data_4060315
_journal_name_full  'Organometallics'
_journal_year       2005
_publ_section_title
;
Binding of organometallic ruthenium(II) and osmium(II) complexes to
an oligonucleotide: a combined mass spectometric and theoretical study.
;
loop_
_publ_author_name
  'Dorcier, Antoine'
  'Dyson, Paul J.'
  'Gossens, Christian'
  'Rothlisberger, Ursula'
  'Scopelliti, Rosario'
_chemical_formula_moiety 'C17 H29 Cl2 N3 P Ru, 0.5(C H4 O), Cl'
_chemical_formula_sum 'C17.50 H31 Cl3 N3 O0.50 P Ru'
_chemical_formula_weight  529.84
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  13.4320(13)
_cell_length_b  10.5988(10)
_cell_length_c  16.2393(15)
_cell_angle_alpha  90.00
_cell_angle_beta  113.411(9)
_cell_angle_gamma  90.00
_cell_volume  2121.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  140(2)
_exptl_crystal_density_diffrn  1.659
_diffrn_ambient_temperature  140(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 0.16735(2) 0.05648(3) 0.35285(2) 0.01820(16) Uani 1 1 d . . .
Cl1 Cl 0.17994(9) -0.15280(10) 0.30298(7) 0.0300(3) Uani 1 1 d . . .
Cl2 Cl -0.00231(8) -0.00577(11) 0.35866(8) 0.0301(3) Uani 1 1 d . . .
P1 P 0.24332(8) -0.04294(10) 0.48779(7) 0.0191(3) Uani 1 1 d . . .
N1 N 0.3043(3) -0.0363(3) 0.6718(2) 0.0264(9) Uani 1 1 d . . .
N2 N 0.2544(3) -0.2410(3) 0.5972(3) 0.0299(9) Uani 1 1 d . . .
N3 N 0.4256(3) -0.1434(4) 0.6149(2) 0.0288(9) Uani 1 1 d . . .
C1 C 0.2464(3) 0.0388(4) 0.5870(3) 0.0213(10) Uani 1 1 d . . .
H1A H 0.2833 0.1211 0.5922 0.026 Uiso 1 1 calc R . .
H1B H 0.1711 0.0557 0.5804 0.026 Uiso 1 1 calc R . .
C2 C 0.1904(4) -0.1936(4) 0.5070(3) 0.0307(11) Uani 1 1 d . . .
H2A H 0.1140 -0.1829 0.4994 0.037 Uiso 1 1 calc R . .
H2B H 0.1921 -0.2558 0.4621 0.037 Uiso 1 1 calc R . .
C3 C 0.3870(3) -0.0817(4) 0.5268(3) 0.0266(10) Uani 1 1 d . . .
H3A H 0.3986 -0.1385 0.4830 0.032 Uiso 1 1 calc R . .
H3B H 0.4292 -0.0036 0.5311 0.032 Uiso 1 1 calc R . .
C4 C 0.2482(4) -0.1631(4) 0.6657(3) 0.0318(11) Uani 1 1 d . . .
H4A H 0.2821 -0.2074 0.7240 0.038 Uiso 1 1 calc R . .
H4B H 0.1709 -0.1484 0.6541 0.038 Uiso 1 1 calc R . .
C5 C 0.3675(4) -0.2606(4) 0.6121(3) 0.0333(11) Uani 1 1 d . . .
H5A H 0.3708 -0.3146 0.5635 0.040 Uiso 1 1 calc R . .
H5B H 0.4043 -0.3062 0.6695 0.040 Uiso 1 1 calc R . .
C6 C 0.4219(3) -0.0634(4) 0.6830(3) 0.0277(11) Uani 1 1 d . . .
H6A H 0.4583 0.0172 0.6816 0.033 Uiso 1 1 calc R . .
H6B H 0.4619 -0.1033 0.7422 0.033 Uiso 1 1 calc R . .
C7 C 0.3051(4) 0.0356(5) 0.7502(3) 0.0420(14) Uani 1 1 d . . .
