#------------------------------------------------------------------------------
#$Date: 2017-02-14 12:14:02 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062243.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_4062243
loop_
_publ_author_name
'Hurst, Stephanie K.'
'Xu, Guo-Lin'
'Ren, Tong'
_publ_section_title
;
 Bis-Adducts of Substituted Phenylethynyl on a Ru₂(DMBA)₄ Core:
 Effect of Donor/Acceptor Modifications
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4118
_journal_page_last               4123
_journal_paper_doi               10.1021/om030401y
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C54 H56 Cl4 N10 O4 Ru2'
_chemical_formula_weight         1253.03
_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                 115.581(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.366(3)
_cell_length_b                   18.020(3)
_cell_length_c                   16.741(3)
_cell_measurement_temperature    300(2)
_cell_volume                     5813.5(15)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.432
_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               4062243
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
Ru Ru 0.44929(3) 0.64268(3) -0.23337(4) 0.0522(2) Uani 1 1 d . . .
N1 N 0.1553(5) 0.6568(4) 0.0077(6) 0.096(2) Uani 1 1 d . . .
N2 N 0.3814(3) 0.6607(3) -0.3573(3) 0.0565(14) Uani 1 1 d . . .
N3 N 0.4650(3) 0.7533(3) -0.2123(3) 0.0591(16) Uani 1 1 d . . .
N4 N 0.5317(3) 0.6217(3) -0.1055(3) 0.0577(15) Uani 1 1 d . . .
N5 N 0.4444(3) 0.5325(3) -0.2558(3) 0.0522(13) Uani 1 1 d . . .
O1 O 0.1787(4) 0.6553(5) 0.0871(6) 0.149(3) Uani 1 1 d . . .
O2 O 0.0940(4) 0.6596(5) -0.0397(6) 0.151(3) Uani 1 1 d . . .
C1 C 0.3857(4) 0.6424(4) -0.1753(4) 0.0626(18) Uani 1 1 d . . .
C2 C 0.3446(4) 0.6415(4) -0.1450(5) 0.074(2) Uani 1 1 d . . .
C3 C 0.2970(4) 0.6454(4) -0.1074(5) 0.0607(17) Uani 1 1 d . . .
C4 C 0.3186(4) 0.6426(5) -0.0170(5) 0.088(3) Uani 1 1 d . . .
H4A H 0.3658 0.6376 0.0195 0.106 Uiso 1 1 calc R . .
C5 C 0.2739(5) 0.6469(5) 0.0209(5) 0.086(2) Uani 1 1 d . . .
H5A H 0.2905 0.6459 0.0822 0.104 Uiso 1 1 calc R . .
C6 C 0.2048(4) 0.6527(4) -0.0315(5) 0.068(2) Uani 1 1 d . . .
C7 C 0.1796(4) 0.6570(4) -0.1211(6) 0.082(2) Uani 1 1 d . . .
H7A H 0.1323 0.6616 -0.1566 0.099 Uiso 1 1 calc R . .
C8 C 0.2261(4) 0.6542(4) -0.1577(5) 0.080(2) Uani 1 1 d . . .
H8A H 0.2093 0.6585 -0.2189 0.097 Uiso 1 1 calc R . .
C9 C 0.4027(4) 0.6405(4) -0.4182(4) 0.0568(16) Uani 1 1 d . . .
C10 C 0.3522(4) 0.6356(5) -0.5139(5) 0.070(2) Uani 1 1 d . . .
C11 C 0.3531(6) 0.6876(5) -0.5737(6) 0.107(3) Uani 1 1 d . . .
H11A H 0.3844 0.7268 -0.5541 0.128 Uiso 1 1 calc R . .
C12 C 0.3073(8) 0.6821(9) -0.6636(8) 0.140(5) Uani 1 1 d . . .
H12A H 0.3085 0.7167 -0.7041 0.168 Uiso 1 1 calc R . .
C13 C 0.2629(9) 0.6273(11) -0.6895(10) 0.166(8) Uani 1 1 d . . .
H13A H 0.2315 0.6250 -0.7488 0.199 Uiso 1 1 calc R . .
C14 C 0.2603(6) 0.5723(8) -0.6328(9) 0.146(5) Uani 1 1 d . . .
H14A H 0.2297 0.5326 -0.6539 0.175 Uiso 1 1 calc R . .
C15 C 0.3051(5) 0.5788(6) -0.5436(6) 0.104(3) Uani 1 1 d . . .
H15A H 0.3031 0.5442 -0.5035 0.125 Uiso 1 1 calc R . .
C16 C 0.3145(4) 0.6987(4) -0.3845(5) 0.083(2) Uani 1 1 d . . .
H16A H 0.2905 0.6996 -0.4480 0.125 Uiso 1 1 calc R . .
H16B H 0.3224 0.7487 -0.3623 0.125 Uiso 1 1 calc R . .
H16C H 0.2869 0.6728 -0.3609 0.125 Uiso 1 1 calc R . .
C17 C 0.5000 0.7900(5) -0.2500 0.064(3) Uani 1 2 d S . .
C18 C 0.5000 0.8730(6) -0.2500 0.094(4) Uani 1 2 d S . .
C19 C 0.5578(6) 0.9129(5) -0.1949(8) 0.126(4) Uani 1 1 d . . .
