#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178494 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060503.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_4060503
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         'C28 H47 Cl5 P Ru2, C Cl4'
_chemical_formula_sum            'C29 H47 Cl9 P Ru2'
_chemical_formula_weight         947.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.213(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3160(16)
_cell_length_b                   10.0742(7)
_cell_length_c                   21.2411(16)
_cell_measurement_temperature    140(2)
_cell_volume                     3830.9(5)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.643
_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/c'
_cod_database_code               4060503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.16545(2) -0.07634(4) 0.20844(2) 0.01620(10) Uani 1 1 d . . .
Ru2 Ru -0.00306(2) 0.05307(4) 0.13342(2) 0.01820(11) Uani 1 1 d . . .
Cl1 Cl 0.10665(6) 0.09460(11) 0.11732(6) 0.0218(3) Uani 1 1 d . . .
Cl2 Cl 0.09682(6) 0.04480(11) 0.25767(6) 0.0201(3) Uani 1 1 d . . .
Cl3 Cl 0.03507(7) -0.17553(11) 0.13448(7) 0.0275(3) Uani 1 1 d . . .
Cl4 Cl 0.20594(7) -0.18400(12) 0.13647(7) 0.0274(3) Uani 1 1 d . . .
Cl5 Cl 0.19684(7) -0.24629(11) 0.29003(7) 0.0266(3) Uani 1 1 d . . .
P1 P 0.28304(6) 0.01559(11) 0.27931(7) 0.0142(3) Uani 1 1 d . . .
C1 C 0.3170(2) 0.0113(4) 0.3777(3) 0.0181(11) Uani 1 1 d . . .
H1 H 0.3396 -0.0787 0.3935 0.022 Uiso 1 1 calc R . .
C2 C 0.3806(3) 0.1104(5) 0.4205(3) 0.0221(12) Uani 1 1 d . . .
H2A H 0.3604 0.2019 0.4120 0.027 Uiso 1 1 calc R . .
H2B H 0.4188 0.1051 0.4042 0.027 Uiso 1 1 calc R . .
C3 C 0.4169(3) 0.0788(5) 0.5012(3) 0.0277(12) Uani 1 1 d . . .
H3A H 0.4397 -0.0107 0.5100 0.033 Uiso 1 1 calc R . .
H3B H 0.4571 0.1439 0.5280 0.033 Uiso 1 1 calc R . .
C4 C 0.3592(3) 0.0840(6) 0.5280(3) 0.0337(14) Uani 1 1 d . . .
H4A H 0.3829 0.0559 0.5787 0.040 Uiso 1 1 calc R . .
H4B H 0.3415 0.1765 0.5253 0.040 Uiso 1 1 calc R . .
C5 C 0.2933(3) -0.0051(5) 0.4843(3) 0.0303(13) Uani 1 1 d . . .
H5A H 0.2552 0.0070 0.5003 0.036 Uiso 1 1 calc R . .
H5B H 0.3100 -0.0987 0.4931 0.036 Uiso 1 1 calc R . .
C6 C 0.2576(3) 0.0234(5) 0.4038(3) 0.0227(12) Uani 1 1 d . . .
H6A H 0.2362 0.1139 0.3940 0.027 Uiso 1 1 calc R . .
H6B H 0.2166 -0.0405 0.3775 0.027 Uiso 1 1 calc R . .
C7 C 0.3575(2) -0.0731(4) 0.2677(2) 0.0145(10) Uani 1 1 d . . .
H7 H 0.3392 -0.0754 0.2150 0.017 Uiso 1 1 calc R . .
C8 C 0.4351(2) -0.0068(4) 0.2994(3) 0.0195(11) Uani 1 1 d . . .
H8A H 0.4602 -0.0133 0.3522 0.023 Uiso 1 1 calc R . .
H8B H 0.4294 0.0884 0.2862 0.023 Uiso 1 1 calc R . .
C9 C 0.4828(3) -0.0765(4) 0.2703(3) 0.0223(11) Uani 1 1 d . . .
