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#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060320.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_4060320
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            'C42 H52 B F4 P Ru2'
_chemical_formula_weight         876.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.226(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2717(7)
_cell_length_b                   17.0632(14)
_cell_length_c                   19.4068(12)
_cell_measurement_temperature    153(2)
_cell_volume                     3729.7(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.561
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.0972(4) -0.3661(3) 0.1295(3) 0.0188(11) Uani 1 1 d . . .
C2 C 0.0460(4) -0.4390(3) 0.1155(3) 0.0226(12) Uani 1 1 d . . .
H2A H 0.0795 -0.4725 0.0823 0.027 Uiso 1 1 calc R . .
C3 C -0.0535(5) -0.4629(3) 0.1497(3) 0.0308(14) Uani 1 1 d . . .
H3A H -0.0884 -0.5125 0.1395 0.037 Uiso 1 1 calc R . .
C4 C -0.1019(5) -0.4151(3) 0.1984(3) 0.0311(14) Uani 1 1 d . . .
H4A H -0.1689 -0.4323 0.2226 0.037 Uiso 1 1 calc R . .
C5 C -0.0532(5) -0.3424(3) 0.2122(3) 0.0277(13) Uani 1 1 d . . .
H5A H -0.0872 -0.3092 0.2454 0.033 Uiso 1 1 calc R . .
C6 C 0.0456(4) -0.3178(3) 0.1775(3) 0.0229(11) Uani 1 1 d . . .
H6A H 0.0782 -0.2673 0.1867 0.028 Uiso 1 1 calc R . .
C7 C 0.2833(4) -0.4196(3) 0.0479(2) 0.0168(11) Uani 1 1 d . . .
C8 C 0.2813(4) -0.4325(3) -0.0226(3) 0.0213(11) Uani 1 1 d . . .
H8A H 0.2523 -0.3931 -0.0534 0.026 Uiso 1 1 calc R . .
C9 C 0.3219(5) -0.5036(3) -0.0484(3) 0.0315(14) Uani 1 1 d . . .
H9A H 0.3207 -0.5126 -0.0968 0.038 Uiso 1 1 calc R . .
C10 C 0.3637(5) -0.5605(3) -0.0037(3) 0.0322(14) Uani 1 1 d . . .
H10A H 0.3898 -0.6092 -0.0214 0.039 Uiso 1 1 calc R . .
C11 C 0.3682(5) -0.5479(3) 0.0666(3) 0.0286(13) Uani 1 1 d . . .
H11A H 0.3989 -0.5871 0.0971 0.034 Uiso 1 1 calc R . .
C12 C 0.3278(5) -0.4779(3) 0.0921(3) 0.0235(12) Uani 1 1 d . . .
H12A H 0.3304 -0.4692 0.1405 0.028 Uiso 1 1 calc R . .
