data_4060279
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum 'C21 H17 B F4 O2 Ru S'
_chemical_formula_weight  521.29
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  9.394(4)
_cell_length_b  11.003(5)
_cell_length_c  19.963(9)
_cell_angle_alpha  90.00
_cell_angle_beta  98.660(8)
_cell_angle_gamma  90.00
_cell_volume  2039.7(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.698
_diffrn_ambient_temperature  173(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 0.72984(7) 0.35635(5) 0.86245(3) 0.02182(18) Uani 1 1 d . . .
S1 S 0.91539(19) 0.23719(15) 0.92743(9) 0.0189(4) Uani 1 1 d . . .
C1 C 1.0391(7) -0.0675(6) 0.8479(4) 0.0190(14) Uani 1 1 d . . .
H1 H 1.0181 -0.1513 0.8527 0.023 Uiso 1 1 calc R . .
C2 C 1.1427(9) -0.0296(7) 0.8066(4) 0.0240(15) Uani 1 1 d . . .
C3 C 1.1724(8) 0.0952(7) 0.8011(4) 0.0230(15) Uani 1 1 d . . .
H3 H 1.2417 0.1201 0.7738 0.028 Uiso 1 1 calc R . .
C4 C 1.1033(8) 0.1823(7) 0.8343(4) 0.0234(15) Uani 1 1 d . . .
H4 H 1.1240 0.2663 0.8304 0.028 Uiso 1 1 calc R . .
C6 C 0.7383(8) 0.1110(7) 1.0068(4) 0.0228(15) Uani 1 1 d . . .
H6 H 0.7166 0.1849 1.0277 0.027 Uiso 1 1 calc R . .
C7 C 0.6799(8) 0.0015(7) 1.0239(4) 0.0238(15) Uani 1 1 d . . .
H7 H 0.6163 0.0012 1.0567 0.029 Uiso 1 1 calc R . .
C8 C 0.7122(8) -0.1085(7) 0.9942(4) 0.0237(15) Uani 1 1 d . . .
C9 C 0.8076(8) -0.1086(7) 0.9477(4) 0.0242(15) Uani 1 1 d . . .
H9 H 0.8329 -0.1832 0.9286 0.029 Uiso 1 1 calc R . .
C10 C 0.8667(7) -0.0003(6) 0.9284(4) 0.0192(14) Uani 1 1 d . . .
C11 C 0.9700(8) 0.0199(6) 0.8808(4) 0.0210(14) Uani 1 1 d . . .
C12 C 0.8293(8) 0.1090(6) 0.9582(4) 0.0192(14) Uani 1 1 d . . .
C13 C 1.0026(8) 0.1426(7) 0.8738(4) 0.0210(14) Uani 1 1 d . . .
C14 C 1.2231(11) -0.1213(7) 0.7710(5) 0.0334(19) Uani 1 1 d . . .
H14A H 1.2888 -0.0791 0.7451 0.050 Uiso 1 1 calc R . .
H14B H 1.1545 -0.1699 0.7402 0.050 Uiso 1 1 calc R . .
H14C H 1.2785 -0.1748 0.8045 0.050 Uiso 1 1 calc R . .
C16 C 0.6447(9) -0.2260(7) 1.0136(5) 0.0320(18) Uani 1 1 d . . .
H16A H 0.5810 -0.2091 1.0471 0.048 Uiso 1 1 calc R . .
H16B H 0.7206 -0.2824 1.0329 0.048 Uiso 1 1 calc R . .
H16C H 0.5888 -0.2625 0.9731 0.048 Uiso 1 1 calc R . .
C17 C 0.6132(10) 0.2152(8) 0.8415(5) 0.0347(19) Uani 1 1 d . . .
C18 C 0.8069(11) 0.3413(9) 0.7797(5) 0.038(2) Uani 1 1 d . . .
C19 C 0.7813(10) 0.5105(7) 0.9349(5) 0.0315(18) Uani 1 1 d . . .
H19 H 0.8713 0.5192 0.9684 0.038 Uiso 1 1 calc R . .
C20 C 0.7582(10) 0.5590(7) 0.8695(5) 0.035(2) Uani 1 1 d . . .
H20 H 0.8278 0.6088 0.8478 0.041 Uiso 1 1 calc R . .
C21 C 0.6127(11) 0.5295(8) 0.8408(5) 0.041(2) Uani 1 1 d . . .
H21 H 0.5624 0.5564 0.7955 0.049 Uiso 1 1 calc R . .
C22 C 0.5492(11) 0.4669(8) 0.8900(6) 0.044(2) Uani 1 1 d . . .
H22 H 0.4462 0.4407 0.8854 0.053 Uiso 1 1 calc R . .
C23 C 0.6514(10) 0.4534(8) 0.9475(5) 0.036(2) Uani 1 1 d . . .
H23 H 0.6346 0.4162 0.9913 0.043 Uiso 1 1 calc R . .
O1 O 0.5427(9) 0.1317(7) 0.8311(4) 0.053(2) Uani 1 1 d . . .
O2 O 0.8472(11) 0.3373(9) 0.7286(4) 0.068(3) Uani 1 1 d . . .
B1 B 0.8510(12) 0.4150(9) 0.1187(5) 0.033(2) Uani 1 1 d . . .
F1 F 0.7126(6) 0.3663(6) 0.1154(4) 0.0534(16) Uani 1 1 d . . .
