#------------------------------------------------------------------------------
#$Date: 2018-08-19 23:08:51 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061130.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_4061130
loop_
_publ_author_name
'Cabeza, Javier A.'
'del Río, Ignacio'
'García-Granda, Santiago'
'Moreno, Marta'
'Pérez-Carreño, Enrique'
'Suárez, Marta'
_publ_section_title
;
 η3-Edge-Bridging versus η3-Face-Capping Coordination of a Conjugated
 Ynenyl Ligand on a Triruthenium Cluster Core
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5849
_journal_page_last               5855
_journal_paper_doi               10.1021/om049524o
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C30 H19 N3 O10 Ru3'
_chemical_formula_weight         884.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.44(4)
_cell_angle_beta                 98.92(5)
_cell_angle_gamma                99.33(7)
_cell_formula_units_Z            2
_cell_length_a                   9.209(5)
_cell_length_b                   11.477(7)
_cell_length_c                   16.107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1643.0(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.788
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru3 Ru -0.00095(3) 0.22575(2) 0.180353(17) 0.04013(8) Uani 1 d . . .
Ru2 Ru 0.31529(3) 0.14129(2) 0.178805(17) 0.04074(8) Uani 1 d . . .
Ru1 Ru 0.27257(3) 0.37974(2) 0.167830(18) 0.04477(9) Uani 1 d . . .
O5 O 0.5911(5) 0.4867(4) 0.1652(3) 0.1248(17) Uani 1 d . . .
O6 O 0.1627(6) 0.6126(3) 0.1572(3) 0.1085(14) Uani 1 d . . .
O7 O 0.5898(4) 0.1871(4) 0.3158(2) 0.0919(11) Uani 1 d . . .
O8 O 0.5178(4) 0.1851(4) 0.0471(3) 0.1035(13) Uani 1 d . . .
O9 O 0.2968(5) -0.1292(3) 0.1589(3) 0.1001(12) Uani 1 d . . .
O10 O -0.1060(5) 0.3759(3) 0.3179(2) 0.0920(11) Uani 1 d . . .
O11 O -0.1404(4) 0.3713(4) 0.0514(2) 0.0906(11) Uani 1 d . . .
O12 O -0.2735(4) 0.0274(3) 0.1636(3) 0.0861(10) Uani 1 d . . .
O13 O 0.1079(3) -0.0315(2) 0.31427(15) 0.0566(6) Uani 1 d . . .
O14 O 0.4092(4) 0.3233(3) 0.46835(19) 0.0724(8) Uani 1 d . . .
N1 N 0.1085(3) 0.1327(3) 0.08979(16) 0.0376(6) Uani 1 d . . .
H1 H 0.066(4) 0.068(3) 0.077(2) 0.031(9) Uiso 1 d . . .
N2 N 0.0678(3) 0.1248(2) -0.05777(17) 0.0457(6) Uani 1 d . . .
N3 N 0.2000(3) 0.3000(2) 0.03262(17) 0.0417(6) Uani 1 d . . .
C1 C 0.1250(3) 0.1861(3) 0.0187(2) 0.0379(6) Uani 1 d . . .
C2 C 0.0893(5) 0.1814(4) -0.1245(2) 0.0553(9) Uani 1 d . . .
H2 H 0.044(5) 0.148(4) -0.174(3) 0.067(13) Uiso 1 d . . .
C3 C 0.1658(5) 0.2945(4) -0.1166(3) 0.0566(9) Uani 1 d . . .
H3 H 0.183(5) 0.332(4) -0.159(3) 0.070(13) Uiso 1 d . . .
C4 C 0.2197(4) 0.3522(3) -0.0356(2) 0.0493(8) Uani 1 d . . .
H4 H 0.278(5) 0.427(4) -0.024(3) 0.062(12) Uiso 1 d . . .
C5 C 0.4693(6) 0.4465(4) 0.1635(3) 0.0754(13) Uani 1 d . . .
C6 C 0.2057(6) 0.5253(4) 0.1590(3) 0.0661(11) Uani 1 d . . .
C7 C 0.4868(5) 0.1678(4) 0.2645(3) 0.0602(10) Uani 1 d . . .
C8 C 0.4413(5) 0.1703(4) 0.0953(3) 0.0619(10) Uani 1 d . . .
C9 C 0.2999(5) -0.0307(4) 0.1669(3) 0.0603(10) Uani 1 d . . .
C10 C -0.0694(5) 0.3173(4) 0.2659(3) 0.0588(9) Uani 1 d . . .
C11 C -0.0870(5) 0.3182(4) 0.0986(3) 0.0569(9) Uani 1 d . . .
C12 C -0.1708(4) 0.0976(4) 0.1687(3) 0.0534(9) Uani 1 d . . .
C13 C 0.0990(5) -0.2275(4) 0.3423(3) 0.0660(11) Uani 1 d . . .
H13 H 0.090(5) -0.251(4) 0.282(3) 0.075(14) Uiso 1 d . . .
C14 C 0.1033(7) -0.3111(5) 0.3971(4) 0.0839(15) Uani 1 d . . .
H14 H 0.080(6) -0.389(5) 0.369(4) 0.096(18) Uiso 1 d . . .
C15 C 0.1258(6) -0.2768(6) 0.4842(4) 0.0838(15) Uani 1 d . . .
H15 H 0.118(9) -0.362(7) 0.517(5) 0.17(3) Uiso 1 d . . .
C16 C 0.1444(5) -0.1596(5) 0.5149(3) 0.0699(13) Uani 1 d . . .
H16 H 0.170(5) -0.133(4) 0.577(3) 0.080(14) Uiso 1 d . . .
C17 C 0.1402(5) -0.0712(4) 0.4614(2) 0.0570(9) Uani 1 d . . .
