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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062813.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_4062813
loop_
_publ_author_name
'Jesœs R. Berenguer'
'Mar’a Bernechea'
'Juan ForniŽs'
'Ana Garc’a'
'Elena Lalinde'
_publ_section_title
;
(p-cymene)Ruthenium(II)(diphenylphosphino)alkyne Complexes: Preparation
of (m-Cl)(m-PPh2CCR) Bridged Ru/Pt Heterobimetallic Complexes.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049676j
_journal_year                    2004
_chemical_formula_sum            'C31 H31 Cl2 P Ru'
_chemical_formula_weight         606.5
_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                94.2310(10)
_cell_angle_beta                 100.5360(10)
_cell_angle_gamma                99.1860(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3190(2)
_cell_length_b                   11.7550(2)
_cell_length_c                   12.9270(3)
_cell_measurement_temperature    173.0(10)
_cell_volume                     1366.60(5)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.474
_cod_database_code               4062813
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 0.054057(19) 0.807781(14) 0.384482(13) 0.01942(6) Uani 1 1 d . . .
P1 P 0.00378(6) 0.70385(5) 0.21761(4) 0.01932(12) Uani 1 1 d . . .
Cl1 Cl -0.18687(6) 0.85759(5) 0.33124(4) 0.02759(13) Uani 1 1 d . . .
Cl2 Cl 0.15557(7) 0.97194(5) 0.30293(4) 0.02846(13) Uani 1 1 d . . .
C1 C -0.1216(3) 0.5737(2) 0.21249(18) 0.0257(5) Uani 1 1 d . . .
C2 C -0.1939(3) 0.4797(2) 0.21256(18) 0.0279(5) Uani 1 1 d . . .
C3 C -0.2702(3) 0.3630(2) 0.20842(19) 0.0284(5) Uani 1 1 d . . .
C4 C -0.3857(3) 0.3341(2) 0.26113(19) 0.0328(6) Uani 1 1 d . . .
H4 H -0.4183 0.3918 0.2992 0.039 Uiso 1 1 calc R . .
C5 C -0.4527(3) 0.2190(2) 0.25692(19) 0.0352(6) Uani 1 1 d . . .
H5 H -0.5303 0.2007 0.2923 0.042 Uiso 1 1 calc R . .
C6 C -0.4069(3) 0.1311(2) 0.2016(2) 0.0343(6) Uani 1 1 d . . .
C7 C -0.2934(3) 0.1614(2) 0.1487(3) 0.0554(9) Uani 1 1 d . . .
H7 H -0.2612 0.1036 0.1104 0.066 Uiso 1 1 calc R . .
C8 C -0.2262(3) 0.2746(2) 0.1508(3) 0.0533(9) Uani 1 1 d . . .
H8 H -0.1507 0.2924 0.1134 0.064 Uiso 1 1 calc R . .
C9 C -0.4786(3) 0.0070(2) 0.1986(3) 0.0488(8) Uani 1 1 d . . .
H9A H -0.5254 -0.0225 0.1271 0.073 Uiso 1 1 calc R . .
H9B H -0.5517 0.002 0.2424 0.073 Uiso 1 1 calc R . .
H9C H -0.4046 -0.0378 0.2243 0.073 Uiso 1 1 calc R . .
C10 C -0.0788(2) 0.76697(18) 0.10133(16) 0.0220(5) Uani 1 1 d . . .
C11 C -0.2298(3) 0.7617(2) 0.07708(18) 0.0284(5) Uani 1 1 d . . .
H11 H -0.2888 0.7261 0.1204 0.034 Uiso 1 1 calc R . .
C12 C -0.2950(3) 0.8084(2) -0.01047(19) 0.0353(6) Uani 1 1 d . . .
H12 H -0.3973 0.8044 -0.0259 0.042 Uiso 1 1 calc R . .
C13 C -0.2078(3) 0.8614(2) -0.07559(19) 0.0342(6) Uani 1 1 d . . .
H13 H -0.2513 0.8925 -0.1351 0.041 Uiso 1 1 calc R . .
C14 C -0.0569(3) 0.8676(2) -0.05171(19) 0.0337(6) Uani 1 1 d . . .
H14 H 0.0017 0.903 -0.0954 0.04 Uiso 1 1 calc R . .
C15 C 0.0090(3) 0.8216(2) 0.03697(18) 0.0286(5) Uani 1 1 d . . .
H15 H 0.1115 0.8273 0.0533 0.034 Uiso 1 1 calc R . .
C16 C 0.1621(2) 0.65051(18) 0.17946(17) 0.0223(5) Uani 1 1 d . . .
C17 C 0.2995(3) 0.7225(2) 0.2047(2) 0.0331(6) Uani 1 1 d . . .
H17 H 0.3079 0.7965 0.2386 0.04 Uiso 1 1 calc R . .
C18 C 0.4243(3) 0.6857(2) 0.1800(2) 0.0423(7) Uani 1 1 d . . .
