#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4060277.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_4060277
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum 'C20 H15 B F4 O2 Ru S'
_chemical_formula_weight  507.26
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  11.699(4)
_cell_length_b  12.520(5)
_cell_length_c  13.149(5)
_cell_angle_alpha  90.00
_cell_angle_beta  94.534(6)
_cell_angle_gamma  90.00
_cell_volume  1920.0(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.755
_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 0.64089(5) 0.42801(5) 0.75372(5) 0.0223(3) Uani 1 1 d . . .
S1 S 0.81129(16) 0.50452(15) 0.83292(15) 0.0252(4) Uani 1 1 d . . .
C1 C 1.0608(8) 0.3244(7) 0.9602(7) 0.038(2) Uani 1 1 d . . .
H1 H 1.1345 0.3033 0.9419 0.046 Uiso 1 1 calc R . .
C2 C 1.0232(9) 0.2930(7) 1.0519(7) 0.042(2) Uani 1 1 d . . .
H2 H 1.0706 0.2488 1.0963 0.050 Uiso 1 1 calc R . .
C3 C 0.9176(9) 0.3246(8) 1.0803(7) 0.043(2) Uani 1 1 d . . .
H3 H 0.8939 0.3022 1.1444 0.052 Uiso 1 1 calc R . .
C4 C 0.8429(8) 0.3899(7) 1.0161(6) 0.0347(19) Uani 1 1 d . . .
C6 C 0.9370(8) 0.5571(7) 0.6663(7) 0.037(2) Uani 1 1 d . . .
H6 H 0.8759 0.6011 0.6392 0.044 Uiso 1 1 calc R . .
C7 C 1.0374(8) 0.5490(8) 0.6184(7) 0.041(2) Uani 1 1 d . . .
H7 H 1.0462 0.5891 0.5582 0.049 Uiso 1 1 calc R . .
C8 C 1.1255(8) 0.4831(8) 0.6573(7) 0.038(2) Uani 1 1 d . . .
H8 H 1.1935 0.4777 0.6225 0.046 Uiso 1 1 calc R . .
C9 C 1.1163(7) 0.4251(7) 0.7455(8) 0.038(2) Uani 1 1 d . . .
H9 H 1.1770 0.3800 0.7716 0.046 Uiso 1 1 calc R . .
C10 C 1.0163(7) 0.4340(6) 0.7956(7) 0.0311(19) Uani 1 1 d . . .
C11 C 0.9904(7) 0.3876(7) 0.8940(7) 0.0308(18) Uani 1 1 d . . .
C12 C 0.9277(6) 0.4986(6) 0.7559(6) 0.0266(16) Uani 1 1 d . . .
C13 C 0.8835(7) 0.4175(6) 0.9240(6) 0.0281(17) Uani 1 1 d . . .
C14 C 0.7307(9) 0.4252(9) 1.0500(7) 0.046(2) Uani 1 1 d . . .
H14A H 0.6909 0.4693 0.9967 0.069 Uiso 1 1 calc R . .
H14B H 0.7435 0.4672 1.1129 0.069 Uiso 1 1 calc R . .
H14C H 0.6838 0.3626 1.0629 0.069 Uiso 1 1 calc R . .
C17 C 0.7034(9) 0.4001(7) 0.6263(7) 0.039(2) Uani 1 1 d . . .
C18 C 0.6807(7) 0.2876(7) 0.7994(6) 0.0307(18) Uani 1 1 d . . .
C19 C 0.5379(7) 0.5385(8) 0.8426(7) 0.040(2) Uani 1 1 d . . .
H19 H 0.5655 0.5759 0.9071 0.047 Uiso 1 1 calc R . .
C20 C 0.4821(8) 0.4403(8) 0.8359(7) 0.040(2) Uani 1 1 d . . .
H20 H 0.4630 0.3951 0.8949 0.048 Uiso 1 1 calc R . .
C21 C 0.4510(7) 0.4182(8) 0.7320(8) 0.040(2) Uani 1 1 d . . .
H21 H 0.4053 0.3556 0.7046 0.048 Uiso 1 1 calc R . .
C22 C 0.4887(7) 0.5048(8) 0.6746(8) 0.040(2) Uani 1 1 d . . .
H22 H 0.4741 0.5143 0.5992 0.048 Uiso 1 1 calc R . .
C23 C 0.5428(8) 0.5792(7) 0.7429(8) 0.041(2) Uani 1 1 d . . .
H23 H 0.5733 0.6507 0.7245 0.050 Uiso 1 1 calc R . .
O1 O 0.7386(6) 0.3827(6) 0.5504(5) 0.0445(16) Uani 1 1 d . . .
O2 O 0.7016(6) 0.2031(5) 0.8265(5) 0.0471(17) Uani 1 1 d . . .
B1 B 0.3654(9) 0.2098(9) 0.9872(9) 0.040(2) Uani 1 1 d . . .
F1 F 0.3188(6) 0.2595(6) 1.0683(5) 0.070(2) Uani 1 1 d . . .