H7A H 0.2304 0.0520 0.7431 0.063 Uiso 1 1 calc R . .
H7B H 0.3430 0.1159 0.7543 0.063 Uiso 1 1 calc R . .
H7C H 0.3426 -0.0136 0.8050 0.063 Uiso 1 1 calc R . .
C8 C 0.2297(4) 0.1236(4) 0.2528(3) 0.0296(11) Uani 1 1 d . . .
C9 C 0.1242(4) 0.1700(4) 0.2274(3) 0.0322(12) Uani 1 1 d . . .
H9 H 0.0722 0.1574 0.1679 0.039 Uiso 1 1 calc R . .
C10 C 0.0954(4) 0.2352(4) 0.2898(3) 0.0283(10) Uani 1 1 d . . .
H10 H 0.0224 0.2623 0.2726 0.034 Uiso 1 1 calc R . .
C11 C 0.1711(4) 0.2615(4) 0.3769(3) 0.0263(10) Uani 1 1 d . . .
C12 C 0.2759(3) 0.2141(4) 0.4008(3) 0.0267(10) Uani 1 1 d . . .
H12 H 0.3282 0.2279 0.4600 0.032 Uiso 1 1 calc R . .
C13 C 0.3059(3) 0.1475(4) 0.3407(3) 0.0284(11) Uani 1 1 d . . .
H13 H 0.3782 0.1178 0.3590 0.034 Uiso 1 1 calc R . .
C14 C 0.2626(5) 0.0482(5) 0.1897(4) 0.0480(15) Uani 1 1 d . . .
H14A H 0.1981 0.0101 0.1435 0.072 Uiso 1 1 calc R . .
H14B H 0.3130 -0.0184 0.2231 0.072 Uiso 1 1 calc R . .
H14C H 0.2981 0.1036 0.1613 0.072 Uiso 1 1 calc R . .
C15 C 0.1464(4) 0.3423(4) 0.4438(3) 0.0337(11) Uani 1 1 d . . .
H15 H 0.2040 0.3255 0.5047 0.040 Uiso 1 1 calc R . .
C16 C 0.1552(5) 0.4796(5) 0.4213(4) 0.0502(15) Uani 1 1 d . . .
H16A H 0.2277 0.4957 0.4227 0.075 Uiso 1 1 calc R . .
H16B H 0.1431 0.5336 0.4654 0.075 Uiso 1 1 calc R . .
H16C H 0.1005 0.4982 0.3612 0.075 Uiso 1 1 calc R . .
C17 C 0.0395(4) 0.3142(5) 0.4474(4) 0.0502(15) Uani 1 1 d . . .
H17A H -0.0187 0.3317 0.3887 0.075 Uiso 1 1 calc R . .
H17B H 0.0300 0.3672 0.4931 0.075 Uiso 1 1 calc R . .
H17C H 0.0369 0.2251 0.4626 0.075 Uiso 1 1 calc R . .
Cl3 Cl 0.47269(12) 0.23843(13) 0.62974(8) 0.0522(4) Uani 1 1 d . . .