H18 H 0.516 0.7347 0.1975 0.051 Uiso 1 1 calc R . .
C19 C 0.4118(3) 0.5757(2) 0.1292(2) 0.0417(7) Uani 1 1 d . . .
H19 H 0.4953 0.5501 0.1131 0.05 Uiso 1 1 calc R . .
C20 C 0.2757(3) 0.5046(2) 0.1027(2) 0.0451(7) Uani 1 1 d . . .
H20 H 0.2673 0.4312 0.0675 0.054 Uiso 1 1 calc R . .
C21 C 0.1510(3) 0.5407(2) 0.1278(2) 0.0343(6) Uani 1 1 d . . .
H21 H 0.0596 0.4914 0.11 0.041 Uiso 1 1 calc R . .
C22 C 0.4265(3) 0.8365(3) 0.4621(2) 0.0423(7) Uani 1 1 d . . .
H22A H 0.4959 0.8545 0.5282 0.064 Uiso 1 1 calc R . .
H22B H 0.4286 0.9038 0.4242 0.064 Uiso 1 1 calc R . .
H22C H 0.4529 0.7747 0.4206 0.064 Uiso 1 1 calc R . .
C23 C 0.2729(3) 0.7994(2) 0.48266(18) 0.0290(5) Uani 1 1 d . . .
C24 C 0.2048(3) 0.8793(2) 0.53811(17) 0.0293(5) Uani 1 1 d . . .
H24 H 0.2568 0.9539 0.561 0.035 Uiso 1 1 calc R . .
C25 C 0.0645(3) 0.8484(2) 0.55830(17) 0.0275(5) Uani 1 1 d . . .
H25 H 0.0247 0.902 0.5958 0.033 Uiso 1 1 calc R . .
C26 C -0.0216(3) 0.7353(2) 0.52271(17) 0.0265(5) Uani 1 1 d . . .
C27 C 0.0449(3) 0.65436(19) 0.46955(17) 0.0264(5) Uani 1 1 d . . .
H27 H -0.0067 0.5795 0.4473 0.032 Uiso 1 1 calc R . .
C28 C 0.1902(3) 0.6871(2) 0.45007(18) 0.0291(5) Uani 1 1 d . . .
H28 H 0.232 0.633 0.4148 0.035 Uiso 1 1 calc R . .
C29 C -0.1755(3) 0.7064(2) 0.5463(2) 0.0340(6) Uani 1 1 d . . .
H29 H -0.2199 0.7764 0.5414 0.041 Uiso 1 1 calc R . .
C30 C -0.1597(4) 0.6778(3) 0.6609(2) 0.0525(8) Uani 1 1 d . . .
H30A H -0.1107 0.6121 0.6692 0.079 Uiso 1 1 calc R . .
H30B H -0.2562 0.66 0.6781 0.079 Uiso 1 1 calc R . .
H30C H -0.1022 0.7432 0.7073 0.079 Uiso 1 1 calc R . .
C31 C -0.2788(3) 0.6102(2) 0.4700(2) 0.0424(7) Uani 1 1 d . . .
H31A H -0.2871 0.6314 0.3991 0.064 Uiso 1 1 calc R . .
H31B H -0.375 0.5988 0.4883 0.064 Uiso 1 1 calc R . .
H31C H -0.2394 0.5396 0.4744 0.064 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 C28 2.168(2) . ?
Ru1 C27 2.179(2) . ?
Ru1 C26 2.216(2) . ?
Ru1 C23 2.217(2) . ?
Ru1 C24 2.232(2) . ?
Ru1 C25 2.244(2) . ?
Ru1 P1 2.3289(6) . ?
Ru1 Cl1 2.4024(6) . ?
Ru1 Cl2 2.4109(6) . ?
P1 C1 1.760(2) . ?
P1 C10 1.824(2) . ?
P1 C16 1.825(2) . ?
C1 C2 1.198(3) . ?
C2 C3 1.434(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.391(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.93 . ?
C5 C6 1.379(4) . ?
C5 H5 0.93 . ?
C6 C7 1.377(4) . ?
C6 C9 1.499(3) . ?
C7 C8 1.373(4) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.375(3) . ?
C10 C15 1.391(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.93 . ?
C12 C13 1.387(4) . ?
C12 H12 0.93 . ?
C13 C14 1.372(3) . ?
C13 H13 0.93 . ?
C14 C15 1.387(3) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C17 1.386(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.93 . ?
C18 C19 1.385(4) . ?
C18 H18 0.93 . ?
C19 C20 1.373(4) . ?
C19 H19 0.93 . ?
C20 C21 1.382(3) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 C23 1.506(3) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C28 1.409(3) . ?
C23 C24 1.434(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.93 . ?
C25 C26 1.435(3) . ?
C25 H25 0.93 . ?
C26 C27 1.417(3) . ?
C26 C29 1.512(3) . ?
C27 C28 1.421(3) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C31 1.523(4) . ?
C29 C30 1.529(3) . ?
C29 H29 0.98 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
