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#$Date: 2018-01-29 18:13:51 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061008.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_4061008
loop_
_publ_author_name
'Klein, David P.'
'Ellern, Arkady'
'Angelici, Robert J.'
_publ_section_title
;
 New Mechanism for the Intermolecular Hydroamination of Alkynes:
 Catalysis by Dinuclear Ruthenium Complexes with a Rigid Dicyclopentadienyl
 Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5662
_journal_page_last               5670
_journal_paper_doi               10.1021/om049377u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C25 H24 O3 Ru2 Si2'
_chemical_formula_weight         630.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.490(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.495(7)
_cell_length_b                   8.7563(16)
_cell_length_c                   15.913(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4766.2(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.758
_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      'C 2/c'
_cod_database_code               4061008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru1 Ru 0.078047(6) 0.93851(2) 0.372036(13) 0.02049(7) Uani 1 1 d . . .
Ru2 Ru 0.132474(6) 0.72942(2) 0.347089(13) 0.01838(7) Uani 1 1 d . . .
Si1 Si 0.14146(2) 0.80329(9) 0.57138(5) 0.02565(16) Uani 1 1 d . . .
Si2 Si 0.06588(2) 0.56653(8) 0.45239(5) 0.02473(16) Uani 1 1 d . . .
C1 C 0.18141(8) 0.6323(3) 0.45806(17) 0.0263(6) Uani 1 1 d . . .
H1 H 0.2078 0.6792 0.4816 0.032 Uiso 1 1 calc R . .
C2 C 0.17133(9) 0.5260(3) 0.38913(19) 0.0290(6) Uani 1 1 d . . .
H2 H 0.1896 0.4822 0.3573 0.035 Uiso 1 1 calc R . .
C3 C 0.13196(9) 0.4778(3) 0.38014(18) 0.0276(6) Uani 1 1 d . . .
H3 H 0.1179 0.3956 0.3403 0.033 Uiso 1 1 calc R . .
C4 C 0.11723(8) 0.5597(3) 0.44098(18) 0.0242(6) Uani 1 1 d . . .
C5 C 0.14832(8) 0.6584(3) 0.49082(17) 0.0237(5) Uani 1 1 d . . .
C6 C 0.18031(9) 0.9514(4) 0.5899(2) 0.0369(7) Uani 1 1 d . . .
H6A H 0.2058 0.9039 0.6152 0.055 Uiso 1 1 calc R . .
H6B H 0.1754 1.0291 0.6300 0.055 Uiso 1 1 calc R . .
H6C H 0.1802 0.9995 0.5342 0.055 Uiso 1 1 calc R . .
C7 C 0.14078(9) 0.7151(4) 0.67808(19) 0.0366(7) Uani 1 1 d . . .
H7A H 0.1635 0.6481 0.6981 0.055 Uiso 1 1 calc R . .
H7B H 0.1168 0.6553 0.6707 0.055 Uiso 1 1 calc R . .
H7C H 0.1417 0.7958 0.7213 0.055 Uiso 1 1 calc R . .
C8 C 0.03126(10) 0.4804(4) 0.3557(2) 0.0360(7) Uani 1 1 d . . .
H8A H 0.0298 0.3699 0.3643 0.054 Uiso 1 1 calc R . .
H8B H 0.0404 0.5001 0.3037 0.054 Uiso 1 1 calc R . .
H8C H 0.0053 0.5256 0.3478 0.054 Uiso 1 1 calc R . .
C9 C 0.06053(10) 0.4668(4) 0.5521(2) 0.0392(7) Uani 1 1 d . . .
H9A H 0.0333 0.4735 0.5547 0.059 Uiso 1 1 calc R . .
H9B H 0.0776 0.5152 0.6039 0.059 Uiso 1 1 calc R . .
H9C H 0.0679 0.3592 0.5500 0.059 Uiso 1 1 calc R . .
C10 C 0.05980(8) 0.7780(3) 0.46526(18) 0.0238(5) Uani 1 1 d . . .
C11 C 0.02728(8) 0.8734(3) 0.42665(18) 0.0263(6) Uani 1 1 d . . .
H11 H 0.0009 0.8379 0.3920 0.032 Uiso 1 1 calc R . .
C12 C 0.03822(8) 1.0277(3) 0.4502(2) 0.0296(6) Uani 1 1 d . . .
H12 H 0.0207 1.1188 0.4352 0.035 Uiso 1 1 calc R . .
