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#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062967.cif $
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#
# 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_4062967
loop_
_publ_author_name
'Javier A. Cabeza'
'Ignacio del Río'
'Víctor Riera'
'Marta Suárez'
'Santiago García-Granda'
_publ_section_title
;
Reactivity of a Triruthenium Cluster Complex Containing a
mu3-eta3-C,N2 Ligand Derived from 2-Amino-7,8-benzoquinoline.
Coupling of This Ligand with C3 Fragments and Characterization
of mu3-Vinylidene and mu-Stannylene Derivatives
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049797j
_journal_year                    2004
_chemical_formula_moiety         'C33 H16 N4 O7 Ru3'
_chemical_formula_sum            'C33 H16 N4 O7 Ru3'
_chemical_formula_weight         883.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.515(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4346(10)
_cell_length_b                   20.515(3)
_cell_length_c                   19.854(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2977.3(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.971
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.239(2) 0.3534(9) 0.2153(10) 0.056(5) Uani 1 1 d . . .
C2 C 0.2593(19) 0.4020(9) 0.1673(9) 0.066(5) Uani 1 1 d . . .
H2 H 0.2504 0.3918 0.1212 0.080 Uiso 1 1 calc R . .
C3 C 0.2922(19) 0.4636(10) 0.1895(10) 0.072(5) Uani 1 1 d . . .
H3 H 0.3039 0.4963 0.1581 0.086 Uiso 1 1 calc R . .
C4 C 0.309(2) 0.4795(11) 0.2593(11) 0.064(5) Uani 1 1 d . . .
C5 C 0.330(2) 0.5452(10) 0.2865(11) 0.075(6) Uani 1 1 d . . .
H5 H 0.3481 0.5795 0.2579 0.090 Uiso 1 1 calc R . .
C6 C 0.324(2) 0.5570(9) 0.3525(11) 0.073(6) Uani 1 1 d . . .
H6 H 0.3386 0.5997 0.3684 0.087 Uiso 1 1 calc R . .
C7 C 0.295(2) 0.5058(9) 0.4004(11) 0.068(5) Uani 1 1 d . . .
C8 C 0.2729(18) 0.5163(8) 0.4702(10) 0.065(5) Uani 1 1 d . . .
H8 H 0.2763 0.5581 0.4885 0.078 Uiso 1 1 calc R . .
C9 C 0.246(2) 0.4630(9) 0.5086(9) 0.076(6) Uani 1 1 d . . .
H9 H 0.2262 0.4695 0.5529 0.091 Uiso 1 1 calc R . .
C10 C 0.2488(19) 0.3988(8) 0.4839(9) 0.066(5) Uani 1 1 d . . .
H10 H 0.2406 0.3637 0.5129 0.079 Uiso 1 1 calc R . .
C11 C 0.2631(18) 0.3881(8) 0.4164(9) 0.056(4) Uani 1 1 d . . .
C12 C 0.2875(19) 0.4411(10) 0.3757(10) 0.064(5) Uani 1 1 d . . .
C13 C 0.2931(18) 0.4298(11) 0.3051(10) 0.056(5) Uani 1 1 d . . .
C14 C 0.110(2) 0.1552(9) 0.1969(9) 0.078(6) Uani 1 1 d . . .
C15 C -0.0175(19) 0.1587(7) 0.3112(8) 0.057(5) Uani 1 1 d . . .
C17 C 0.519(2) 0.2990(7) 0.3939(9) 0.070(5) Uani 1 1 d . . .
C18 C 0.246(2) 0.2451(9) 0.4426(9) 0.073(6) Uani 1 1 d . . .
C19 C -0.2008(18) 0.4115(9) 0.1924(9) 0.051(4) Uani 1 1 d . . .
C20 C -0.087(2) 0.2245(8) 0.0791(9) 0.070(6) Uani 1 1 d . . .
C21 C -0.351(2) 0.2541(8) 0.1373(9) 0.076(6) Uani 1 1 d . . .
C23 C -0.110(2) 0.3489(9) 0.2913(10) 0.061(5) Uani 1 1 d . . .
C24 C -0.1503(19) 0.4008(9) 0.3320(8) 0.063(5) Uani 1 1 d . . .
H24 H -0.1311 0.3969 0.3795 0.076 Uiso 1 1 calc R . .
C25 C -0.2199(19) 0.4584(8) 0.3003(10) 0.066(5) Uani 1 1 d . . .
H25 H -0.2519 0.4927 0.3264 0.079 Uiso 1 1 calc R . .
C26 C -0.241(2) 0.4644(10) 0.2303(10) 0.061(5) Uani 1 1 d . . .
C27 C -0.2958(19) 0.5255(8) 0.1970(9) 0.062(5) Uani 1 1 d . . .
H27 H -0.3242 0.5615 0.2215 0.074 Uiso 1 1 calc R . .
C28 C -0.3038(18) 0.5280(7) 0.1273(10) 0.058(5) Uani 1 1 d . . .
H28 H -0.3398 0.5670 0.1050 0.070 Uiso 1 1 calc R . .
C29 C -0.260(2) 0.4743(8) 0.0867(12) 0.066(5) Uani 1 1 d . . .
