#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061951.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_4061951
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C26 H31 Ru, C24 H20 B'
_chemical_formula_sum            'C50 H51 B Ru'
_chemical_formula_weight         763.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9394(13)
_cell_length_b                   11.5873(15)
_cell_length_c                   34.429(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3965.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.279
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061951
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'
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 0.657719(17) 0.640525(15) 0.894875(5) 0.03032(7) Uani 1 1 d . . .
C1 C 0.6863(3) 0.8246(2) 0.90681(7) 0.0370(5) Uani 1 1 d . . .
C2 C 0.7838(3) 0.7582(2) 0.92833(8) 0.0413(6) Uani 1 1 d . . .
C3 C 0.7129(3) 0.6850(2) 0.95436(7) 0.0448(6) Uani 1 1 d . . .
C4 C 0.5718(3) 0.7045(2) 0.94899(7) 0.0418(6) Uani 1 1 d . . .
C5 C 0.5551(3) 0.7907(2) 0.91984(7) 0.0390(5) Uani 1 1 d . . .
C6 C 0.7179(3) 0.9146(2) 0.87737(9) 0.0537(7) Uani 1 1 d . . .
H6A H 0.7255 0.9884 0.8899 0.081 Uiso 1 1 calc R . .
H6B H 0.6472 0.9174 0.8582 0.081 Uiso 1 1 calc R . .
H6C H 0.8014 0.8962 0.8650 0.081 Uiso 1 1 calc R . .
C7 C 0.9338(3) 0.7693(3) 0.92520(11) 0.0638(9) Uani 1 1 d . . .
H7A H 0.9654 0.8272 0.9430 0.096 Uiso 1 1 calc R . .
H7B H 0.9568 0.7911 0.8992 0.096 Uiso 1 1 calc R . .
H7C H 0.9752 0.6967 0.9314 0.096 Uiso 1 1 calc R . .
C8 C 0.7761(4) 0.6066(3) 0.98406(9) 0.0703(10) Uani 1 1 d . . .
H8A H 0.7898 0.6482 1.0079 0.105 Uiso 1 1 calc R . .
H8B H 0.8611 0.5794 0.9747 0.105 Uiso 1 1 calc R . .
H8C H 0.7178 0.5420 0.9886 0.105 Uiso 1 1 calc R . .
C9 C 0.4619(4) 0.6483(3) 0.97176(10) 0.0657(9) Uani 1 1 d . . .
H9A H 0.4429 0.6939 0.9943 0.099 Uiso 1 1 calc R . .
H9B H 0.4900 0.5725 0.9797 0.099 Uiso 1 1 calc R . .
H9C H 0.3823 0.6424 0.9559 0.099 Uiso 1 1 calc R . .
C10 C 0.4243(3) 0.8439(2) 0.90747(10) 0.0552(7) Uani 1 1 d . . .
H10A H 0.4049 0.9087 0.9239 0.083 Uiso 1 1 calc R . .
H10B H 0.3536 0.7879 0.9096 0.083 Uiso 1 1 calc R . .
H10C H 0.4305 0.8692 0.8810 0.083 Uiso 1 1 calc R . .
C11 C 0.6388(2) 0.6214(2) 0.82996(7) 0.0342(5) Uani 1 1 d . . .
C12 C 0.7704(2) 0.5900(2) 0.84256(7) 0.0374(5) Uani 1 1 d . . .
H12A H 0.8471 0.6370 0.8344 0.045 Uiso 1 1 calc R . .
C13 C 0.7900(3) 0.5045(2) 0.87144(7) 0.0431(6) Uani 1 1 d . . .
H13A H 0.8798 0.4933 0.8828 0.052 Uiso 1 1 calc R . .
C14 C 0.6798(3) 0.4504(2) 0.88823(8) 0.0443(6) Uani 1 1 d . . .
H14A H 0.6935 0.4026 0.9114 0.053 Uiso 1 1 calc R . .
C15 C 0.5480(3) 0.4814(2) 0.87706(8) 0.0426(6) Uani 1 1 d . . .
H15A H 0.4715 0.4544 0.8924 0.051 Uiso 1 1 calc R . .
C16 C 0.5282(2) 0.5665(2) 0.84828(7) 0.0373(5) Uani 1 1 d . . .
H16A H 0.4377 0.5982 0.8443 0.045 Uiso 1 1 calc R . .
C17 C 0.6155(2) 0.7095(2) 0.80015(7) 0.0377(5) Uani 1 1 d . . .
C18 C 0.6898(3) 0.7332(2) 0.76857(7) 0.0445(6) Uani 1 1 d . . .
C19 C 0.8173(3) 0.6802(3) 0.75438(9) 0.0593(8) Uani 1 1 d . . .
