#------------------------------------------------------------------------------
#$Date: 2018-08-20 04:16:35 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061084.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_4061084
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         'C24 H40 Cl2 Ru2 Te2 '
_chemical_formula_sum            'C24 H40 Cl2 Ru2 Te2'
_chemical_formula_weight         856.83
_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                 122.120(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0141(8)
_cell_length_b                   8.7833(5)
_cell_length_c                   17.6289(6)
_cell_measurement_temperature    296.1
_cell_volume                     2755.8(2)
_exptl_crystal_density_diffrn    2.065
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H40 Cl2 Ru2 Te2 '
_cod_database_code               4061084
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
Te1 Te -0.00576(3) 0.05331(7) 0.12900(4) 0.0267(2) Uani 1.00 1 d . . .
Ru1 Ru 0.08587(4) 0.02644(8) 0.29968(5) 0.0215(2) Uani 1.00 1 d . . .
Cl1 Cl 0.1075(1) 0.2986(3) 0.3120(2) 0.0368(7) Uani 1.00 1 d . . .
C1 C 0.2117(5) -0.003(1) 0.3811(7) 0.031(3) Uani 1.00 1 d . . .
C8 C 0.1013(6) -0.304(1) 0.2088(8) 0.043(3) Uani 1.00 1 d . . .
C5 C 0.1806(5) -0.083(1) 0.4231(6) 0.030(3) Uani 1.00 1 d . . .
C3 C 0.1323(5) -0.191(1) 0.2821(7) 0.031(3) Uani 1.00 1 d . . .
C6 C 0.2710(6) 0.121(1) 0.4212(8) 0.045(3) Uani 1.00 1 d . . .
C2 C 0.1814(5) -0.067(1) 0.2939(7) 0.032(3) Uani 1.00 1 d . . .
C9 C 0.0968(7) -0.323(1) 0.3893(9) 0.044(3) Uani 1.00 1 d . . .
C12 C 0.0596(8) 0.319(2) 0.081(1) 0.060(5) Uani 1.00 1 d . . .
C4 C 0.1319(5) -0.199(1) 0.3653(7) 0.031(3) Uani 1.00 1 d . . .
C7 C 0.2059(7) -0.026(2) 0.2288(9) 0.051(4) Uani 1.00 1 d . . .
C11 C -0.0075(7) 0.285(1) 0.0868(9) 0.048(4) Uani 1.00 1 d . . .
C10 C 0.2033(7) -0.064(1) 0.5208(7) 0.046(3) Uani 1.00 1 d . . .
H1 H 0.3157 0.0865 0.4253 0.08(4) Uiso 1.00 1 c . . .
H2 H 0.2532 0.2095 0.3841 0.07(4) Uiso 1.00 1 c . . .
H3 H 0.2822 0.1470 0.4794 0.11(4) Uiso 1.00 1 c . . .
H4 H 0.2319 -0.1092 0.2228 0.10(4) Uiso 1.00 1 c . . .
H5 H 0.1629 -0.0024 0.1712 0.08(4) Uiso 1.00 1 c . . .
H6 H 0.2382 0.0607 0.2501 0.15(4) Uiso 1.00 1 c . . .
H7 H 0.0699 -0.3751 0.2158 0.03(4) Uiso 1.00 1 c . . .
H8 H 0.0719 -0.2553 0.1525 0.06(4) Uiso 1.00 1 c . . .
H9 H 0.1409 -0.3596 0.2103 0.08(4) Uiso 1.00 1 c . . .
H10 H 0.0660 -0.2800 0.4085 0.07(4) Uiso 1.00 1 c . . .
H11 H 0.0668 -0.3869 0.3390 0.10(4) Uiso 1.00 1 c . . .
H12 H 0.1350 -0.3834 0.4369 0.06(4) Uiso 1.00 1 c . . .
H13 H 0.2284 -0.1543 0.5543 0.10(4) Uiso 1.00 1 c . . .
H14 H 0.2364 0.0200 0.5475 0.08(4) Uiso 1.00 1 c . . .
H15 H 0.1599 -0.0484 0.5242 0.10(4) Uiso 1.00 1 c . . .
H16 H -0.0521 0.3014 0.0297 0.05(4) Uiso 1.00 1 c . . .
H17 H -0.0081 0.3534 0.1290 0.08(4) Uiso 1.00 1 c . . .
H18 H 0.1046 0.3047 0.1385 0.03(5) Uiso 1.00 1 c . . .
H19 H 0.0607 0.2519 0.0394 0.08(5) Uiso 1.00 1 c . . .
H20 H 0.0581 0.4213 0.0625 0.07(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
Te1 . Ru1 . 2.5799(9) yes
Te1 . C11 . 2.158(12) yes
Ru1 . Cl1 . 2.421(2) yes
Ru1 . C1 . 2.254(9) yes
Ru1 . C5 . 2.241(9) yes
Ru1 . C3 . 2.239(9) yes
Ru1 . C2 . 2.220(9) yes
Ru1 . C4 . 2.238(9) yes
C1 . C5 . 1.411(14) yes
C1 . C6 . 1.515(14) yes
C1 . C2 . 1.429(14) yes
C8 . C3 . 1.481(14) yes
C8 . H7 . 0.962(13) no
C8 . H8 . 0.949(13) no
C8 . H9 . 0.950(11) no
C5 . C4 . 1.417(14) yes
C5 . C10 . 1.531(14) yes
C3 . C2 . 1.435(14) yes
C3 . C4 . 1.474(14) yes
C6 . H1 . 0.954(12) no
C6 . H2 . 0.956(13) no
C6 . H3 . 0.950(12) no
C2 . C7 . 1.532(14) yes
C9 . C4 . 1.495(14) yes
C9 . H10 . 0.954(11) no
C9 . H11 . 0.953(13) no
C9 . H12 . 0.956(12) no
C12 . C11 . 1.494(16) yes
C12 . H18 . 0.954(16) no
C12 . H19 . 0.956(15) no
C12 . H20 . 0.954(14) no
C7 . H4 . 0.953(13) no
C7 . H5 . 0.956(13) no
C7 . H6 . 0.952(14) no
C11 . H16 . 0.954(12) no
C11 . H17 . 0.962(14) no
C10 . H13 . 0.962(12) no
C10 . H14 . 0.949(14) no
C10 . H15 . 0.955(12) no