O1 O 0.5907(7) 0.3987(8) 0.5531(6) 0.063(2) Uani 0.50 1 d P A -1
H1 H 0.5593 0.3379 0.5659 0.095 Uiso 0.50 1 calc PR A -1
C18 C 0.5143(16) 0.4813(16) 0.4977(16) 0.063(2) Uani 0.50 1 d P A -1
H18A H 0.5273 0.5656 0.5247 0.095 Uiso 0.50 1 calc PR A -1
H18B H 0.4416 0.4526 0.4897 0.095 Uiso 0.50 1 calc PR A -1
H18C H 0.5195 0.4845 0.4392 0.095 Uiso 0.50 1 calc PR A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0179(2) 0.0215(2) 0.0165(2) -0.00085(13) 0.00816(15) -0.00038(13)
Cl1 0.0371(6) 0.0267(6) 0.0313(6) -0.0094(4) 0.0188(5) -0.0021(5)
Cl2 0.0209(5) 0.0313(6) 0.0416(6) 0.0013(5) 0.0161(5) -0.0004(4)
P1 0.0192(6) 0.0210(6) 0.0187(5) 0.0003(4) 0.0093(5) -0.0012(4)
N1 0.0274(19) 0.034(2) 0.0193(18) 0.0063(16) 0.0111(16) 0.0020(16)
N2 0.032(2) 0.030(2) 0.031(2) 0.0121(17) 0.0166(18) 0.0019(16)
N3 0.0233(18) 0.037(2) 0.028(2) 0.0091(17) 0.0116(16) 0.0074(16)
C1 0.023(2) 0.024(2) 0.019(2) 0.0082(17) 0.0108(19) 0.0032(17)
C2 0.032(2) 0.029(2) 0.031(2) 0.002(2) 0.012(2) -0.006(2)
C3 0.025(2) 0.035(3) 0.026(2) 0.0046(19) 0.017(2) 0.0043(19)
C4 0.032(2) 0.037(3) 0.032(2) 0.015(2) 0.019(2) 0.001(2)
C5 0.039(3) 0.028(2) 0.039(3) 0.013(2) 0.022(2) 0.008(2)
C6 0.019(2) 0.042(3) 0.020(2) 0.0104(19) 0.0053(19) 0.0011(19)
C7 0.049(3) 0.061(4) 0.019(2) -0.003(2) 0.016(2) 0.004(3)
C8 0.043(3) 0.028(2) 0.031(2) 0.000(2) 0.028(2) -0.002(2)
C9 0.036(3) 0.033(3) 0.021(2) 0.0047(19) 0.005(2) -0.001(2)
C10 0.029(2) 0.027(2) 0.033(2) 0.006(2) 0.017(2) 0.0061(19)
C11 0.037(3) 0.021(2) 0.026(2) 0.0055(18) 0.019(2) -0.0027(19)
C12 0.028(2) 0.025(2) 0.024(2) 0.0045(19) 0.008(2) -0.0115(19)
C13 0.022(2) 0.028(2) 0.042(3) 0.009(2) 0.019(2) 0.0001(18)
C14 0.065(4) 0.051(3) 0.050(3) -0.004(3) 0.046(3) -0.002(3)
C15 0.045(3) 0.025(2) 0.033(2) -0.005(2) 0.018(2) 0.001(2)
C16 0.077(4) 0.024(3) 0.070(4) -0.007(3) 0.051(4) -0.004(3)
C17 0.051(3) 0.050(3) 0.066(4) -0.022(3) 0.041(3) -0.006(3)
Cl3 0.0665(9) 0.0457(8) 0.0309(6) -0.0076(5) 0.0051(6) -0.0219(7)
O1 0.081(6) 0.060(5) 0.065(4) 0.000(4) 0.046(4) 0.000(4)
C18 0.081(6) 0.060(5) 0.065(4) 0.000(4) 0.046(4) 0.000(4)
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 C12 2.150(4) . ?
Ru1 C13 2.173(4) . ?
Ru1 C10 2.187(4) . ?
Ru1 C11 2.205(4) . ?
Ru1 C8 2.221(5) . ?
Ru1 C9 2.235(4) . ?
Ru1 P1 2.2753(11) . ?
Ru1 Cl1 2.3903(11) . ?
Ru1 Cl2 2.4101(11) . ?
P1 C1 1.816(4) . ?
P1 C3 1.823(4) . ?
P1 C2 1.824(5) . ?
N1 C7 1.479(6) . ?
N1 C1 1.511(5) . ?
N1 C4 1.525(6) . ?
N1 C6 1.543(6) . ?
N2 C4 1.414(6) . ?
N2 C5 1.455(6) . ?
N2 C2 1.461(6) . ?
N3 C6 1.410(6) . ?
N3 C5 1.458(6) . ?
N3 C3 1.468(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.398(6) . ?
C8 C13 1.411(6) . ?
C8 C14 1.497(7) . ?
C9 C10 1.402(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(6) . ?
C11 C15 1.520(7) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.490(7) . ?
C15 C16 1.517(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 C18 1.38(2) . ?
O1 H1 0.8400 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?