C13 C 0.07683(9) 1.0275(3) 0.50588(19) 0.0300(6) Uani 1 1 d . . .
H13 H 0.0913 1.1191 0.5356 0.036 Uiso 1 1 calc R . .
C14 C 0.09121(8) 0.8744(3) 0.51494(17) 0.0259(5) Uani 1 1 d . . .
C15 C 0.05913(9) 1.0610(3) 0.2739(2) 0.0300(6) Uani 1 1 d . . .
C16 C 0.07505(8) 0.7752(3) 0.28207(18) 0.0226(5) Uani 1 1 d . . .
C17 C 0.13111(8) 1.0428(3) 0.37517(19) 0.0269(6) Uani 1 1 d . . .
H17 H 0.1358 1.1489 0.3857 0.032 Uiso 1 1 calc R . .
C18 C 0.15752(8) 0.9487(3) 0.36123(18) 0.0234(5) Uani 1 1 d . . .
C19 C 0.19818(8) 0.9851(3) 0.35937(18) 0.0275(6) Uani 1 1 d . . .
C20 C 0.21463(10) 1.1265(4) 0.3909(2) 0.0390(7) Uani 1 1 d . . .
H20 H 0.2001 1.1954 0.4161 0.047 Uiso 1 1 calc R . .
C21 C 0.25169(10) 1.1676(4) 0.3860(3) 0.0499(9) Uani 1 1 d . . .
H21 H 0.2623 1.2640 0.4076 0.060 Uiso 1 1 calc R . .
C22 C 0.27335(10) 1.0676(5) 0.3496(3) 0.0482(10) Uani 1 1 d . . .
H22 H 0.2987 1.0957 0.3457 0.058 Uiso 1 1 calc R . .
C23 C 0.25791(9) 0.9274(4) 0.3192(2) 0.0435(8) Uani 1 1 d . . .
H23 H 0.2727 0.8588 0.2944 0.052 Uiso 1 1 calc R . .
C24 C 0.22085(8) 0.8859(4) 0.3246(2) 0.0339(6) Uani 1 1 d . . .
H24 H 0.2108 0.7882 0.3043 0.041 Uiso 1 1 calc R . .
C25 C 0.13651(8) 0.7416(3) 0.23393(19) 0.0248(6) Uani 1 1 d . . .
O1 O 0.04706(8) 1.1356(3) 0.21384(17) 0.0493(6) Uani 1 1 d . . .
O2 O 0.05224(6) 0.7236(2) 0.22119(14) 0.0315(5) Uani 1 1 d . . .
O3 O 0.13845(6) 0.7457(3) 0.16312(14) 0.0356(5) 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
Ru1 C15 1.865(3) . ?
Ru1 C16 2.006(3) . ?
Ru1 C17 2.082(3) . ?
Ru1 C12 2.257(3) . ?
Ru1 C10 2.260(3) . ?
Ru1 C14 2.266(3) . ?
Ru1 C11 2.273(3) . ?
Ru1 C13 2.279(3) . ?
Ru1 Ru2 2.7661(4) . ?
Ru2 C25 1.847(3) . ?
Ru2 C16 2.064(3) . ?
Ru2 C18 2.103(3) . ?
Ru2 C2 2.243(3) . ?
Ru2 C3 2.267(3) . ?
Ru2 C4 2.273(3) . ?
Ru2 C1 2.285(3) . ?
Ru2 C5 2.291(3) . ?
Si1 C6 1.858(3) . ?
Si1 C5 1.865(3) . ?
Si1 C7 1.871(3) . ?
Si1 C14 1.876(3) . ?
Si2 C8 1.854(3) . ?
Si2 C9 1.865(3) . ?
Si2 C4 1.880(3) . ?
Si2 C10 1.882(3) . ?
C1 C2 1.410(4) . ?
C1 C5 1.425(4) . ?
C2 C3 1.430(4) . ?
C3 C4 1.413(4) . ?
C4 C5 1.458(4) . ?
C10 C11 1.424(4) . ?
C10 C14 1.453(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.428(4) . ?
C15 O1 1.142(4) . ?
C16 O2 1.174(3) . ?
C17 C18 1.311(4) . ?
C18 C19 1.486(4) . ?
C19 C24 1.395(5) . ?
C19 C20 1.404(4) . ?
C20 C21 1.386(5) . ?
C21 C22 1.390(6) . ?
C22 C23 1.378(5) . ?
C23 C24 1.390(4) . ?
C25 O3 1.148(4) . ?
