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#$Date: 2017-02-15 12:45:15 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062349.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_4062349
loop_
_publ_author_name
'Burgio, James'
'Yardy, Nicholas M.'
'Petersen, Jeffrey L.'
'Lemke, Frederick R.'
_publ_section_title
;
 Facile Synthesis and Structures of η⁶-Arene Bis(silyl) Complexes of
 Ruthenium(II): (η⁶-arene)Ru(PPh₃)(SiX₃)₂
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4928
_journal_page_last               4932
_journal_paper_doi               10.1021/om034009w
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C26 H27 Cl4 P Ru Si2'
_chemical_formula_weight         669.50
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.102(4)
_cell_length_b                   12.639(3)
_cell_length_c                   11.546(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2787.6(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.595
_refine_ls_R_factor_obs          0.0340
_refine_ls_wR_factor_obs         0.0668
_cod_original_sg_symbol_H-M      'P ? ? ?'
_cod_database_code               4062349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 0.81137(2) 0.77411(3) 0.99955(3) 0.02571(9) Uani 1 d . .
Cl1 Cl 0.85375(9) 0.50004(11) 0.9090(2) 0.0623(5) Uani 1 d . .
Cl2 Cl 0.74269(8) 0.62469(12) 0.7510(2) 0.0573(4) Uani 1 d . .
Cl3 Cl 1.00142(8) 0.84686(14) 0.90900(14) 0.0604(4) Uani 1 d . .
Cl4 Cl 0.96177(8) 0.86569(13) 1.18006(13) 0.0534(4) Uani 1 d . .
P P 0.80570(7) 0.91929(9) 0.87395(10) 0.0258(3) Uani 1 d . .
Si1 Si 0.83495(9) 0.65612(11) 0.84789(13) 0.0338(3) Uani 1 d . .
Si2 Si 0.93330(7) 0.77912(12) 1.02863(10) 0.0353(4) Uani 1 d . .
C1 C 0.7165(3) 0.8356(5) 1.1058(5) 0.053(2) Uani 1 d . .
H1A H 0.6925(3) 0.8991(5) 1.0965(5) 0.063 Uiso 1 calc R .
C2 C 0.7742(3) 0.8310(4) 1.1797(5) 0.0476(15) Uani 1 d . .
H2A H 0.7881(3) 0.8907(4) 1.2210(5) 0.057 Uiso 1 calc R .
C3 C 0.8100(3) 0.7385(5) 1.1910(4) 0.0478(14) Uani 1 d . .
H3A H 0.8491(3) 0.7353(5) 1.2391(4) 0.057 Uiso 1 calc R .
C4 C 0.7883(4) 0.6471(5) 1.1300(5) 0.050(2) Uani 1 d . .
H4A H 0.8123(4) 0.5838(5) 1.1399(5) 0.060 Uiso 1 calc R .
C5 C 0.7313(3) 0.6512(5) 1.0553(5) 0.050(2) Uani 1 d . .
H5A H 0.7182(3) 0.5920(5) 1.0127(5) 0.061 Uiso 1 calc R .
C6 C 0.6943(3) 0.7454(5) 1.0455(5) 0.055(2) Uani 1 d . .
H6A H 0.6547(3) 0.7486(5) 0.9988(5) 0.065 Uiso 1 calc R .
C7 C 0.9038(3) 0.6649(4) 0.7303(4) 0.0415(13) Uani 1 d . .
H7A H 0.9005(11) 0.6040(14) 0.6808(17) 0.050 Uiso 1 calc R .
H7B H 0.9495(3) 0.6671(26) 0.7651(4) 0.050 Uiso 1 calc R .
H7C H 0.8965(11) 0.7279(14) 0.6855(18) 0.050 Uiso 1 calc R .
C8 C 0.9808(2) 0.6491(3) 1.0612(4) 0.0275(11) Uani 1 d . .
H8A H 1.0276(5) 0.6639(4) 1.0868(23) 0.033 Uiso 1 calc R .
H8B H 0.9825(13) 0.6065(10) 0.9924(7) 0.033 Uiso 1 calc R .
H8C H 0.9562(8) 0.6115(11) 1.1209(17) 0.033 Uiso 1 calc R .
C9 C 0.8489(2) 1.0436(4) 0.9186(5) 0.0293(12) Uani 1 d . .
C10 C 0.8696(3) 1.0556(4) 1.0325(4) 0.0341(13) Uani 1 d . .
H10A H 0.8637(3) 1.0000(4) 1.0843(4) 0.041 Uiso 1 calc R .
C11 C 0.8991(3) 1.1500(4) 1.0705(5) 0.0482(15) Uani 1 d . .
H11A H 0.9139(3) 1.1570(4) 1.1469(5) 0.058 Uiso 1 calc R .
C12 C 0.9061(3) 1.2328(4) 0.9942(8) 0.0559(14) Uani 1 d . .