H9A H 0.4592 -0.0646 0.2178 0.027 Uiso 1 1 calc R . .
H9B H 0.5330 -0.0352 0.2915 0.027 Uiso 1 1 calc R . .
C10 C 0.4906(3) -0.2235(5) 0.2878(3) 0.0274(13) Uani 1 1 d . . .
H10A H 0.5170 -0.2669 0.2643 0.033 Uiso 1 1 calc R . .
H10B H 0.5215 -0.2351 0.3400 0.033 Uiso 1 1 calc R . .
C11 C 0.4163(3) -0.2911(4) 0.2640(3) 0.0275(13) Uani 1 1 d . . .
H11A H 0.4250 -0.3836 0.2817 0.033 Uiso 1 1 calc R . .
H11B H 0.3891 -0.2941 0.2111 0.033 Uiso 1 1 calc R . .
C12 C 0.3677(3) -0.2197(4) 0.2911(3) 0.0185(11) Uani 1 1 d . . .
H12A H 0.3918 -0.2251 0.3439 0.022 Uiso 1 1 calc R . .
H12B H 0.3183 -0.2635 0.2716 0.022 Uiso 1 1 calc R . .
C13 C 0.2942(3) 0.1904(4) 0.2583(3) 0.0193(11) Uani 1 1 d . . .
H13 H 0.3457 0.2185 0.2940 0.023 Uiso 1 1 calc R . .
C14 C 0.2396(3) 0.2841(4) 0.2676(3) 0.0221(12) Uani 1 1 d . . .
H14A H 0.1876 0.2567 0.2348 0.027 Uiso 1 1 calc R . .
H14B H 0.2473 0.2773 0.3171 0.027 Uiso 1 1 calc R . .
C15 C 0.2509(3) 0.4280(5) 0.2520(3) 0.0386(15) Uani 1 1 d . . .
H15A H 0.2133 0.4853 0.2556 0.046 Uiso 1 1 calc R . .
H15B H 0.3011 0.4586 0.2879 0.046 Uiso 1 1 calc R . .
C16 C 0.2436(3) 0.4405(5) 0.1776(3) 0.0410(15) Uani 1 1 d . . .
H16A H 0.1921 0.4168 0.1416 0.049 Uiso 1 1 calc R . .
H16B H 0.2527 0.5337 0.1692 0.049 Uiso 1 1 calc R . .
C17 C 0.2982(3) 0.3512(5) 0.1684(3) 0.0393(15) Uani 1 1 d . . .
H17A H 0.3498 0.3803 0.2013 0.047 Uiso 1 1 calc R . .
H17B H 0.2905 0.3595 0.1189 0.047 Uiso 1 1 calc R . .
C18 C 0.2889(3) 0.2048(5) 0.1836(3) 0.0241(12) Uani 1 1 d . . .
H18A H 0.3284 0.1507 0.1813 0.029 Uiso 1 1 calc R . .
H18B H 0.2399 0.1716 0.1467 0.029 Uiso 1 1 calc R . .
C19 C -0.1191(3) -0.0024(5) 0.1002(3) 0.0264(13) Uani 1 1 d . . .
C20 C -0.0947(3) 0.0901(5) 0.1559(3) 0.0268(13) Uani 1 1 d . . .
H20 H -0.0991 0.0700 0.1975 0.032 Uiso 1 1 calc R . .
C21 C -0.0635(3) 0.2142(5) 0.1512(3) 0.0266(12) Uani 1 1 d . . .
H21 H -0.0486 0.2760 0.1892 0.032 Uiso 1 1 calc R . .
C22 C -0.0541(3) 0.2473(5) 0.0910(3) 0.0228(12) Uani 1 1 d . . .
C23 C -0.0780(3) 0.1507(5) 0.0355(3) 0.0264(12) Uani 1 1 d . . .
H23 H -0.0718 0.1685 -0.0053 0.032 Uiso 1 1 calc R . .