H19A H 0.8530 0.6293 0.7739 0.089 Uiso 1 1 calc R . .
H19B H 0.8816 0.7399 0.7491 0.089 Uiso 1 1 calc R . .
H19C H 0.7993 0.6374 0.7310 0.089 Uiso 1 1 calc R . .
C20 C 0.4853(3) 0.7771(2) 0.79640(8) 0.0479(6) Uani 1 1 d . . .
H20A H 0.4362 0.7892 0.8206 0.058 Uiso 1 1 calc R . .
C21 C 0.4028(3) 0.7291(3) 0.76283(10) 0.0651(9) Uani 1 1 d . . .
H21A H 0.3499 0.6581 0.7650 0.078 Uiso 1 1 calc R . .
C22 C 0.4852(4) 0.7560(3) 0.72815(9) 0.0683(9) Uani 1 1 d . . .
H22A H 0.4903 0.7035 0.7059 0.082 Uiso 1 1 calc R . .
C23 C 0.3627(4) 0.8270(4) 0.73601(11) 0.0826(12) Uani 1 1 d . . .
H23A H 0.2821 0.8237 0.7194 0.099 Uiso 1 1 calc R . .
C24 C 0.4089(4) 0.9367(3) 0.75548(12) 0.0807(11) Uani 1 1 d . . .
H24A H 0.3436 0.9655 0.7739 0.097 Uiso 1 1 calc R . .
H24B H 0.4307 0.9965 0.7369 0.097 Uiso 1 1 calc R . .
C25 C 0.5326(4) 0.8887(3) 0.77536(10) 0.0615(8) Uani 1 1 d . . .
H25A H 0.5863 0.9431 0.7908 0.074 Uiso 1 1 calc R . .
C26 C 0.6090(3) 0.8179(3) 0.74434(8) 0.0575(7) Uani 1 1 d . . .
H26A H 0.6604 0.8631 0.7255 0.069 Uiso 1 1 calc R . .
B1 B 0.1098(3) 0.2233(3) 0.88966(8) 0.0389(6) Uani 1 1 d . . .
C27 C 0.0029(2) 0.2100(2) 0.92572(7) 0.0402(5) Uani 1 1 d . . .
C28 C -0.0567(3) 0.2986(2) 0.94677(8) 0.0453(6) Uani 1 1 d . . .
H28A H -0.0405 0.3745 0.9393 0.054 Uiso 1 1 calc R . .
C29 C -0.1391(3) 0.2784(3) 0.97840(9) 0.0569(7) Uani 1 1 d . . .
H29A H -0.1756 0.3405 0.9918 0.068 Uiso 1 1 calc R . .
C30 C -0.1673(3) 0.1681(3) 0.99011(9) 0.0557(7) Uani 1 1 d . . .
H30A H -0.2221 0.1548 1.0114 0.067 Uiso 1 1 calc R . .
C31 C -0.1136(3) 0.0783(3) 0.96996(9) 0.0601(8) Uani 1 1 d . . .
H31A H -0.1325 0.0028 0.9773 0.072 Uiso 1 1 calc R . .
C32 C -0.0311(3) 0.0993(3) 0.93868(9) 0.0568(7) Uani 1 1 d . . .
H32A H 0.0040 0.0363 0.9254 0.068 Uiso 1 1 calc R . .
C33 C 0.1220(2) 0.3561(2) 0.87335(8) 0.0399(5) Uani 1 1 d . . .
C34 C 0.0983(3) 0.3908(2) 0.83494(8) 0.0475(6) Uani 1 1 d . . .
H34A H 0.0703 0.3356 0.8170 0.057 Uiso 1 1 calc R . .
C35 C 0.1150(3) 0.5044(3) 0.82230(10) 0.0583(8) Uani 1 1 d . . .
H35A H 0.0996 0.5227 0.7963 0.070 Uiso 1 1 calc R . .
C36 C 0.1538(3) 0.5889(3) 0.84780(11) 0.0614(8) Uani 1 1 d . . .
H36A H 0.1622 0.6650 0.8396 0.074 Uiso 1 1 calc R . .
C37 C 0.1800(3) 0.5590(3) 0.88591(11) 0.0574(8) Uani 1 1 d . . .
H37A H 0.2073 0.6154 0.9035 0.069 Uiso 1 1 calc R . .
C38 C 0.1662(2) 0.4457(2) 0.89819(9) 0.0482(7) Uani 1 1 d . . .
H38A H 0.1870 0.4279 0.9239 0.058 Uiso 1 1 calc R . .
C39 C 0.2620(3) 0.1898(2) 0.90487(8) 0.0455(6) Uani 1 1 d . . .