C13A C 0.0200(10) -0.1601(7) 0.0306(7) 0.0208(8) Uani 0.50 1 d P A 1
C14A C 0.0060(11) -0.2264(6) -0.0105(6) 0.0208(8) Uani 0.50 1 d P A 1
C15A C 0.0803(11) -0.2396(8) -0.0670(6) 0.0208(8) Uani 0.50 1 d P A 1
C16A C 0.1665(12) -0.1815(8) -0.0823(9) 0.0208(8) Uani 0.50 1 d P A 1
C17A C 0.1705(13) -0.1079(8) -0.0471(7) 0.0208(8) Uani 0.50 1 d P A 1
C18A C 0.1043(10) -0.0980(7) 0.0139(6) 0.0208(8) Uani 0.50 1 d P A 1
C19A C -0.0500(13) -0.1430(8) 0.0934(7) 0.0419(10) Uani 0.50 1 d P A 1
H19A H -0.0894 -0.1909 0.1082 0.050 Uiso 0.50 1 calc PR A 1
H19B H -0.1099 -0.1028 0.0821 0.050 Uiso 0.50 1 calc PR A 1
H19C H 0.0037 -0.1239 0.1306 0.050 Uiso 0.50 1 calc PR A 1
C20A C -0.0963(12) -0.2809(8) 0.0080(7) 0.0419(10) Uani 0.50 1 d P A 1
H20A H -0.1722 -0.2565 -0.0058 0.050 Uiso 0.50 1 calc PR A 1
H20B H -0.0934 -0.2902 0.0579 0.050 Uiso 0.50 1 calc PR A 1
H20C H -0.0884 -0.3309 -0.0162 0.050 Uiso 0.50 1 calc PR A 1
C21A C 0.0527(12) -0.3143(9) -0.1079(7) 0.0419(10) Uani 0.50 1 d P A 1
H21A H -0.0226 -0.3079 -0.1343 0.050 Uiso 0.50 1 calc PR A 1
H21B H 0.0465 -0.3586 -0.0761 0.050 Uiso 0.50 1 calc PR A 1
H21C H 0.1165 -0.3244 -0.1397 0.050 Uiso 0.50 1 calc PR A 1
C22A C 0.2407(13) -0.2011(9) -0.1441(8) 0.0419(10) Uani 0.50 1 d P A 1
H22A H 0.1925 -0.1937 -0.1867 0.050 Uiso 0.50 1 calc PR A 1
H22B H 0.2671 -0.2558 -0.1409 0.050 Uiso 0.50 1 calc PR A 1
H22C H 0.3100 -0.1665 -0.1444 0.050 Uiso 0.50 1 calc PR A 1
C23A C 0.2466(13) -0.0452(9) -0.0794(7) 0.0419(10) Uani 0.50 1 d P A 1
H23A H 0.2058 -0.0252 -0.1213 0.050 Uiso 0.50 1 calc PR A 1
H23B H 0.3231 -0.0679 -0.0912 0.050 Uiso 0.50 1 calc PR A 1
H23C H 0.2599 -0.0022 -0.0466 0.050 Uiso 0.50 1 calc PR A 1
C24A C 0.1260(12) -0.0240(8) 0.0536(7) 0.0419(10) Uani 0.50 1 d P A 1
H24A H 0.1270 -0.0354 0.1031 0.050 Uiso 0.50 1 calc PR A 1
H24B H 0.0626 0.0136 0.0421 0.050 Uiso 0.50 1 calc PR A 1
H24C H 0.2026 -0.0017 0.0416 0.050 Uiso 0.50 1 calc PR A 1
C13B C 0.0440(11) -0.1358(6) 0.0351(7) 0.0208(8) Uani 0.50 1 d P A 2
C14B C 0.0007(11) -0.2062(7) 0.0055(6) 0.0208(8) Uani 0.50 1 d P A 2
C15B C 0.0558(11) -0.2395(8) -0.0530(6) 0.0208(8) Uani 0.50 1 d P A 2
C16B C 0.1472(13) -0.1980(7) -0.0845(9) 0.0208(8) Uani 0.50 1 d P A 2
C17B C 0.1801(13) -0.1209(8) -0.0608(7) 0.0208(8) Uani 0.50 1 d P A 2
C18B C 0.1319(10) -0.0901(7) 0.0005(6) 0.0208(8) Uani 0.50 1 d P A 2
C19B C -0.0146(12) -0.1108(8) 0.1009(7) 0.0419(10) Uani 0.50 1 d P A 2
