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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/4/06/10/4061077.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_4061077
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         'C22 H13 Cl2 Ru2 Se2 '
_chemical_formula_sum            'C22 H13 Cl2 Ru2 Se2'
_chemical_formula_weight         708.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.324(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6848(6)
_cell_length_b                   15.534(2)
_cell_length_c                   9.3758(9)
_cell_measurement_temperature    296.1
_cell_volume                     1225.6(2)
_exptl_crystal_density_diffrn    1.919
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H13 Cl2 Ru2 Se2 '
_cod_database_code               4061077
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
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
Ru(1) Ru 0.0191 0.0589 0.1242 0.0300(2) Uani 1.00 1 d . . .
Se(1) Se -0.1306 0.0851 -0.1276 0.0402(3) Uani 1.00 1 d . . .
Cl(1) Cl -0.2026 -0.0173 0.1860 0.0486(9) Uani 1.00 1 d . . .
C(4) C 0.1082 0.1913 0.1167 0.038(3) Uani 1.00 1 d . . .
C(10) C -0.1646 0.2378 0.1751 0.048(4) Uani 1.00 1 d . . .
C(2) C 0.2029 0.1052 0.3227 0.036(3) Uani 1.00 1 d . . .
C(5) C -0.0095 0.1900 0.2007 0.037(3) Uani 1.00 1 d . . .
C(1) C 0.0540 0.1366 0.3281 0.037(3) Uani 1.00 1 d . . .
C(7) C 0.3115 0.0548 0.4379 0.049(4) Uani 1.00 1 d . . .
C(9) C 0.1006 0.2481 -0.0121 0.052(4) Uani 1.00 1 d . . .
C(8) C 0.3927 0.1361 0.1448 0.053(4) Uani 1.00 1 d . . .
C(11) C -0.3606 0.0852 -0.1347 0.061(4) Uani 1.00 1 d . . .
C(3) C 0.2377 0.1395 0.1870 0.038(3) Uani 1.00 1 d . . .
C(6) C -0.0247 0.1244 0.4527 0.050(4) Uani 1.00 1 d . . .
H(1) H 0.0410 0.1477 0.5405 0.063 Uiso 1.00 1 c R . .
H(2) H -0.1248 0.1526 0.4306 0.063 Uiso 1.00 1 c R . .
H(3) H -0.0396 0.0646 0.4658 0.063 Uiso 1.00 1 c R . .
H(4) H 0.2612 0.0028 0.4551 0.057 Uiso 1.00 1 c R . .
H(5) H 0.4044 0.0416 0.4058 0.057 Uiso 1.00 1 c R . .
H(6) H 0.3399 0.0872 0.5264 0.057 Uiso 1.00 1 c R . .
H(7) H 0.4613 0.0960 0.2059 0.064 Uiso 1.00 1 c R . .
H(8) H 0.3745 0.1187 0.0449 0.064 Uiso 1.00 1 c R . .
H(9) H 0.4406 0.1915 0.1566 0.064 Uiso 1.00 1 c R . .
H(10) H 0.1848 0.2887 0.0118 0.064 Uiso 1.00 1 c R . .
H(11) H 0.1125 0.2137 -0.0925 0.064 Uiso 1.00 1 c R . .
H(12) H 0.0018 0.2776 -0.0386 0.064 Uiso 1.00 1 c R . .
H(13) H -0.1610 0.2777 0.2526 0.057 Uiso 1.00 1 c R . .
H(14) H -0.1809 0.2679 0.0844 0.057 Uiso 1.00 1 c R . .
H(15) H -0.2494 0.1984 0.1704 0.057 Uiso 1.00 1 c R . .
H(16) H -0.3828 0.1285 -0.0711 0.069 Uiso 1.00 1 c R . .
H(17) H -0.4212 0.0957 -0.2323 0.069 Uiso 1.00 1 c R . .
H(18) H -0.3877 0.0304 -0.1030 0.069 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.9156 ? . 55503
Ru(1) Se(1) 2.4313 ? . .
Ru(1) Se(1) 2.4334 ? . 55503
Ru(1) Cl(1) 2.4486 ? . .
Ru(1) C(4) 2.2035 ? . .
Ru(1) C(2) 2.2473 ? . .
Ru(1) C(5) 2.1935 ? . .
Ru(1) C(1) 2.2162 ? . .
Ru(1) C(3) 2.2267 ? . .
Se(1) Ru(1) 2.4334 ? . 55503
Se(1) C(11) 1.9818 ? . .
C(4) C(5) 1.4351 ? . .
C(4) C(9) 1.4838 ? . .
C(4) C(3) 1.4057 ? . .
C(10) C(5) 1.5069 ? . .
C(2) C(1) 1.3946 ? . .
C(2) C(7) 1.4724 ? . .
C(2) C(3) 1.4787 ? . .
C(5) C(1) 1.4453 ? . .
C(1) C(6) 1.5037 ? . .
C(8) C(3) 1.4950 ? . .
C(10) H(13) 0.9500 ? . .
C(10) H(14) 0.9500 ? . .
C(10) H(15) 0.9500 ? . .
C(7) H(4) 0.9499 ? . .
C(7) H(5) 0.9500 ? . .
C(7) H(6) 0.9500 ? . .
C(9) H(10) 0.9500 ? . .
C(9) H(11) 0.9499 ? . .
C(9) H(12) 0.9501 ? . .
C(8) H(7) 0.9500 ? . .
C(8) H(8) 0.9500 ? . .
C(8) H(9) 0.9500 ? . .
C(11) H(16) 0.9500 ? . .
C(11) H(17) 0.9500 ? . .
C(11) H(18) 0.9500 ? . .
C(6) H(1) 0.9500 ? . .
C(6) H(2) 0.9500 ? . .
C(6) H(3) 0.9500 ? . .
H(12) C(9) 0.9501 ? . .
