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#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061329.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_4061329
loop_
_publ_author_name
'Pinto, P.'
'Marconi, G.'
'Heinemann, F. W.'
'Zenneck, U.'
_publ_section_title
;
 Diastereoselective Formation of Chiral-At-Metal P-Tethered
Arene Ruthenium(II) Complexes.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0305768
_journal_year                    2004
_chemical_formula_moiety         'C22 H23 Cl2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C23 H25 Cl4 P Ru'
_chemical_formula_weight         575.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.689(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3565(1)
_cell_length_b                   8.3648(1)
_cell_length_c                   14.5157(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1210.65(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.578
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.080671(19) 0.38083(2) 0.875718(12) 0.01032(5) Uani 1 1 d . . .
Cl1 Cl 0.86020(7) 0.34305(7) 0.89653(4) 0.01498(14) Uani 1 1 d . . .
Cl2 Cl 0.99997(7) 0.63455(7) 0.80093(5) 0.01620(13) Uani 1 1 d . . .
P1 P 1.00631(7) 0.26845(8) 0.72448(4) 0.01077(13) Uani 1 1 d . . .
C1 C 1.1633(3) 0.2166(4) 0.99497(19) 0.0175(6) Uani 1 1 d . . .
C2 C 1.1688(3) 0.3731(5) 1.03555(17) 0.0218(5) Uani 1 1 d . . .
C3 C 1.2295(3) 0.4987(4) 1.0004(2) 0.0212(6) Uani 1 1 d . . .
C4 C 1.2857(3) 0.4689(3) 0.9220(2) 0.0170(6) Uani 1 1 d . . .
C5 C 1.2874(3) 0.3133(3) 0.8851(2) 0.0139(5) Uani 1 1 d . . .
C6 C 1.2256(3) 0.1831(3) 0.92143(18) 0.0142(5) Uani 1 1 d . . .
C7 C 1.2268(3) 0.0149(3) 0.88308(19) 0.0160(5) Uani 1 1 d . . .
C8 C 1.1784(3) 0.0013(3) 0.7732(2) 0.0165(6) Uani 1 1 d . . .
C9 C 1.0324(3) 0.0514(3) 0.73013(19) 0.0149(5) Uani 1 1 d . . .
C10 C 1.3699(4) -0.0520(4) 0.9198(2) 0.0265(7) Uani 1 1 d . . .
C11 C 0.8305(3) 0.2870(3) 0.65705(18) 0.0139(5) Uani 1 1 d . . .
C12 C 0.7915(3) 0.3837(5) 0.57576(17) 0.0210(5) Uani 1 1 d . . .
C13 C 0.6579(3) 0.3878(6) 0.5224(2) 0.0306(7) Uani 1 1 d . . .
C14 C 0.5618(4) 0.3012(4) 0.5502(2) 0.0324(8) Uani 1 1 d . . .
C15 C 0.5979(3) 0.2094(4) 0.6328(2) 0.0257(7) Uani 1 1 d . . .
C16 C 0.7320(3) 0.2008(3) 0.6864(2) 0.0188(6) Uani 1 1 d . . .
C21 C 1.0949(3) 0.3331(3) 0.63743(18) 0.0140(5) Uani 1 1 d . . .
C22 C 1.0759(3) 0.2490(4) 0.5501(2) 0.0191(6) Uani 1 1 d . . .
C23 C 1.1400(4) 0.3010(4) 0.4835(2) 0.0253(7) Uani 1 1 d . . .
C24 C 1.2232(3) 0.4332(4) 0.5020(2) 0.0263(7) Uani 1 1 d . . .
C25 C 1.2438(3) 0.5147(4) 0.5878(2) 0.0242(7) Uani 1 1 d . . .
C26 C 1.1786(3) 0.4648(4) 0.6554(2) 0.0181(6) Uani 1 1 d . . .
C30 C 0.3546(3) 0.1093(4) 0.2573(2) 0.0228(6) Uani 1 1 d . . .
Cl31 Cl 0.36100(10) 0.31317(10) 0.28960(6) 0.0392(2) Uani 1 1 d . . .
Cl32 Cl 0.46917(9) 0.06481(13) 0.19106(7) 0.0433(2) Uani 1 1 d . . .
H1 H 1.112(4) 0.136(5) 1.014(3) 0.050 Uiso 1 1 d . . .
H2 H 1.125(4) 0.396(6) 1.080(3) 0.050 Uiso 1 1 d . . .
H3 H 1.215(4) 0.601(5) 1.020(3) 0.050 Uiso 1 1 d . . .
