data_4300878
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C45 H30 N4 O2 Ru'
_chemical_formula_weight  759.80
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'I ? ? ?'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  13.5580(15)
_cell_length_b  13.5580(15)
_cell_length_c  9.6846(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1780.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.417
_diffrn_ambient_temperature  293(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 0.0000 0.0000 0.0000 0.0287(3) Uani 1 8 d S . .
N N 0.1461(2) 0.0376(2) 0.0000 0.0334(8) Uani 1 2 d S . .
C1 C 0.2248(3) -0.0265(3) 0.0000 0.0347(9) Uani 1 2 d S . .
C2 C 0.3146(3) 0.0298(3) 0.0000 0.0429(11) Uani 1 2 d S . .
H2 H 0.3783 0.0043 0.0000 0.052 Uiso 1 2 calc SR . .
C3 C 0.2902(3) 0.1256(3) 0.0000 0.0414(11) Uani 1 2 d S . .
H3 H 0.3337 0.1786 0.0000 0.050 Uiso 1 2 calc SR . .
C4 C 0.1845(3) 0.1314(3) 0.0000 0.0358(10) Uani 1 2 d S . .
C5 C 0.2185(3) -0.1293(3) 0.0000 0.0338(9) Uani 1 2 d S . .
C6 C 0.3145(3) -0.1856(3) 0.0000 0.0360(10) Uani 1 2 d S . .
C7 C 0.3587(3) -0.2112(3) -0.1209(4) 0.0550(10) Uani 1 1 d . . .
H7 H 0.3298 -0.1937 -0.2045 0.066 Uiso 1 1 calc R . .
C8 C 0.4478(3) -0.2637(3) -0.1201(4) 0.0631(11) Uani 1 1 d . . .
H8 H 0.4778 -0.2805 -0.2032 0.076 Uiso 1 1 calc R . .
C9 C 0.4901(3) -0.2901(4) 0.0000 0.0517(13) Uani 1 2 d S . .
H9 H 0.5483 -0.3263 0.0000 0.062 Uiso 1 2 calc SR . .
O1 O 0.0000 0.0000 0.3011(17) 0.054(4) Uani 0.50 4 d SP . .
C C 0.0000 0.0000 0.181(7) 0.044(12) Uani 0.50 4 d SP . .
O2 O 0.0000 0.0000 0.229(4) 0.044(12) Uani 0.50 4 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.0249(3) 0.0249(3) 0.0364(4) 0.000 0.000 0.000
N 0.0303(18) 0.0240(17) 0.046(2) 0.000 0.000 -0.0001(14)
C1 0.024(2) 0.035(2) 0.045(2) 0.000 0.000 0.0034(17)
C2 0.026(2) 0.043(3) 0.061(3) 0.000 0.000 -0.0006(19)
C3 0.028(2) 0.037(2) 0.059(3) 0.000 0.000 -0.0075(18)
C4 0.032(2) 0.033(2) 0.043(2) 0.000 0.000 -0.0043(18)
C5 0.028(2) 0.031(2) 0.042(2) 0.000 0.000 0.0042(18)
C6 0.030(2) 0.029(2) 0.049(3) 0.000 0.000 -0.0006(17)
C7 0.047(2) 0.065(2) 0.053(2) -0.0006(17) -0.0004(16) 0.0187(18)
C8 0.053(2) 0.066(3) 0.071(3) -0.006(2) 0.0155(19) 0.018(2)
C9 0.030(2) 0.039(3) 0.086(4) 0.000 0.000 0.010(2)
O1 0.062(5) 0.062(5) 0.040(11) 0.000 0.000 0.000
C 0.034(2) 0.034(2) 0.07(4) 0.000 0.000 0.000
O2 0.034(2) 0.034(2) 0.07(4) 0.000 0.000 0.000
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 C 1.75(7) . ?
Ru C 1.75(7) 9 ?
Ru N 2.045(3) 11 ?
Ru N 2.045(3) . ?
Ru N 2.045(3) 9 ?
Ru N 2.045(3) 3 ?
Ru O2 2.22(4) . ?
Ru O2 2.22(4) 9 ?
N C4 1.373(5) . ?
N C1 1.377(5) . ?
C1 C5 1.395(6) . ?
C1 C2 1.438(6) . ?
C2 C3 1.340(6) . ?
C3 C4 1.435(6) . ?
C4 C5 1.399(6) 3 ?
C5 C4 1.399(6) 11 ?
C5 C6 1.509(6) . ?
C6 C7 1.361(4) 10 ?
C6 C7 1.361(4) . ?
C7 C8 1.402(5) . ?
C8 C9 1.345(5) . ?
C9 C8 1.345(5) 10 ?
O1 O2 0.70(3) . ?
O1 C 1.16(8) . ?