
H1B H 0.0408 0.3753 -0.1992 0.026 Uiso 1 1 calc R . .
C2 C 0.2162(3) 0.3165(3) -0.21125(13) 0.0194(6) Uani 1 1 d . . .
H2A H 0.2621 0.3618 -0.1684 0.023 Uiso 1 1 calc R . .
H2B H 0.2907 0.3339 -0.2432 0.023 Uiso 1 1 calc R . .
C3 C 0.1945(3) 0.1989(3) -0.36026(12) 0.0178(6) Uani 1 1 d . . .
H3 H 0.1939 0.2891 -0.3381 0.021 Uiso 1 1 calc R . .
C4 C 0.1778(3) 0.2171(3) -0.43102(12) 0.0218(6) Uani 1 1 d . . .
H4A H 0.0746 0.2097 -0.4428 0.026 Uiso 1 1 calc R . .
H4B H 0.1934 0.1391 -0.4564 0.026 Uiso 1 1 calc R . .
C5 C 0.2944(3) 0.3654(3) -0.44518(14) 0.0280(7) Uani 1 1 d . . .
H5A H 0.2840 0.3746 -0.4910 0.034 Uiso 1 1 calc R . .
H5B H 0.2728 0.4427 -0.4222 0.034 Uiso 1 1 calc R . .
C6 C 0.4558(3) 0.3864(3) -0.42611(14) 0.0279(7) Uani 1 1 d . . .
H6A H 0.5250 0.4869 -0.4315 0.034 Uiso 1 1 calc R . .
H6B H 0.4836 0.3203 -0.4542 0.034 Uiso 1 1 calc R . .
C7 C 0.4747(3) 0.3570(3) -0.35756(13) 0.0252(6) Uani 1 1 d . . .
H7A H 0.4647 0.4338 -0.3290 0.030 Uiso 1 1 calc R . .
H7B H 0.5770 0.3595 -0.3484 0.030 Uiso 1 1 calc R . .
C8 C 0.3560(3) 0.2087(3) -0.34473(13) 0.0203(6) Uani 1 1 d . . .
H8A H 0.3690 0.1938 -0.2997 0.024 Uiso 1 1 calc R . .
H8B H 0.3710 0.1313 -0.3708 0.024 Uiso 1 1 calc R . .
C9 C 0.0915(3) -0.1129(3) -0.34807(12) 0.0169(6) Uani 1 1 d . . .
H9 H 0.2035 -0.0784 -0.3398 0.020 Uiso 1 1 calc R . .
C10 C 0.0229(3) -0.2423(3) -0.30868(12) 0.0199(6) Uani 1 1 d . . .
H10A H 0.0571 -0.2102 -0.2635 0.024 Uiso 1 1 calc R . .
H10B H -0.0886 -0.2782 -0.3133 0.024 Uiso 1 1 calc R . .
C11 C 0.0701(4) -0.3655(3) -0.33015(13) 0.0267(7) Uani 1 1 d . . .
H11A H 0.1807 -0.3323 -0.3212 0.032 Uiso 1 1 calc R . .
H11B H 0.0205 -0.4486 -0.3055 0.032 Uiso 1 1 calc R . .
C12 C 0.0281(4) -0.4148(3) -0.40025(13) 0.0278(7) Uani 1 1 d . . .
H12A H -0.0829 -0.4536 -0.4091 0.033 Uiso 1 1 calc R . .
H12B H 0.0618 -0.4929 -0.4123 0.033 Uiso 1 1 calc R . .
C13 C 0.1028(3) -0.2877(3) -0.43903(13) 0.0253(7) Uani 1 1 d . . .
H13A H 0.0726 -0.3198 -0.4845 0.030 Uiso 1 1 calc R . .
H13B H 0.2140 -0.2535 -0.4324 0.030 Uiso 1 1 calc R . .
C14 C 0.0561(3) -0.1635(3) -0.41952(12) 0.0231(6) Uani 1 1 d . . .