H4 H 1.324(4) 0.550(5) 0.894(3) 0.050 Uiso 1 1 d . . .
H5 H 1.324(4) 0.296(5) 0.832(3) 0.050 Uiso 1 1 d . . .
H7 H 1.169(4) -0.040(5) 0.911(3) 0.050 Uiso 1 1 d . . .
H8A H 1.190(4) -0.106(7) 0.760(3) 0.050 Uiso 1 1 d . . .
H8B H 1.238(4) 0.066(5) 0.737(3) 0.050 Uiso 1 1 d . . .
H9A H 0.976(4) 0.010(5) 0.767(3) 0.050 Uiso 1 1 d . . .
H9B H 0.997(4) 0.020(5) 0.665(3) 0.050 Uiso 1 1 d . . .
H10A H 1.369(4) -0.160(6) 0.898(3) 0.050 Uiso 1 1 d . . .
H10B H 1.434(5) 0.012(5) 0.897(3) 0.050 Uiso 1 1 d . . .
H10C H 1.406(4) -0.056(5) 0.985(3) 0.050 Uiso 1 1 d . . .
H12 H 0.855(4) 0.431(5) 0.556(3) 0.050 Uiso 1 1 d . . .
H13 H 0.634(4) 0.449(5) 0.473(3) 0.050 Uiso 1 1 d . . .
H14 H 0.473(5) 0.303(5) 0.517(3) 0.050 Uiso 1 1 d . . .
H15 H 0.534(4) 0.163(5) 0.651(3) 0.050 Uiso 1 1 d . . .
H16 H 0.761(4) 0.128(5) 0.744(3) 0.050 Uiso 1 1 d . . .
H22 H 1.014(4) 0.165(5) 0.539(3) 0.050 Uiso 1 1 d . . .
H23 H 1.126(4) 0.249(5) 0.429(3) 0.050 Uiso 1 1 d . . .
H24 H 1.267(4) 0.469(5) 0.456(3) 0.050 Uiso 1 1 d . . .
H25 H 1.292(4) 0.603(6) 0.598(3) 0.050 Uiso 1 1 d . . .
H26 H 1.198(4) 0.520(5) 0.715(3) 0.050 Uiso 1 1 d . . .
H30A H 0.269(5) 0.089(6) 0.221(3) 0.050 Uiso 1 1 d . . .
H30B H 0.379(4) 0.047(5) 0.314(3) 0.050 Uiso 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 C4 2.175(3) . ?
Ru1 C5 2.183(3) . ?
Ru1 C1 2.194(3) . ?
Ru1 C6 2.212(3) . ?
Ru1 C2 2.253(2) . ?
Ru1 C3 2.262(3) . ?
Ru1 P1 2.3199(6) . ?
Ru1 Cl1 2.4037(7) . ?
Ru1 Cl2 2.4271(6) . ?
P1 C11 1.826(3) . ?
P1 C21 1.832(3) . ?
P1 C9 1.834(3) . ?
C1 C6 1.417(4) . ?
C1 C2 1.431(5) . ?
C1 H1 0.95(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.90(4) . ?
C3 C4 1.434(4) . ?
C3 H3 0.93(5) . ?
C4 C5 1.409(4) . ?
C4 H4 0.93(4) . ?
C5 C6 1.435(4) . ?
C5 H5 0.95(4) . ?
C6 C7 1.514(4) . ?
C7 C10 1.538(4) . ?
C7 C8 1.541(4) . ?
C7 H7 0.93(4) . ?
C8 C9 1.530(4) . ?
C8 H8A 0.93(5) . ?
C8 H8B 1.06(4) . ?
C9 H9A 0.96(5) . ?
C9 H9B 0.96(4) . ?
C10 H10A 0.96(5) . ?
C10 H10B 0.98(5) . ?
C10 H10C 0.93(4) . ?
C11 C12 1.397(4) . ?
C11 C16 1.405(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.88(4) . ?
C13 C14 1.377(6) . ?
C13 H13 0.86(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.92(5) . ?
C15 C16 1.399(4) . ?
C15 H15 0.88(4) . ?
C16 H16 1.01(4) . ?
C21 C26 1.383(4) . ?
C21 C22 1.416(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.94(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.89(4) . ?
C24 C25 1.384(5) . ?
C24 H24 0.95(4) . ?
C25 C26 1.397(4) . ?
C25 H25 0.88(5) . ?
C26 H26 0.95(4) . ?
C30 Cl32 1.757(3) . ?
C30 Cl31 1.765(3) . ?
C30 H30A 0.92(5) . ?
C30 H30B 0.95(4) . ?