C30 C -0.273(2) 0.4777(9) 0.0158(12) 0.090(7) Uani 1 1 d . . .
H30 H -0.3076 0.5162 -0.0079 0.108 Uiso 1 1 calc R . .
C31 C -0.235(2) 0.4230(10) -0.0176(9) 0.095(7) Uani 1 1 d . . .
H31 H -0.2397 0.4247 -0.0647 0.115 Uiso 1 1 calc R . .
C32 C -0.187(2) 0.3638(10) 0.0169(10) 0.085(6) Uani 1 1 d . . .
H32 H -0.1615 0.3280 -0.0084 0.102 Uiso 1 1 calc R . .
C33 C -0.177(2) 0.3568(7) 0.0849(11) 0.068(5) Uani 1 1 d . . .
C34 C -0.2190(19) 0.4137(9) 0.1195(9) 0.056(5) Uani 1 1 d . . .
C35 C 0.346(2) 0.2057(7) 0.3089(8) 0.064(5) Uani 1 1 d . . .
N1 N 0.1745(14) 0.2910(6) 0.1940(6) 0.056(4) Uani 1 1 d . . .
H1 H 0.2453 0.2729 0.1661 0.050 Uiso 1 1 calc R . .
N2 N 0.2636(15) 0.3656(7) 0.2829(8) 0.061(4) Uani 1 1 d . . .
N3 N -0.0197(14) 0.2918(5) 0.3210(6) 0.059(4) Uani 1 1 d . . .
H33 H -0.0842 0.2729 0.3505 0.050 Uiso 1 1 calc R . .
N4 N -0.1438(15) 0.3531(6) 0.2238(7) 0.050(3) Uani 1 1 d . . .
O14 O 0.1282(17) 0.1163(6) 0.1580(6) 0.088(4) Uani 1 1 d . . .
O15 O -0.0874(14) 0.1208(5) 0.3436(5) 0.081(4) Uani 1 1 d . . .
O17 O 0.6746(14) 0.2940(5) 0.4123(5) 0.075(4) Uani 1 1 d . . .
O18 O 0.2330(17) 0.2171(6) 0.4906(6) 0.096(4) Uani 1 1 d . . .
O20 O -0.0689(14) 0.1907(5) 0.0334(6) 0.087(4) Uani 1 1 d . . .
O21 O -0.5046(14) 0.2387(5) 0.1287(6) 0.082(4) Uani 1 1 d . . .
O35 O 0.4871(14) 0.1774(5) 0.3146(6) 0.084(4) Uani 1 1 d . . .
Ru1 Ru 0.09590(16) 0.21862(6) 0.26240(7) 0.0617(5) Uani 1 1 d . . .
Ru2 Ru 0.26667(17) 0.29939(6) 0.36656(7) 0.0634(5) Uani 1 1 d . . .
Ru3 Ru -0.11109(17) 0.27896(6) 0.15132(7) 0.0648(5) 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
C1 N2 1.344(16) . ?
C1 N1 1.405(16) . ?
C1 C2 1.406(19) . ?
C2 C3 1.346(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 C13 1.39(2) . ?
C4 C5 1.45(2) . ?
C5 C6 1.34(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.46(2) . ?
C6 H6 0.9300 . ?
C7 C12 1.413(19) . ?
C7 C8 1.44(2) . ?
C8 C9 1.368(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(19) . ?
C11 Ru2 2.073(15) . ?
C12 C13 1.43(2) . ?
C13 N2 1.394(18) . ?
C14 O14 1.135(16) . ?
C14 Ru1 1.855(19) . ?
C15 O15 1.187(14) . ?
C15 Ru1 1.860(15) . ?
C17 O17 1.155(15) . ?
C17 Ru2 1.853(16) . ?
C18 O18 1.133(15) . ?
C18 Ru2 1.904(18) . ?
C19 N4 1.382(16) . ?
C19 C26 1.383(19) . ?
C19 C34 1.431(18) . ?
C20 O20 1.169(15) . ?
C20 Ru3 1.852(17) . ?
C21 O21 1.164(15) . ?
C21 Ru3 1.829(17) . ?
C23 N4 1.321(16) . ?
C23 C24 1.404(19) . ?
C23 N3 1.421(17) . ?
C24 C25 1.393(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.440(19) . ?
C27 C28 1.375(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.439(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.40(2) . ?
C29 C34 1.410(19) . ?
C30 C31 1.36(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.345(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.417(19) . ?
C33 Ru3 2.073(16) . ?
C35 O35 1.189(14) . ?
C35 Ru1 1.934(16) . ?
C35 Ru2 2.365(16) . ?
N1 Ru3 2.152(10) . ?
N1 Ru1 2.164(11) . ?
N1 H1 0.9100 . ?
N2 Ru2 2.144(13) . ?
N3 Ru2 2.161(11) . ?
N3 Ru1 2.171(11) . ?
N3 H33 0.9100 . ?
N4 Ru3 2.137(11) . ?
Ru1 Ru3 2.7433(18) . ?
Ru1 Ru2 2.7705(19) . ?