H17 H 0.149(5) 0.019(4) 0.484(3) 0.068(13) Uiso 1 d . . .
C18 C 0.1157(4) -0.1082(3) 0.3742(2) 0.0505(8) Uani 1 d . . .
C25 C 0.3967(5) 0.2633(4) 0.5364(3) 0.0622(10) Uani 1 d . . .
C26 C 0.4879(6) 0.1807(6) 0.5476(4) 0.0834(15) Uani 1 d . . .
H26 H 0.547(6) 0.171(5) 0.501(3) 0.091(16) Uiso 1 d . . .
C27 C 0.4829(7) 0.1151(7) 0.6131(5) 0.107(2) Uani 1 d . . .
H27 H 0.549(9) 0.055(7) 0.615(5) 0.15(3) Uiso 1 d . . .
C28 C 0.3889(7) 0.1295(8) 0.6690(4) 0.112(2) Uani 1 d . . .
H28 H 0.390(8) 0.078(6) 0.715(5) 0.13(2) Uiso 1 d . . .
C29 C 0.2967(8) 0.2104(8) 0.6578(4) 0.107(2) Uani 1 d . . .
H29 H 0.212(9) 0.222(7) 0.693(5) 0.15(3) Uiso 1 d . . .
C30 C 0.2960(6) 0.2774(6) 0.5906(3) 0.0831(15) Uani 1 d . . .
H30 H 0.230(5) 0.347(4) 0.582(3) 0.062(12) Uiso 1 d . . .
C19 C 0.1514(5) 0.0935(3) 0.3429(2) 0.0475(8) Uani 1 d . . .
H19A H 0.249(5) 0.101(3) 0.380(2) 0.050(10) Uiso 1 d . . .
H19B H 0.074(5) 0.114(4) 0.371(3) 0.057(11) Uiso 1 d . . .
C20 C 0.1624(4) 0.1568(3) 0.2683(2) 0.0415(7) Uani 1 d . . .
C21 C 0.2231(4) 0.2713(3) 0.2656(2) 0.0434(7) Uani 1 d . . .
C22 C 0.2962(4) 0.3902(3) 0.2962(2) 0.0517(8) Uani 1 d . . .
C23 C 0.3394(5) 0.4559(4) 0.3718(3) 0.0657(11) Uani 1 d . . .
H23 H 0.408(6) 0.549(5) 0.376(3) 0.085(15) Uiso 1 d . . .
C24 C 0.3122(6) 0.4075(5) 0.4515(3) 0.0693(12) Uani 1 d . . .
H24A H 0.335(6) 0.475(5) 0.500(4) 0.097(17) Uiso 1 d . . .
H24B H 0.198(6) 0.366(4) 0.445(3) 0.081(14) Uiso 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
Ru3 C10 1.886(4) . ?
Ru3 C12 1.936(4) . ?
Ru3 C11 1.937(4) . ?
Ru3 N1 2.177(3) . ?
Ru3 C20 2.207(3) . ?
Ru3 C21 2.242(4) . ?
Ru3 Ru1 2.881(2) . ?
Ru2 C7 1.888(4) . ?
Ru2 C8 1.930(4) . ?
Ru2 C9 1.941(4) . ?
Ru2 C20 2.179(3) . ?
Ru2 N1 2.180(3) . ?
Ru2 C21 2.283(4) . ?
Ru2 Ru1 2.8481(18) . ?
Ru1 C5 1.864(5) . ?
Ru1 C6 1.884(5) . ?
Ru1 C22 2.033(4) . ?
Ru1 C21 2.171(4) . ?
Ru1 N3 2.221(3) . ?
O5 C5 1.136(6) . ?
O6 C6 1.138(5) . ?
O7 C7 1.132(5) . ?
O8 C8 1.134(5) . ?
O9 C9 1.119(5) . ?
O10 C10 1.141(5) . ?
O11 C11 1.129(5) . ?
O12 C12 1.124(5) . ?
O13 C18 1.380(4) . ?
O13 C19 1.427(4) . ?
O14 C25 1.369(5) . ?
O14 C24 1.437(6) . ?
N1 C1 1.375(4) . ?
N1 H1 0.77(3) . ?
N2 C1 1.332(4) . ?
N2 C2 1.341(5) . ?
N3 C4 1.332(4) . ?
N3 C1 1.352(4) . ?
C2 C3 1.355(6) . ?
C2 H2 0.86(5) . ?
C3 C4 1.373(6) . ?
C3 H3 0.87(5) . ?
C4 H4 0.92(4) . ?
C13 C14 1.375(7) . ?
C13 C18 1.383(6) . ?
C13 H13 0.97(5) . ?
C14 C15 1.387(8) . ?
C14 H14 0.93(6) . ?
C15 C16 1.354(8) . ?
C15 H15 1.16(8) . ?
C16 C17 1.406(6) . ?
C16 H16 0.99(5) . ?
C17 C18 1.392(5) . ?
C17 H17 1.04(5) . ?
C25 C26 1.373(7) . ?
C25 C30 1.383(6) . ?
C26 C27 1.366(8) . ?
C26 H26 1.01(5) . ?
C27 C28 1.357(9) . ?
C27 H27 1.00(8) . ?
C28 C29 1.364(10) . ?
C28 H28 1.00(7) . ?
C29 C30 1.398(8) . ?
C29 H29 1.05(8) . ?
C30 H30 1.08(4) . ?
C19 C20 1.480(5) . ?
C19 H19A 0.99(4) . ?
C19 H19B 0.94(4) . ?
C20 C21 1.350(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.325(5) . ?
C23 C24 1.496(7) . ?
C23 H23 1.13(5) . ?
C24 H24A 1.01(6) . ?
C24 H24B 1.06(5) . ?