H19A H 0.5977 0.8880 -0.1570 0.151 Uiso 1 1 calc R . .
C20 C 0.5567(10) 0.9888(7) -0.1956(12) 0.187(7) Uani 1 1 d . . .
H20A H 0.5957 1.0151 -0.1579 0.225 Uiso 1 1 calc R . .
C21 C 0.5000 1.0254(12) -0.2500 0.211(17) Uani 1 2 d S . .
H21A H 0.5000 1.0770 -0.2500 0.254 Uiso 1 2 calc SR . .
C22 C 0.4403(5) 0.7954(4) -0.1573(6) 0.089(3) Uani 1 1 d . . .
H22A H 0.4528 0.8466 -0.1566 0.134 Uiso 1 1 calc R . .
H22B H 0.4610 0.7761 -0.0981 0.134 Uiso 1 1 calc R . .
H22C H 0.3907 0.7911 -0.1810 0.134 Uiso 1 1 calc R . .
C23 C 0.5149(4) 0.5809(4) -0.0412(4) 0.083(2) Uani 1 1 d . . .
H23A H 0.5568 0.5616 0.0049 0.124 Uiso 1 1 calc R . .
H23B H 0.4841 0.5407 -0.0706 0.124 Uiso 1 1 calc R . .
H23C H 0.4929 0.6138 -0.0160 0.124 Uiso 1 1 calc R . .
C24 C 0.5000 0.4949(5) -0.2500 0.048(2) Uani 1 2 d S . .
C25 C 0.5000 0.4122(5) -0.2500 0.054(2) Uani 1 2 d S . .
C26 C 0.5006(4) 0.3728(4) -0.1791(5) 0.076(2) Uani 1 1 d . . .
H26A H 0.5012 0.3982 -0.1303 0.091 Uiso 1 1 calc R . .
C27 C 0.5002(6) 0.2966(6) -0.1797(8) 0.121(4) Uani 1 1 d . . .
H27A H 0.5000 0.2710 -0.1315 0.146 Uiso 1 1 calc R . .
C28 C 0.5000 0.2575(8) -0.2500 0.122(6) Uani 1 2 d S . .
H28A H 0.5000 0.2059 -0.2500 0.147 Uiso 1 2 calc SR . .
C29 C 0.3784(4) 0.4919(3) -0.2763(5) 0.070(2) Uani 1 1 d . . .
H29A H 0.3764 0.4483 -0.3101 0.105 Uiso 1 1 calc R . .
H29B H 0.3397 0.5235 -0.3099 0.105 Uiso 1 1 calc R . .
H29C H 0.3765 0.4779 -0.2221 0.105 Uiso 1 1 calc R . .
C30 C -0.1041(8) 0.5189(8) -0.0950(14) 0.257(10) Uani 1 1 d . . .
H30A H -0.0777 0.4826 -0.0503 0.309 Uiso 1 1 calc R . .
H30B H -0.1136 0.4989 -0.1530 0.309 Uiso 1 1 calc R . .
Cl1 Cl -0.1803(3) 0.5410(4) -0.0881(7) 0.379(5) Uani 1 1 d . . .
Cl2 Cl -0.0618(4) 0.5968(4) -0.0783(5) 0.312(3) 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
Ru N2 1.980(5) . ?
Ru C1 1.982(7) . ?
Ru N5 2.015(5) . ?
Ru N3 2.028(5) . ?
Ru N4 2.137(5) . ?
Ru Ru 2.4592(11) 2_654 ?
N1 O1 1.202(9) . ?
N1 O2 1.204(10) . ?
N1 C6 1.468(9) . ?
N2 C9 1.334(7) . ?
N2 C16 1.468(8) . ?
N3 C17 1.342(7) . ?
N3 C22 1.456(8) . ?
N4 C9 1.325(8) 2_654 ?
N4 C23 1.471(7) . ?
N5 C24 1.334(6) . ?
N5 C29 1.491(7) . ?
C1 C2 1.190(9) . ?
C2 C3 1.409(9) . ?
C3 C4 1.379(9) . ?
C3 C8 1.389(10) . ?
C4 C5 1.359(10) . ?
C5 C6 1.357(11) . ?
C6 C7 1.359(10) . ?
C7 C8 1.374(10) . ?
C9 N4 1.325(8) 2_654 ?
C9 C10 1.500(10) . ?
C10 C15 1.369(11) . ?
C10 C11 1.377(10) . ?
C11 C12 1.401(15) . ?
C12 C13 1.307(18) . ?
C13 C14 1.390(18) . ?
C14 C15 1.389(13) . ?
C17 N3 1.342(7) 2_654 ?
C17 C18 1.496(13) . ?
C18 C19 1.381(10) 2_654 ?
C18 C19 1.381(10) . ?
C19 C20 1.368(14) . ?
C20 C21 1.333(15) . ?
C21 C20 1.333(15) 2_654 ?
C24 N5 1.334(6) 2_654 ?
C24 C25 1.492(12) . ?
C25 C26 1.378(8) . ?
C25 C26 1.378(8) 2_654 ?
C26 C27 1.374(11) . ?
C27 C28 1.371(12) . ?
C28 C27 1.371(12) 2_654 ?
C30 Cl2 1.628(14) . ?
C30 Cl1 1.728(16) . ?