F2 F 0.9183(6) 0.3607(5) 0.0698(3) 0.0409(12) Uani 1 1 d . . .
F3 F 0.8387(9) 0.5391(5) 0.1073(3) 0.0614(19) Uani 1 1 d . . .
F4 F 0.9278(7) 0.3924(6) 0.1826(3) 0.0495(15) Uani 1 1 d . . .
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 0.0229(3) 0.0176(3) 0.0244(3) 0.0005(2) 0.0019(2) 0.0038(2)
S1 0.0209(8) 0.0144(8) 0.0221(8) -0.0008(6) 0.0051(7) 0.0022(6)
C1 0.015(3) 0.015(3) 0.028(4) 0.001(3) 0.006(3) 0.002(3)
C2 0.031(4) 0.016(3) 0.026(4) -0.005(3) 0.007(3) 0.001(3)
C3 0.021(4) 0.027(4) 0.022(3) 0.007(3) 0.004(3) -0.003(3)
C4 0.023(4) 0.019(3) 0.026(4) 0.006(3) 0.000(3) 0.000(3)
C6 0.023(4) 0.024(4) 0.022(3) -0.002(3) 0.002(3) 0.003(3)
C7 0.023(4) 0.026(4) 0.024(4) 0.000(3) 0.007(3) -0.002(3)
C8 0.021(4) 0.021(3) 0.029(4) 0.004(3) 0.002(3) 0.000(3)
C9 0.026(4) 0.017(3) 0.028(4) -0.002(3) 0.000(3) -0.001(3)
C10 0.015(3) 0.019(3) 0.024(3) 0.004(3) 0.003(3) 0.003(3)
C11 0.023(4) 0.016(3) 0.023(4) 0.001(3) 0.000(3) -0.001(3)
C12 0.020(3) 0.015(3) 0.021(3) 0.002(3) 0.002(3) 0.004(3)
C13 0.023(3) 0.018(3) 0.021(3) -0.002(3) 0.002(3) 0.005(3)
C14 0.048(5) 0.022(4) 0.033(4) 0.001(3) 0.016(4) 0.009(4)
C16 0.031(4) 0.024(4) 0.044(5) 0.003(4) 0.012(4) -0.006(3)
C17 0.033(5) 0.035(5) 0.034(5) -0.003(4) -0.001(4) 0.006(4)
C18 0.050(6) 0.037(5) 0.028(4) 0.006(4) 0.004(4) 0.013(4)
C19 0.032(4) 0.021(4) 0.040(5) -0.005(3) 0.002(4) 0.003(3)
C20 0.039(5) 0.017(4) 0.047(5) 0.004(3) 0.002(4) 0.003(3)
C21 0.046(5) 0.020(4) 0.051(6) -0.002(4) -0.012(4) 0.015(4)
C22 0.031(5) 0.027(4) 0.075(7) -0.012(5) 0.008(5) 0.008(4)
C23 0.040(5) 0.025(4) 0.045(5) -0.011(4) 0.019(4) 0.001(4)
O1 0.055(5) 0.035(4) 0.064(5) -0.003(4) -0.009(4) -0.014(3)
O2 0.089(7) 0.080(6) 0.039(4) 0.013(4) 0.024(4) 0.024(5)
B1 0.049(6) 0.020(4) 0.031(5) 0.000(4) 0.011(4) 0.000(4)
F1 0.037(3) 0.054(4) 0.072(4) 0.007(3) 0.018(3) 0.003(3)
F2 0.043(3) 0.040(3) 0.041(3) -0.011(2) 0.011(2) -0.001(3)
F3 0.105(6) 0.022(3) 0.058(4) 0.003(3) 0.016(4) 0.006(3)
F4 0.057(4) 0.060(4) 0.031(3) 0.005(3) 0.006(3) -0.005(3)
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 C18 1.909(9) . ?
Ru1 C17 1.910(10) . ?
Ru1 C21 2.211(8) . ?
Ru1 C23 2.223(8) . ?
Ru1 C22 2.223(9) . ?
Ru1 C19 2.235(8) . ?
Ru1 C20 2.248(8) . ?
Ru1 S1 2.400(2) . ?
S1 C13 1.779(7) . ?
S1 C12 1.781(7) . ?
C1 C11 1.380(10) . ?
C1 C2 1.430(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(10) . ?
C2 C14 1.501(10) . ?
C3 C4 1.382(11) . ?
C3 H3 0.9500 . ?
C4 C13 1.389(11) . ?
C4 H4 0.9500 . ?
C6 C12 1.387(10) . ?
C6 C7 1.387(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(11) . ?
C8 C16 1.515(10) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C12 1.409(10) . ?
C10 C11 1.475(10) . ?
C11 C13 1.396(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O1 1.134(11) . ?
C18 O2 1.140(11) . ?
C19 C20 1.397(13) . ?
C19 C23 1.427(12) . ?
C19 H19 1.0000 . ?
C20 C21 1.438(13) . ?
C20 H20 1.0000 . ?
C21 C22 1.406(15) . ?
C21 H21 1.0000 . ?
C22 C23 1.389(15) . ?
C22 H22 1.0000 . ?
C23 H23 1.0000 . ?
B1 F2 1.378(11) . ?
B1 F3 1.387(11) . ?
B1 F4 1.389(12) . ?
B1 F1 1.398(12) . ?