#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060592.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_4060592
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C15 H16 I N O Ru'
_chemical_formula_weight         454.26
_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                84.051(9)
_cell_angle_beta                 87.122(9)
_cell_angle_gamma                62.536(7)
_cell_formula_units_Z            2
_cell_length_a                   8.471(4)
_cell_length_b                   9.095(5)
_cell_length_c                   11.059(6)
_cell_measurement_temperature    293(2)
_cell_volume                     751.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.006
_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               4060592
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19908(4) 0.71748(4) 0.27083(3) 0.02812(10) Uani 1 1 d . . .
I1 I 0.32051(4) 0.78541(4) 0.04903(3) 0.04668(11) Uani 1 1 d . . .
O1 O 0.5522(4) 0.4403(4) 0.3501(3) 0.0627(9) Uani 1 1 d . . .
N1 N 0.1203(4) 0.5549(4) 0.1921(3) 0.0317(7) Uani 1 1 d . . .
C1 C 0.4229(6) 0.5400(5) 0.3161(4) 0.0418(10) Uani 1 1 d . . .
C2 C 0.2452(5) 0.4057(5) 0.1602(4) 0.0386(9) Uani 1 1 d . . .
H2 H 0.3639 0.3825 0.1644 0.046 Uiso 1 1 calc R . .
C3 C 0.2083(6) 0.2858(5) 0.1220(4) 0.0443(10) Uani 1 1 d . . .
H3 H 0.2995 0.1854 0.1003 0.053 Uiso 1 1 calc R . .
C4 C 0.0330(6) 0.3178(5) 0.1164(4) 0.0445(11) Uani 1 1 d . . .
H4 H 0.0036 0.2380 0.0933 0.053 Uiso 1 1 calc R . .
C5 C -0.0971(6) 0.4700(5) 0.1455(4) 0.0400(10) Uani 1 1 d . . .
H5 H -0.2160 0.4936 0.1415 0.048 Uiso 1 1 calc R . .
C6 C -0.0536(5) 0.5902(5) 0.1811(3) 0.0341(9) Uani 1 1 d . . .
C7 C -0.1990(5) 0.7616(5) 0.2000(4) 0.0402(10) Uani 1 1 d . . .
H7A H -0.3108 0.7666 0.1776 0.048 Uiso 1 1 calc R . .
H7B H -0.1789 0.8402 0.1434 0.048 Uiso 1 1 calc R . .
C8 C -0.2225(5) 0.8231(5) 0.3286(4) 0.0372(9) Uani 1 1 d . . .
C9 C -0.2324(7) 0.6927(6) 0.4251(4) 0.0571(13) Uani 1 1 d . . .
H9A H -0.1240 0.5905 0.4239 0.086 Uiso 1 1 calc R . .
H9B H -0.3309 0.6736 0.4075 0.086 Uiso 1 1 calc R . .
H9C H -0.2485 0.7328 0.5040 0.086 Uiso 1 1 calc R . .
C10 C -0.3960(5) 0.9872(6) 0.3292(5) 0.0596(13) Uani 1 1 d . . .
H10A H -0.4118 1.0293 0.4074 0.089 Uiso 1 1 calc R . .
H10B H -0.4947 0.9677 0.3128 0.089 Uiso 1 1 calc R . .
H10C H -0.3897 1.0671 0.2677 0.089 Uiso 1 1 calc R . .
C11 C -0.0684(5) 0.8569(4) 0.3538(3) 0.0319(8) Uani 1 1 d . . .
C12 C -0.0263(5) 0.9722(5) 0.2812(4) 0.0349(9) Uani 1 1 d . . .
H12 H -0.0903 1.0415 0.2145 0.042 Uiso 1 1 calc R . .
C13 C 0.1334(5) 0.9628(5) 0.3293(4) 0.0389(9) Uani 1 1 d . . .
H13 H 0.1917 1.0240 0.2987 0.047 Uiso 1 1 calc R . .
C14 C 0.1854(5) 0.8442(5) 0.4309(4) 0.0412(10) Uani 1 1 d . . .
H14 H 0.2836 0.8147 0.4798 0.049 Uiso 1 1 calc R . .
C15 C 0.0629(5) 0.7769(5) 0.4468(4) 0.0373(9) Uani 1 1 d . . .
H15 H 0.0676 0.6955 0.5069 0.045 Uiso 1 1 calc R . .
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
Ru1 C1 1.886(5) . ?
Ru1 N1 2.151(3) . ?
Ru1 C14 2.181(4) . ?
Ru1 C13 2.196(4) . ?
Ru1 C15 2.197(4) . ?
Ru1 C11 2.228(4) . ?
Ru1 C12 2.231(4) . ?
Ru1 I1 2.7342(12) . ?
O1 C1 1.103(5) . ?
N1 C2 1.350(5) . ?
N1 C6 1.364(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.504(5) . ?
C7 C8 1.552(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.517(5) . ?
C8 C10 1.538(6) . ?
C8 C9 1.540(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.419(5) . ?
C11 C15 1.427(5) . ?
C12 C13 1.441(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.424(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