H19D H -0.0226 -0.1563 0.1312 0.050 Uiso 0.50 1 calc PR A 2
H19E H -0.0934 -0.0890 0.0894 0.050 Uiso 0.50 1 calc PR A 2
H19F H 0.0344 -0.0708 0.1246 0.050 Uiso 0.50 1 calc PR A 2
C20B C -0.1024(13) -0.2526(8) 0.0307(7) 0.0419(10) Uani 0.50 1 d P A 2
H20D H -0.1734 -0.2412 0.0017 0.050 Uiso 0.50 1 calc PR A 2
H20E H -0.1166 -0.2382 0.0785 0.050 Uiso 0.50 1 calc PR A 2
H20F H -0.0843 -0.3087 0.0282 0.050 Uiso 0.50 1 calc PR A 2
C21B C 0.0177(12) -0.3160(9) -0.0869(7) 0.0419(10) Uani 0.50 1 d P A 2
H21D H -0.0507 -0.3066 -0.1186 0.050 Uiso 0.50 1 calc PR A 2
H21E H -0.0042 -0.3536 -0.0514 0.050 Uiso 0.50 1 calc PR A 2
H21F H 0.0835 -0.3372 -0.1128 0.050 Uiso 0.50 1 calc PR A 2
C22B C 0.2109(13) -0.2265(8) -0.1474(8) 0.0419(10) Uani 0.50 1 d P A 2
H22D H 0.1836 -0.1963 -0.1880 0.050 Uiso 0.50 1 calc PR A 2
H22E H 0.1934 -0.2822 -0.1551 0.050 Uiso 0.50 1 calc PR A 2
H22F H 0.2967 -0.2195 -0.1398 0.050 Uiso 0.50 1 calc PR A 2
C23B C 0.2619(13) -0.0677(9) -0.0995(7) 0.0419(10) Uani 0.50 1 d P A 2
H23D H 0.2174 -0.0431 -0.1382 0.050 Uiso 0.50 1 calc PR A 2
H23E H 0.3275 -0.0985 -0.1171 0.050 Uiso 0.50 1 calc PR A 2
H23F H 0.2937 -0.0270 -0.0684 0.050 Uiso 0.50 1 calc PR A 2
C24B C 0.1638(12) -0.0104(9) 0.0337(7) 0.0419(10) Uani 0.50 1 d P A 2
H24D H 0.1837 -0.0178 0.0829 0.050 Uiso 0.50 1 calc PR A 2
H24E H 0.0960 0.0253 0.0282 0.050 Uiso 0.50 1 calc PR A 2
H24F H 0.2323 0.0121 0.0111 0.050 Uiso 0.50 1 calc PR A 2
C25 C 0.4872(4) -0.3007(3) 0.2055(3) 0.0209(6) Uani 1 1 d . A .
C26 C 0.5360(4) -0.2311(3) 0.1778(3) 0.0209(6) Uani 1 1 d . A .
C27 C 0.4875(4) -0.1556(3) 0.1925(3) 0.0219(11) Uani 1 1 d . A .
C28 C 0.3785(5) -0.1509(3) 0.2264(3) 0.0228(12) Uani 1 1 d . A .
C29 C 0.3238(4) -0.2216(3) 0.2513(3) 0.0209(6) Uani 1 1 d . A .
C30 C 0.3793(5) -0.2950(3) 0.2419(2) 0.0215(11) Uani 1 1 d . A .
C31 C 0.5501(5) -0.3785(3) 0.1979(3) 0.0362(15) Uani 1 1 d . . .
H31A H 0.6361 -0.3699 0.1987 0.043 Uiso 1 1 calc R . .
H31B H 0.5245 -0.4029 0.1541 0.043 Uiso 1 1 calc R . .
H31C H 0.5303 -0.4131 0.2361 0.043 Uiso 1 1 calc R . .
C32 C 0.6459(5) -0.2363(4) 0.1364(3) 0.0338(14) Uani 1 1 d . . .
H32A H 0.6509 -0.2885 0.1157 0.041 Uiso 1 1 calc R . .
H32B H 0.7161 -0.2271 0.1667 0.041 Uiso 1 1 calc R . .
H32C H 0.6422 -0.1966 0.0999 0.041 Uiso 1 1 calc R . .
C33 C 0.5567(5) -0.0825(3) 0.1762(3) 0.0373(15) Uani 1 1 d . . .