C40 C 0.2947(4) 0.1559(3) 0.94230(10) 0.0644(9) Uani 1 1 d . . .
H40A H 0.2264 0.1469 0.9603 0.077 Uiso 1 1 calc R . .
C41 C 0.4281(5) 0.1347(3) 0.95376(14) 0.0935(16) Uani 1 1 d . . .
H41A H 0.4474 0.1120 0.9791 0.112 Uiso 1 1 calc R . .
C42 C 0.5310(4) 0.1476(3) 0.92722(17) 0.0937(17) Uani 1 1 d . . .
H42A H 0.6197 0.1352 0.9349 0.112 Uiso 1 1 calc R . .
C43 C 0.5020(3) 0.1789(3) 0.88969(15) 0.0819(13) Uani 1 1 d . . .
H43A H 0.5703 0.1858 0.8716 0.098 Uiso 1 1 calc R . .
C44 C 0.3703(3) 0.1999(3) 0.87919(11) 0.0611(8) Uani 1 1 d . . .
H44A H 0.3521 0.2220 0.8537 0.073 Uiso 1 1 calc R . .
C45 C 0.0567(3) 0.1344(2) 0.85548(8) 0.0437(6) Uani 1 1 d . . .
C46 C 0.1218(3) 0.0345(3) 0.84447(9) 0.0553(7) Uani 1 1 d . . .
H46A H 0.2039 0.0166 0.8561 0.066 Uiso 1 1 calc R . .
C47 C 0.0689(4) -0.0417(3) 0.81626(11) 0.0744(11) Uani 1 1 d . . .
H47A H 0.1145 -0.1092 0.8100 0.089 Uiso 1 1 calc R . .
C48 C -0.0511(5) -0.0150(4) 0.79814(10) 0.0804(12) Uani 1 1 d . . .
H48A H -0.0857 -0.0633 0.7789 0.096 Uiso 1 1 calc R . .
C49 C -0.1185(4) 0.0817(4) 0.80830(10) 0.0734(10) Uani 1 1 d . . .
H49A H -0.1997 0.0998 0.7962 0.088 Uiso 1 1 calc R . .
C50 C -0.0666(3) 0.1534(3) 0.83673(9) 0.0573(8) Uani 1 1 d . . .
H50A H -0.1164 0.2179 0.8438 0.069 Uiso 1 1 calc R . .
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 C2 2.176(2) . ?
Ru1 C3 2.178(2) . ?
Ru1 C4 2.185(2) . ?
Ru1 C1 2.191(2) . ?
Ru1 C5 2.195(2) . ?
Ru1 C12 2.208(2) . ?
Ru1 C13 2.209(2) . ?
Ru1 C16 2.221(2) . ?
Ru1 C14 2.226(2) . ?
Ru1 C15 2.226(2) . ?
Ru1 C11 2.252(2) . ?
C1 C5 1.437(4) . ?
C1 C2 1.438(4) . ?
C1 C6 1.490(4) . ?
C2 C3 1.424(4) . ?
C2 C7 1.501(4) . ?
C3 C4 1.431(4) . ?
C3 C8 1.502(4) . ?
C4 C5 1.424(4) . ?
C4 C9 1.498(4) . ?
C5 C10 1.498(4) . ?
C11 C16 1.422(3) . ?
C11 C12 1.422(3) . ?
C11 C17 1.464(3) . ?
C12 C13 1.416(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.411(4) . ?
C17 C18 1.348(4) . ?
C17 C20 1.518(4) . ?
C18 C19 1.493(4) . ?
C18 C26 1.514(4) . ?
C20 C21 1.517(4) . ?
C20 C25 1.557(4) . ?
C21 C22 1.486(5) . ?
C21 C23 1.514(5) . ?
C22 C23 1.496(6) . ?
C22 C26 1.526(5) . ?
C23 C24 1.507(6) . ?
C24 C25 1.509(5) . ?
C25 C26 1.550(5) . ?
B1 C33 1.643(4) . ?
B1 C39 1.644(4) . ?
B1 C45 1.648(4) . ?
B1 C27 1.648(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.400(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.370(4) . ?
C30 C31 1.362(5) . ?
C31 C32 1.381(4) . ?
C33 C34 1.400(4) . ?
C33 C38 1.413(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.369(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.386(4) . ?
C39 C40 1.383(4) . ?
C39 C44 1.403(4) . ?
C40 C41 1.402(5) . ?
C41 C42 1.385(7) . ?
C42 C43 1.370(7) . ?
C43 C44 1.377(4) . ?
C45 C46 1.381(4) . ?
C45 C50 1.398(4) . ?
C46 C47 1.411(4) . ?
C47 C48 1.376(6) . ?
C48 C49 1.353(6) . ?
C49 C50 1.381(5) . ?