H12A H 0.9243(3) 1.2970(4) 1.0195(8) 0.067 Uiso 1 calc R .
C13 C 0.8864(3) 1.2210(4) 0.8814(5) 0.053(2) Uani 1 d . .
H13A H 0.8929(3) 1.2765(4) 0.8296(5) 0.064 Uiso 1 calc R .
C14 C 0.8572(3) 1.1278(4) 0.8434(5) 0.0422(14) Uani 1 d . .
H14A H 0.8429(3) 1.1215(4) 0.7667(5) 0.051 Uiso 1 calc R .
C15 C 0.7131(2) 0.9638(4) 0.8670(4) 0.0290(11) Uani 1 d . .
C16 C 0.6922(3) 1.0594(4) 0.9154(4) 0.0390(12) Uani 1 d . .
H16A H 0.7253(3) 1.1034(4) 0.9493(4) 0.047 Uiso 1 calc R .
C17 C 0.6219(3) 1.0900(5) 0.9136(5) 0.048(2) Uani 1 d . .
H17A H 0.6080(3) 1.1533(5) 0.9478(5) 0.058 Uiso 1 calc R .
C18 C 0.5735(3) 1.0257(5) 0.8607(6) 0.057(2) Uani 1 d . .
H18A H 0.5271(3) 1.0475(5) 0.8552(6) 0.069 Uiso 1 calc R .
C19 C 0.5931(3) 0.9294(5) 0.8159(6) 0.054(2) Uani 1 d . .
H19A H 0.5598(3) 0.8857(5) 0.7819(6) 0.065 Uiso 1 calc R .
C20 C 0.6611(3) 0.8981(4) 0.8211(5) 0.0412(13) Uani 1 d . .
H20A H 0.6734(3) 0.8315(4) 0.7936(5) 0.049 Uiso 1 calc R .
C21 C 0.8312(2) 0.9101(4) 0.7193(4) 0.0282(11) Uani 1 d . .
C22 C 0.8978(3) 0.9391(4) 0.6853(5) 0.0390(13) Uani 1 d . .
H22A H 0.9293(3) 0.9648(4) 0.7400(5) 0.047 Uiso 1 calc R .
C23 C 0.9180(3) 0.9305(5) 0.5719(5) 0.049(2) Uani 1 d . .
H23A H 0.9630(3) 0.9509(5) 0.5509(5) 0.058 Uiso 1 calc R .
C24 C 0.8729(3) 0.8921(4) 0.4877(5) 0.0497(15) Uani 1 d . .
H24A H 0.8872(3) 0.8859(4) 0.4111(5) 0.060 Uiso 1 calc R .
C25 C 0.8073(3) 0.8641(4) 0.5202(5) 0.0439(14) Uani 1 d . .
H25A H 0.7764(3) 0.8387(4) 0.4645(5) 0.053 Uiso 1 calc R .
C26 C 0.7851(3) 0.8720(4) 0.6340(4) 0.0339(12) Uani 1 d . .
H26A H 0.7398(3) 0.8523(4) 0.6540(4) 0.041 Uiso 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
Ru C4 2.245(5) . ?
Ru C3 2.256(5) . ?
Ru C5 2.273(6) . ?
Ru C2 2.313(5) . ?
Ru C1 2.323(5) . ?
Ru C6 2.327(6) . ?
Ru P 2.3413(13) . ?
Ru Si1 2.344(2) . ?
Ru Si2 2.354(2) . ?
Cl1 Si1 2.125(2) . ?
Cl2 Si1 2.125(2) . ?
Cl3 Si2 2.082(2) . ?
Cl4 Si2 2.133(2) . ?
P C9 1.848(5) . ?
P C21 1.854(5) . ?
P C15 1.858(5) . ?
Si1 C7 1.894(5) . ?
Si2 C8 1.915(4) . ?
C1 C2 1.395(9) . ?
C1 C6 1.402(9) . ?
C2 C3 1.362(8) . ?
C3 C4 1.415(8) . ?
C4 C5 1.390(9) . ?
C5 C6 1.389(8) . ?
C9 C10 1.381(7) . ?
C9 C14 1.384(7) . ?
C10 C11 1.390(7) . ?
C11 C12 1.375(9) . ?
C12 C13 1.364(10) . ?
C13 C14 1.374(7) . ?
C15 C16 1.390(7) . ?
C15 C20 1.399(7) . ?
C16 C17 1.397(7) . ?
C17 C18 1.373(9) . ?
C18 C19 1.374(9) . ?
C19 C20 1.360(7) . ?
C21 C22 1.382(7) . ?
C21 C26 1.406(7) . ?
C22 C23 1.369(7) . ?
C23 C24 1.387(8) . ?
C24 C25 1.354(8) . ?
C25 C26 1.385(7) . ?