H33A H 0.5969 -0.0898 0.1328 0.045 Uiso 1 1 calc R . .
H33B H 0.6159 -0.0724 0.2134 0.045 Uiso 1 1 calc R . .
H33C H 0.5023 -0.0378 0.1718 0.045 Uiso 1 1 calc R . .
C34 C 0.3216(5) -0.0727(3) 0.2396(3) 0.0368(15) Uani 1 1 d . . .
H34A H 0.3423 -0.0358 0.2033 0.044 Uiso 1 1 calc R . .
H34B H 0.3503 -0.0525 0.2844 0.044 Uiso 1 1 calc R . .
H34C H 0.2352 -0.0790 0.2395 0.044 Uiso 1 1 calc R . .
C35 C 0.2160(5) -0.2136(4) 0.2947(3) 0.0371(15) Uani 1 1 d . . .
H35A H 0.1591 -0.1776 0.2720 0.045 Uiso 1 1 calc R . .
H35B H 0.2402 -0.1930 0.3402 0.045 Uiso 1 1 calc R . .
H35C H 0.1788 -0.2651 0.2999 0.045 Uiso 1 1 calc R . .
C36 C 0.3260(6) -0.3678(3) 0.2729(3) 0.0353(14) Uani 1 1 d . . .
H36A H 0.3463 -0.3695 0.3225 0.042 Uiso 1 1 calc R . .
H36B H 0.3578 -0.4145 0.2507 0.042 Uiso 1 1 calc R . .
H36C H 0.2395 -0.3666 0.2657 0.042 Uiso 1 1 calc R . .
C37 C 0.3973(5) -0.2064(3) 0.0320(3) 0.0275(5) Uani 1 1 d . A .
C38 C 0.4489(5) -0.2617(3) -0.0107(3) 0.0275(5) Uani 1 1 d . . .
H38A H 0.4225 -0.3146 -0.0098 0.033 Uiso 1 1 calc R . .
C39 C 0.5386(5) -0.2404(3) -0.0545(3) 0.0275(5) Uani 1 1 d . . .
H39A H 0.5726 -0.2789 -0.0831 0.033 Uiso 1 1 calc R . .
C40 C 0.5783(5) -0.1646(3) -0.0568(3) 0.0275(5) Uani 1 1 d . . .
H40A H 0.6405 -0.1509 -0.0862 0.033 Uiso 1 1 calc R . .
C41 C 0.5280(5) -0.1081(3) -0.0163(3) 0.0275(5) Uani 1 1 d . . .
H41A H 0.5544 -0.0553 -0.0183 0.033 Uiso 1 1 calc R . .
C42 C 0.4393(5) -0.1286(3) 0.0268(3) 0.0275(5) Uani 1 1 d . . .
H42A H 0.4050 -0.0891 0.0542 0.033 Uiso 1 1 calc R . .
B1 B 0.1139(6) 0.0972(4) -0.2714(3) 0.0352(17) Uani 1 1 d D . .
F1A F 0.2095(8) 0.0885(5) -0.3161(4) 0.0618(9) Uani 0.50 1 d PD B 1
F2A F 0.0097(9) 0.0748(5) -0.2933(5) 0.0618(9) Uani 0.50 1 d PD B 1
F3A F 0.1181(12) 0.1679(9) -0.2419(9) 0.0618(9) Uani 0.50 1 d PD B 1
F4A F 0.1551(8) 0.0402(5) -0.2198(4) 0.0618(9) Uani 0.50 1 d PD B 1
F1B F 0.1868(8) 0.0419(5) -0.2774(5) 0.0618(9) Uani 0.50 1 d PD B 2
F2B F -0.0054(9) 0.0677(5) -0.2562(5) 0.0618(9) Uani 0.50 1 d PD B 2
F3B F 0.1420(12) 0.1615(9) -0.2337(10) 0.0618(9) Uani 0.50 1 d PD B 2
F4B F 0.0854(8) 0.1292(5) -0.3411(4) 0.0618(9) Uani 0.50 1 d PD B 2
P1 P 0.22642(11) -0.32957(7) 0.08449(6) 0.0143(3) Uani 1 1 d . A .