F2 F 0.3206(5) 0.2528(5) 0.8957(5) 0.0602(17) Uani 1 1 d . . .
F3 F 0.4827(5) 0.2247(7) 0.9968(6) 0.083(2) Uani 1 1 d . . .
F4 F 0.3406(7) 0.1033(5) 0.9901(5) 0.0678(19) 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 0.0171(4) 0.0246(4) 0.0249(4) -0.0006(2) 0.0001(2) 0.0001(2)
S1 0.0206(9) 0.0265(10) 0.0281(10) -0.0023(8) 0.0006(7) -0.0007(7)
C1 0.032(4) 0.035(5) 0.046(5) 0.002(4) -0.010(4) 0.001(4)
C2 0.051(6) 0.031(5) 0.042(5) 0.004(4) -0.010(4) -0.001(4)
C3 0.054(6) 0.043(5) 0.031(5) 0.005(4) -0.009(4) -0.019(5)
C4 0.038(5) 0.038(5) 0.028(4) -0.006(4) -0.002(4) -0.009(4)
C6 0.029(4) 0.044(5) 0.036(5) 0.001(4) 0.001(4) -0.009(4)
C7 0.044(5) 0.048(6) 0.032(5) -0.002(4) 0.006(4) -0.007(4)
C8 0.033(5) 0.047(5) 0.035(5) -0.004(4) 0.010(4) -0.009(4)
C9 0.016(4) 0.039(5) 0.060(6) -0.013(4) 0.009(4) -0.001(3)
C10 0.025(4) 0.026(4) 0.041(5) -0.006(3) 0.000(4) -0.003(3)
C11 0.032(4) 0.025(4) 0.034(4) -0.005(3) -0.005(3) -0.002(3)
C12 0.019(4) 0.028(4) 0.033(4) -0.003(3) 0.000(3) -0.005(3)
C13 0.025(4) 0.026(4) 0.032(4) -0.002(3) -0.006(3) -0.004(3)
C14 0.046(6) 0.065(7) 0.027(5) -0.002(4) 0.005(4) 0.001(5)
C17 0.059(6) 0.033(5) 0.024(4) -0.001(4) 0.005(4) -0.016(4)
C18 0.028(4) 0.030(5) 0.034(4) -0.002(4) -0.004(3) -0.006(3)
C19 0.025(4) 0.050(5) 0.045(5) -0.013(4) 0.006(4) 0.012(4)
C20 0.027(4) 0.056(6) 0.038(5) 0.008(4) 0.006(4) 0.007(4)
C21 0.013(4) 0.051(6) 0.056(6) -0.004(4) -0.002(4) 0.000(3)
C22 0.022(4) 0.046(5) 0.052(6) 0.003(4) -0.001(4) 0.011(4)
C23 0.033(5) 0.028(5) 0.062(6) 0.003(4) 0.001(4) 0.010(4)
O1 0.050(4) 0.047(4) 0.037(4) -0.003(3) 0.009(3) 0.004(3)
O2 0.050(4) 0.031(4) 0.058(4) 0.009(3) -0.008(3) -0.001(3)
B1 0.038(5) 0.032(5) 0.051(6) 0.000(5) 0.006(5) 0.004(4)
F1 0.060(4) 0.072(5) 0.074(4) -0.035(4) -0.010(3) 0.024(3)
F2 0.040(3) 0.068(4) 0.072(4) 0.024(3) 0.000(3) 0.015(3)
F3 0.029(3) 0.118(7) 0.099(6) 0.028(5) -0.003(3) 0.002(4)
F4 0.107(6) 0.041(3) 0.055(4) -0.002(3) 0.008(4) -0.009(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 C18 1.903(9) . ?
Ru1 C17 1.912(9) . ?
Ru1 C22 2.210(9) . ?
Ru1 C23 2.212(8) . ?
Ru1 C21 2.221(8) . ?
Ru1 C19 2.225(8) . ?
Ru1 C20 2.227(9) . ?
Ru1 S1 2.377(2) . ?
S1 C12 1.763(8) . ?
S1 C13 1.782(8) . ?
C1 C2 1.373(14) . ?
C1 C11 1.395(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(13) . ?
C3 H3 0.9500 . ?
C4 C13 1.379(12) . ?
C4 C14 1.487(14) . ?
C6 C7 1.379(13) . ?
C6 C12 1.398(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(12) . ?
C9 H9 0.9500 . ?
C10 C12 1.384(11) . ?
C10 C11 1.472(12) . ?
C11 C13 1.392(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 O1 1.131(11) . ?
C18 O2 1.137(10) . ?
C19 C20 1.392(14) . ?
C19 C23 1.412(14) . ?
C19 H19 1.0000 . ?
C20 C21 1.413(14) . ?
C20 H20 1.0000 . ?
C21 C22 1.411(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.408(14) . ?
C22 H22 1.0000 . ?
C23 H23 1.0000 . ?
B1 F4 1.367(13) . ?
B1 F3 1.380(12) . ?
B1 F2 1.382(13) . ?
B1 F1 1.384(12) . ?