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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/4/06/03/4060319.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_4060319
loop_
_publ_author_name
'Dorcier, Antoine'
'Dyson, Paul J.'
'Gossens, Christian'
'Rothlisberger, Ursula'
'Scopelliti, Rosario'
_publ_section_title
;
Binding of organometallic ruthenium(II) and osmium(II) complexes to
an oligonucleotide: a combined mass spectometric and theoretical study.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049025n
_journal_year                    2005
_chemical_formula_sum            'C32 H56 B F4 P Ru2'
_chemical_formula_weight         760.69
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5729(13)
_cell_length_b                   16.3209(8)
_cell_length_c                   8.7729(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3232.0(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.563
_cod_database_code               4060319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
C1 C 0.1407(3) 0.0414(4) 0.3505(7) 0.0210(15) Uani 1 1 d . . .
C2 C 0.1961(3) 0.0795(5) 0.3703(9) 0.0230(19) Uani 1 1 d . . .
C3 C 0.2300(3) 0.1070(4) 0.2373(13) 0.0313(17) Uani 1 1 d . . .
C4 C 0.2029(4) 0.1014(5) 0.0907(9) 0.032(2) Uani 1 1 d . . .
C5 C 0.1447(4) 0.0709(5) 0.0762(8) 0.0323(18) Uani 1 1 d . . .
C6 C 0.1151(3) 0.0386(4) 0.2012(8) 0.0318(19) Uani 1 1 d . . .
C7 C 0.1097(4) -0.0014(5) 0.4783(8) 0.0446(19) Uani 1 1 d . . .
H7A H 0.1227 0.0218 0.5757 0.054 Uiso 1 1 calc R . .
H7B H 0.1191 -0.0599 0.4753 0.054 Uiso 1 1 calc R . .
H7C H 0.0668 0.0061 0.4676 0.054 Uiso 1 1 calc R . .
C8 C 0.2232(4) 0.0888(5) 0.5267(9) 0.050(3) Uani 1 1 d . . .
H8A H 0.2570 0.0515 0.5365 0.060 Uiso 1 1 calc R . .
H8B H 0.1935 0.0755 0.6045 0.060 Uiso 1 1 calc R . .
H8C H 0.2366 0.1454 0.5407 0.060 Uiso 1 1 calc R . .
C9 C 0.2919(3) 0.1378(5) 0.2619(17) 0.063(3) Uani 1 1 d . . .
H9A H 0.3203 0.0949 0.2344 0.076 Uiso 1 1 calc R . .
H9B H 0.2971 0.1525 0.3694 0.076 Uiso 1 1 calc R . .
H9C H 0.2987 0.1862 0.1982 0.076 Uiso 1 1 calc R . .
C10 C 0.2364(5) 0.1317(6) -0.0477(11) 0.077(4) Uani 1 1 d . . .
H10A H 0.2489 0.0849 -0.1096 0.093 Uiso 1 1 calc R . .
H10B H 0.2713 0.1627 -0.0148 0.093 Uiso 1 1 calc R . .
H10C H 0.2106 0.1673 -0.1085 0.093 Uiso 1 1 calc R . .
C11 C 0.1153(5) 0.0672(6) -0.0788(8) 0.069(3) Uani 1 1 d . . .
H11A H 0.1152 0.0105 -0.1156 0.083 Uiso 1 1 calc R . .
H11B H 0.1372 0.1018 -0.1507 0.083 Uiso 1 1 calc R . .
H11C H 0.0744 0.0870 -0.0705 0.083 Uiso 1 1 calc R . .
C12 C 0.0570(4) -0.0072(5) 0.1797(10) 0.059(3) Uani 1 1 d . . .
H12A H 0.0289 0.0095 0.2590 0.070 Uiso 1 1 calc R . .
H12C H 0.0641 -0.0663 0.1871 0.070 Uiso 1 1 calc R . .
H12B H 0.0405 0.0057 0.0792 0.070 Uiso 1 1 calc R . .
C13 C 0.0424(4) 0.2500 0.5365(10) 0.022(2) Uani 1 2 d S . .
C14 C 0.1006(5) 0.2500 0.6211(11) 0.058(4) Uani 1 2 d S . .
H14A H 0.1332 0.2500 0.5485 0.087 Uiso 1 2 d S . .
H14B H 0.1028 0.2010 0.6857 0.087 Uiso 1 1 d . . .
C15 C 0.0071(4) 0.3259(6) 0.5812(8) 0.056(3) Uani 1 1 d . . .
H15A H 0.0245 0.3743 0.5325 0.068 Uiso 1 1 calc R . .