H14A H -0.0536 -0.1955 -0.4305 0.028 Uiso 1 1 calc R . .
H14B H 0.1097 -0.0808 -0.4437 0.028 Uiso 1 1 calc R . .
C15 C -0.1283(3) 0.0148(3) -0.37473(12) 0.0177(6) Uani 1 1 d . . .
H15 H -0.1069 -0.0032 -0.4193 0.021 Uiso 1 1 calc R . .
C16 C -0.1714(3) 0.1462(3) -0.37249(13) 0.0196(6) Uani 1 1 d . . .
H16A H -0.1935 0.1682 -0.3290 0.024 Uiso 1 1 calc R . .
H16B H -0.0854 0.2318 -0.3839 0.024 Uiso 1 1 calc R . .
C17 C -0.3097(3) 0.1151(3) -0.41831(14) 0.0272(7) Uani 1 1 d . . .
H17A H -0.3371 0.1996 -0.4156 0.033 Uiso 1 1 calc R . .
H17B H -0.2850 0.0998 -0.4621 0.033 Uiso 1 1 calc R . .
C18 C -0.4437(3) -0.0184(3) -0.40331(15) 0.0302(7) Uani 1 1 d . . .
H18A H -0.5304 -0.0381 -0.4345 0.036 Uiso 1 1 calc R . .
H18B H -0.4739 -0.0004 -0.3609 0.036 Uiso 1 1 calc R . .
C19 C -0.4032(3) -0.1502(3) -0.40503(14) 0.0277(7) Uani 1 1 d . . .
H19A H -0.4895 -0.2342 -0.3927 0.033 Uiso 1 1 calc R . .
H19B H -0.3838 -0.1745 -0.4487 0.033 Uiso 1 1 calc R . .
C20 C -0.2641(3) -0.1216(3) -0.36055(13) 0.0201(6) Uani 1 1 d . . .
H20A H -0.2370 -0.2062 -0.3649 0.024 Uiso 1 1 calc R . .
H20B H -0.2877 -0.1091 -0.3164 0.024 Uiso 1 1 calc R . .
C21 C -0.2644(3) 0.0045(3) -0.01792(12) 0.0176(6) Uani 1 1 d . . .
C22 C -0.3483(3) 0.0659(3) -0.05315(12) 0.0206(6) Uani 1 1 d . . .
H22 H -0.3367 0.1621 -0.0410 0.025 Uiso 1 1 calc R . .
C23 C -0.4479(3) -0.0127(3) -0.10543(13) 0.0192(6) Uani 1 1 d . . .
H23 H -0.5021 0.0320 -0.1278 0.023 Uiso 1 1 calc R . .
C24 C -0.4706(3) -0.1571(3) -0.12623(13) 0.0211(6) Uani 1 1 d . . .
C25 C -0.3866(3) -0.2200(3) -0.09093(13) 0.0229(6) Uani 1 1 d . . .
H25 H -0.3986 -0.3162 -0.1035 0.028 Uiso 1 1 calc R . .
C26 C -0.2858(3) -0.1420(3) -0.03770(12) 0.0201(6) Uani 1 1 d . . .
H26 H -0.2321 -0.1867 -0.0149 0.024 Uiso 1 1 calc R . .
C27 C -0.1522(3) 0.0897(3) 0.03544(13) 0.0277(7) Uani 1 1 d . . .
H27A H -0.1239 0.1932 0.0322 0.042 Uiso 1 1 calc R . .
H27B H -0.0622 0.0682 0.0337 0.042 Uiso 1 1 calc R . .
H27C H -0.1965 0.0641 0.0755 0.042 Uiso 1 1 calc R . .
C28 C -0.5775(3) -0.2334(3) -0.18453(14) 0.0277(7) Uani 1 1 d . . .
H28 H -0.5813 -0.1567 -0.2108 0.033 Uiso 1 1 calc R . .
C29 C -0.7365(3) -0.3131(3) -0.16380(14) 0.0266(7) Uani 1 1 d . . .