Ru1 Ru 0.19654(3) -0.21363(2) 0.02717(2) 0.01524(11) Uani 1 1 d . A .
H1 H 0.2303 -0.2051 0.1007 0.050 Uiso 1 1 d . . .
Ru2 Ru 0.34709(3) -0.23861(2) 0.138643(19) 0.01292(11) Uani 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
C1 C6 1.389(7) . ?
C1 C2 1.394(7) . ?
C1 P1 1.837(5) . ?
C2 C3 1.387(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(7) . ?
C7 C12 1.394(7) . ?
C7 P1 1.819(5) . ?
C8 C9 1.396(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13A C14A 1.389(16) . ?
C13A C18A 1.468(15) . ?
C13A C19A 1.505(18) . ?
C13A Ru1 2.193(12) . ?
C14A C15A 1.424(14) . ?
C14A C20A 1.535(19) . ?
C14A Ru1 2.253(13) . ?
C15A C16A 1.427(16) . ?
C15A C21A 1.53(2) . ?
C15A Ru1 2.251(14) . ?
C16A C17A 1.429(18) . ?
C16A C22A 1.53(2) . ?
C16A Ru1 2.207(16) . ?
C17A C18A 1.434(14) . ?
C17A C23A 1.52(2) . ?
C17A Ru1 2.320(15) . ?
C18A C24A 1.49(2) . ?
C18A Ru1 2.240(12) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C13B C14B 1.413(16) . ?
C13B C18B 1.446(14) . ?
C13B C19B 1.521(18) . ?
C13B Ru1 2.183(12) . ?
C14B C15B 1.432(14) . ?
C14B C20B 1.503(19) . ?
C14B Ru1 2.235(13) . ?
C15B C16B 1.408(16) . ?
C15B C21B 1.52(2) . ?
C15B Ru1 2.223(14) . ?
C16B C17B 1.438(18) . ?
C16B C22B 1.52(2) . ?
C16B Ru1 2.232(17) . ?
C17B C18B 1.427(15) . ?
C17B C23B 1.52(2) . ?
C17B Ru1 2.329(15) . ?
C18B C24B 1.54(2) . ?
C18B Ru1 2.283(12) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.423(7) . ?
C25 C30 1.433(7) . ?
C25 C31 1.516(7) . ?
C25 Ru2 2.267(5) . ?
C26 C27 1.433(7) . ?
C26 C32 1.504(6) . ?
C26 Ru2 2.237(5) . ?
C27 C28 1.419(7) . ?
C27 C33 1.512(7) . ?
C27 Ru2 2.339(5) . ?
C28 C29 1.447(7) . ?
C28 C34 1.505(7) . ?
C28 Ru2 2.285(5) . ?
C29 C30 1.416(7) . ?
C29 C35 1.510(6) . ?
C29 Ru2 2.232(5) . ?
C30 C36 1.515(7) . ?
C30 Ru2 2.240(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.397(7) . ?
C37 C42 1.415(7) . ?
C37 Ru2 2.236(5) . ?
C37 Ru1 2.264(5) . ?
C38 C39 1.395(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.371(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.379(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.374(6) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
B1 F1B 1.260(10) . ?
B1 F2A 1.291(11) . ?
B1 F3A 1.336(15) . ?
B1 F3B 1.349(15) . ?
B1 F1A 1.417(10) . ?
B1 F4A 1.459(11) . ?
B1 F2B 1.476(11) . ?
B1 F4B 1.483(10) . ?
P1 Ru1 2.2881(13) . ?
P1 Ru2 2.2917(13) . ?
Ru1 H1 1.4698 . ?
Ru2 H1 1.5896 . ?