C24 C -0.1105(2) 0.0303(5) 0.0394(3) 0.0263(12) Uani 1 1 d . . .
H24 H -0.1270 -0.0305 0.0007 0.032 Uiso 1 1 calc R . .
C25 C -0.1492(3) -0.1353(5) 0.1066(3) 0.0432(16) Uani 1 1 d . . .
H25A H -0.1315 -0.1558 0.1572 0.065 Uiso 1 1 calc R . .
H25B H -0.1318 -0.2038 0.0852 0.065 Uiso 1 1 calc R . .
H25C H -0.2039 -0.1328 0.0817 0.065 Uiso 1 1 calc R . .
C26 C -0.0180(3) 0.3755(5) 0.0846(3) 0.0319(14) Uani 1 1 d . . .
H26 H 0.0122 0.3537 0.0600 0.038 Uiso 1 1 calc R . .
C27 C -0.0803(3) 0.4721(5) 0.0360(3) 0.0511(18) Uani 1 1 d . . .
H27A H -0.1133 0.4279 -0.0092 0.077 Uiso 1 1 calc R . .
H27B H -0.0579 0.5506 0.0265 0.077 Uiso 1 1 calc R . .
H27C H -0.1093 0.4992 0.0599 0.077 Uiso 1 1 calc R . .
C28 C 0.0340(3) 0.4399(5) 0.1555(3) 0.0414(15) Uani 1 1 d . . .
H28A H 0.0049 0.4726 0.1782 0.062 Uiso 1 1 calc R . .
H28B H 0.0601 0.5143 0.1473 0.062 Uiso 1 1 calc R . .
H28C H 0.0705 0.3745 0.1867 0.062 Uiso 1 1 calc R . .
Cl6 Cl 0.45037(10) 0.70807(17) 0.57581(11) 0.0703(5) Uani 1 1 d . . .
Cl7 Cl 0.33459(13) 0.62190(19) 0.43880(10) 0.0766(6) Uani 1 1 d . . .
Cl8 Cl 0.31801(13) 0.5919(3) 0.56257(11) 0.1309(12) Uani 1 1 d . . .
Cl9 Cl 0.4258(2) 0.4343(2) 0.54640(17) 0.1682(15) Uani 1 1 d . . .
C29 C 0.3826(4) 0.5880(6) 0.5304(3) 0.0565(19) Uani 1 1 d . . .
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 Cl5 2.3014(13) . ?
Ru1 Cl4 2.3192(12) . ?
Ru1 P1 2.3304(13) . ?
Ru1 Cl2 2.4300(11) . ?
Ru1 Cl1 2.4398(12) . ?
Ru1 Cl3 2.5588(13) . ?
Ru2 C23 2.149(5) . ?
Ru2 C20 2.163(4) . ?
Ru2 C24 2.164(5) . ?
Ru2 C21 2.172(4) . ?
Ru2 C19 2.190(5) . ?
Ru2 C22 2.199(5) . ?
Ru2 Cl3 2.4264(12) . ?
Ru2 Cl1 2.4454(11) . ?
Ru2 Cl2 2.4548(13) . ?
P1 C13 1.856(4) . ?
P1 C1 1.867(5) . ?
P1 C7 1.871(4) . ?
C1 C2 1.544(6) . ?
C1 C6 1.551(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.544(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.537(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.541(6) . ?
C7 C8 1.542(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.544(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.538(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(6) . ?
C13 C18 1.547(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.529(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.511(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.540(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.400(7) . ?
C19 C24 1.421(7) . ?
C19 C25 1.505(7) . ?
C20 C21 1.427(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(7) . ?
C22 C26 1.523(6) . ?
C23 C24 1.402(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.516(7) . ?
C26 C27 1.543(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl6 C29 1.741(6) . ?
Cl7 C29 1.750(6) . ?
Cl8 C29 1.743(7) . ?
Cl9 C29 1.733(7) . ?