H29A H -0.8066 -0.3627 -0.2010 0.040 Uiso 1 1 calc R . .
H29B H -0.7692 -0.2433 -0.1420 0.040 Uiso 1 1 calc R . .
H29C H -0.7353 -0.3842 -0.1351 0.040 Uiso 1 1 calc R . .
C30 C -0.5252(4) -0.3307(3) -0.22513(15) 0.0338(7) Uani 1 1 d . . .
H30A H -0.4237 -0.2742 -0.2373 0.051 Uiso 1 1 calc R . .
H30B H -0.5950 -0.3716 -0.2632 0.051 Uiso 1 1 calc R . .
H30C H -0.5231 -0.4091 -0.2012 0.051 Uiso 1 1 calc R . .
C31 C -0.2658(3) -0.5437(3) -0.14257(14) 0.0248(7) Uani 1 1 d . . .
C32 C -0.1583(4) -0.4714(3) -0.09333(16) 0.0355(8) Uani 1 1 d . . .
H32 H -0.0570 -0.4168 -0.1020 0.043 Uiso 1 1 calc R . .
C33 C -0.1962(5) -0.4773(3) -0.03087(17) 0.0461(9) Uani 1 1 d . . .
H33 H -0.1213 -0.4270 0.0028 0.055 Uiso 1 1 calc R . .
C34 C -0.3448(5) -0.5576(4) -0.01837(18) 0.0482(10) Uani 1 1 d . . .
H34 H -0.3723 -0.5619 0.0239 0.058 Uiso 1 1 calc R . .
C35 C -0.4499(4) -0.6298(4) -0.0672(2) 0.0464(10) Uani 1 1 d . . .
H35 H -0.5512 -0.6847 -0.0588 0.056 Uiso 1 1 calc R . .
C36 C -0.4120(3) -0.6247(3) -0.12809(17) 0.0346(8) Uani 1 1 d . . .
H36 H -0.4872 -0.6775 -0.1613 0.041 Uiso 1 1 calc R . .
C37 C -0.2272(4) -0.5336(4) -0.21028(15) 0.0406(8) Uani 1 1 d . . .
H37A H -0.2825 -0.4850 -0.2320 0.061 Uiso 1 1 calc R . .
H37B H -0.2557 -0.6311 -0.2314 0.061 Uiso 1 1 calc R . .
H37C H -0.1184 -0.4781 -0.2114 0.061 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
Ru1 C2 2.159(2) . ?
Ru1 C1 2.172(2) . ?
Ru1 P1 2.3133(7) . ?
Ru1 Cl4 2.3948(6) . ?
Ru1 Cl2 2.4513(7) . ?
Ru1 Cl1 2.4878(6) . ?
Ru1 Cl3 2.5356(6) . ?
Ru2 C25 2.149(3) . ?
Ru2 C23 2.155(2) . ?
Ru2 C24 2.173(3) . ?
Ru2 C26 2.176(2) . ?
Ru2 C22 2.178(2) . ?
Ru2 C21 2.205(2) . ?
Ru2 Cl2 2.4152(6) . ?
Ru2 Cl1 2.4281(6) . ?
Ru2 Cl3 2.4396(7) . ?
P1 C15 1.861(3) . ?
P1 C9 1.884(2) . ?
P1 C3 1.885(2) . ?
C1 C2 1.386(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.539(3) . ?
C3 C8 1.544(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.540(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.539(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.543(3) . ?
C9 C14 1.547(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.538(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.541(3) . ?
C15 C20 1.544(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.420(3) . ?
C21 C26 1.441(4) . ?
C21 C27 1.487(4) . ?
C22 C23 1.400(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.432(4) . ?
C24 C28 1.520(4) . ?
C25 C26 1.418(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.513(4) . ?
C28 C29 1.532(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.377(4) . ?
C31 C36 1.390(4) . ?
C31 C37 1.507(4) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
