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#$Date: 2018-08-20 04:16:35 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061082.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_4061082
loop_
_publ_author_name
'Nishibayashi, Yoshiaki'
'Imajima, Hiroaki'
'Onodera, Gen'
'Inada, Youichi'
'Hidai, Masanobu'
'Uemura, Sakae'
_publ_section_title
;
 Preparation of Alkanechalcogenolate- and Benzenechalcogenolate-Bridged
 Diruthenium Complexes and Their Catalytic Activity toward Propargylation
 of Acetone with Propargylic Alcohol
;
_journal_coden_ASTM              ORGND7
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5100
_journal_page_last               5103
_journal_paper_doi               10.1021/om049475f
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C26 H44 Cl2 Ru2 Se2 '
_chemical_formula_sum            'C26 H44 Cl2 Ru2 Se2'
_chemical_formula_weight         787.60
_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
_cell_angle_beta                 121.893(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.156(1)
_cell_length_b                   8.7281(4)
_cell_length_c                   18.2543(9)
_cell_measurement_temperature    296.1
_cell_volume                     2861.9(2)
_exptl_crystal_density_diffrn    1.828
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H44 Cl2 Ru2 Se2 '
_cod_database_code               4061082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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 0.08113(4) 0.00207(8) 0.30632(4) 0.0213(2) Uani 1.00 1 d . . .
C8 C 0.2011(7) -0.038(1) 0.5195(6) 0.051(3) Uani 1.00 1 d . . .
C9 C 0.0980(6) -0.320(1) 0.4202(7) 0.045(3) Uani 1.00 1 d . . .
C13 C -0.0453(6) 0.255(2) 0.0179(7) 0.054(3) Uani 1.00 1 d . . .
C1 C 0.1739(5) -0.112(1) 0.3006(7) 0.036(3) Uani 1.00 1 d . . .
C6 C 0.1969(6) -0.099(1) 0.2369(7) 0.049(3) Uani 1.00 1 d . . .
Se1 Se 0.00882(5) 0.0265(1) 0.15039(6) 0.0258(2) Uani 1.00 1 d . . .
Cl1 Cl 0.1035(1) 0.2754(3) 0.3260(2) 0.0346(6) Uani 1.00 1 d . . .
C3 C 0.1771(5) -0.086(1) 0.4297(6) 0.032(2) Uani 1.00 1 d . . .
C10 C 0.0949(7) -0.356(1) 0.2410(7) 0.046(3) Uani 1.00 1 d . . .
C12 C 0.0920(6) 0.259(1) 0.1259(8) 0.052(4) Uani 1.00 1 d . . .
C5 C 0.1259(5) -0.227(1) 0.3008(7) 0.034(3) Uani 1.00 1 d . . .
C4 C 0.1289(5) -0.211(1) 0.3833(6) 0.033(3) Uani 1.00 1 d . . .
C2 C 0.2057(5) -0.027(1) 0.3807(6) 0.035(3) Uani 1.00 1 d . . .
C7 C 0.2630(6) 0.101(1) 0.4101(8) 0.052(3) Uani 1.00 1 d . . .
C11 C 0.0151(6) 0.237(1) 0.1117(7) 0.036(3) Uani 1.00 1 d . . .
H1 H 0.2221(6) -0.190(1) 0.2377(7) 0.063(5) Uiso 1.00 1 c . . .
H2 H 0.1540(6) -0.085(1) 0.1809(7) 0.063(5) Uiso 1.00 1 c . . .
H3 H 0.2292(6) -0.014(1) 0.2512(7) 0.063(5) Uiso 1.00 1 c . . .
H4 H 0.3074(6) 0.071(1) 0.4619(8) 0.060(4) Uiso 1.00 1 c . . .
H5 H 0.2736(6) 0.119(1) 0.3664(8) 0.060(4) Uiso 1.00 1 c . . .
H6 H 0.2436(6) 0.191(1) 0.4199(8) 0.060(4) Uiso 1.00 1 c . . .
H7 H 0.1736(7) -0.095(1) 0.5379(6) 0.054(4) Uiso 1.00 1 c . . .
H8 H 0.2527(7) -0.058(1) 0.5571(6) 0.054(4) Uiso 1.00 1 c . . .
H9 H 0.1917(7) 0.068(1) 0.5204(6) 0.054(4) Uiso 1.00 1 c . . .
H10 H 0.0689(6) -0.264(1) 0.4369(7) 0.053(4) Uiso 1.00 1 c . . .
H11 H 0.0677(6) -0.394(1) 0.3777(7) 0.053(4) Uiso 1.00 1 c . . .
H12 H 0.1376(6) -0.370(1) 0.4692(7) 0.053(4) Uiso 1.00 1 c . . .
H13 H 0.0649(7) -0.417(1) 0.2544(7) 0.051(4) Uiso 1.00 1 c . . .
H14 H 0.0654(7) -0.319(1) 0.1837(7) 0.051(4) Uiso 1.00 1 c . . .
H15 H 0.1341(7) -0.418(1) 0.2460(7) 0.051(4) Uiso 1.00 1 c . . .
H16 H 0.1286(6) 0.248(1) 0.1855(8) 0.068(5) Uiso 1.00 1 c . . .
H17 H 0.0997(6) 0.183(1) 0.0942(8) 0.068(5) Uiso 1.00 1 c . . .
H18 H 0.0957(6) 0.357(1) 0.1066(8) 0.068(5) Uiso 1.00 1 c . . .
H19 H -0.0426(6) 0.354(2) -0.0022(7) 0.059(4) Uiso 1.00 1 c . . .
H20 H -0.0387(6) 0.179(2) -0.0147(7) 0.059(4) Uiso 1.00 1 c . . .
H21 H -0.0926(6) 0.242(2) 0.0115(7) 0.059(4) Uiso 1.00 1 c . . .
H22 H 0.0078(6) 0.311(1) 0.1449(7) 0.047(4) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . C1 . 2.252(9) yes
Ru1 . Se1 . 2.4262(11) yes
Ru1 . Cl1 . 2.422(2) yes
Ru1 . C3 . 2.224(9) yes
Ru1 . C5 . 2.238(9) yes
Ru1 . C4 . 2.224(9) yes
Ru1 . C2 . 2.251(9) yes
C8 . C3 . 1.495(14) yes
C8 . H7 . 0.950 no
C8 . H8 . 0.950 no
C8 . H9 . 0.950 no
C9 . C4 . 1.500(14) yes
C9 . H10 . 0.950 no
C9 . H11 . 0.950 no
C9 . H12 . 0.950 no
C13 . C11 . 1.509(14) yes
C13 . H19 . 0.950 no
C13 . H20 . 0.950 no
C13 . H21 . 0.95002(6) no
C1 . C6 . 1.484(14) yes
C1 . C5 . 1.428(14) yes
C1 . C2 . 1.452(14) yes
C6 . H1 . 0.950 no
C6 . H2 . 0.950 no
C6 . H3 . 0.950 no
Se1 . C11 . 2.00(1) yes
C3 . C4 . 1.427(14) yes
C3 . C2 . 1.414(14) yes
C10 . C5 . 1.463(14) yes
C10 . H13 . 0.950 no
C10 . H14 . 0.950 no
C10 . H15 . 0.950 no
C12 . C11 . 1.517(14) yes
C12 . H16 . 0.950 no
C12 . H17 . 0.950 no
C12 . H18 . 0.950 no
C5 . C4 . 1.480(14) yes
C2 . C7 . 1.519(14) yes
C7 . H4 . 0.950 no
C7 . H5 . 0.950 no
C7 . H6 . 0.950 no
C11 . H22 . 0.950 no