H15C H 0.0082 0.3326 0.6921 0.068 Uiso 1 1 calc R . .
H15B H -0.0340 0.3196 0.5476 0.068 Uiso 1 1 calc R . .
C16 C -0.0076(4) 0.2500 0.2047(9) 0.026(2) Uani 1 2 d S . .
C17 C 0.0126(6) 0.2275(9) 0.0428(14) 0.039(3) Uani 0.50 1 d P . .
H17A H 0.0434 0.2659 0.0096 0.058 Uiso 0.50 1 calc PR . .
H17B H -0.0212 0.2307 -0.0270 0.058 Uiso 0.50 1 calc PR . .
H17C H 0.0285 0.1717 0.0425 0.058 Uiso 0.50 1 calc PR . .
C18 C -0.0525(7) 0.1827(11) 0.255(2) 0.039(3) Uani 0.50 1 d P . .
H18A H -0.0727 0.2003 0.3485 0.058 Uiso 0.50 1 calc PR . .
H18B H -0.0313 0.1314 0.2744 0.058 Uiso 0.50 1 calc PR . .
H18C H -0.0818 0.1742 0.1743 0.058 Uiso 0.50 1 calc PR . .
C19 C -0.0382(7) 0.3333(13) 0.2013(18) 0.039(3) Uani 0.50 1 d P . .
H19A H -0.0106 0.3746 0.1624 0.058 Uiso 0.50 1 calc PR . .
H19B H -0.0506 0.3482 0.3046 0.058 Uiso 0.50 1 calc PR . .
H19C H -0.0730 0.3305 0.1347 0.058 Uiso 0.50 1 calc PR . .
B1 B 0.3473(6) 0.2500 0.7214(15) 0.043(4) Uani 1 2 d S . .
F1 F 0.2866(3) 0.2500 0.6904(7) 0.0637(14) Uani 1 2 d S . .
F2 F 0.3567(4) 0.2269(6) 0.8730(10) 0.0637(14) Uani 0.50 1 d P . .
F3 F 0.3690(5) 0.3258(8) 0.6973(11) 0.0637(14) Uani 0.50 1 d P . .
F4 F 0.3740(5) 0.1929(8) 0.6241(12) 0.0637(14) Uani 0.50 1 d P . .
P1 P 0.06183(9) 0.2500 0.3257(3) 0.0147(5) Uani 1 2 d S . .
Ru1 Ru 0.140936(17) 0.16912(3) 0.24866(9) 0.01344(12) Uani 1 1 d . . .
H1 H 0.1701 0.2500 0.3190 0.050 Uiso 1 2 d S . .
H2 H 0.1488 0.2500 0.1329 0.050 Uiso 1 2 d S . .
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
C1 C2 1.407(10) . ?
C1 C6 1.433(10) . ?
C1 C7 1.494(9) . ?
C1 Ru1 2.269(7) . ?
C2 C3 1.467(12) . ?
C2 C8 1.510(10) . ?
C2 Ru1 2.197(7) . ?
C3 C4 1.427(13) . ?
C3 C9 1.499(9) . ?
C3 Ru1 2.255(6) . ?
C4 C5 1.410(12) . ?
C4 C10 1.513(11) . ?
C4 Ru1 2.257(8) . ?
C5 C6 1.389(10) . ?
C5 C11 1.515(10) . ?
C5 Ru1 2.207(6) . ?
C6 C12 1.520(10) . ?
C6 Ru1 2.248(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.509(14) . ?
C13 C15 1.524(9) . ?
C13 C15 1.524(9) 8_565 ?
C13 P1 1.901(9) . ?
C14 H14A 0.9729 . ?
C14 H14B 0.9816 . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C19 1.52(2) 8_565 ?
C16 C19 1.52(2) . ?
C16 C17 1.537(15) . ?
C16 C17 1.537(15) 8_565 ?
C16 C18 1.558(18) . ?
C16 C18 1.558(18) 8_565 ?
C16 P1 1.894(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B1 F3 1.348(13) 8_565 ?
B1 F3 1.348(14) . ?
B1 F1 1.397(14) . ?
B1 F2 1.399(15) . ?
B1 F2 1.399(15) 8_565 ?
B1 F4 1.400(14) 8_565 ?
B1 F4 1.400(14) . ?
F2 F2 0.75(2) 8_565 ?
F3 F4 0.721(12) 8_565 ?
F4 F3 0.721(12) 8_565 ?
P1 Ru1 2.3210(18) 8_565 ?
P1 Ru1 2.3210(18) . ?
Ru1 Ru1 2.6400(8) 8_565 ?
Ru1 H1 1.5989 . ?
Ru1 H2 1.6749 . ?
