#------------------------------------------------------------------------------
#$Date: 2017-02-14 14:48:01 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062368.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_4062368
loop_
_publ_author_name
'Liu, Yu-Chiao'
'Yeh, Wen-Yann'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 One-Step Synthesis of [HM₃(CO)₁₁]-from M₃(CO)₁₂ (M = Fe, Ru, Os) via
 Unusual Hydride Transfer from 1,3,5-Trimethyl-1,3,5-triazacyclohexane
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4163
_journal_page_last               4166
_journal_paper_doi               10.1021/om034027d
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C17 H15 N3 O11 Ru3'
_chemical_formula_weight         740.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8166(1)
_cell_length_b                   11.9664(1)
_cell_length_c                   17.0426(2)
_cell_measurement_temperature    150(1)
_cell_volume                     2409.86(4)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    2.041
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4062368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 -0.12167(3) 0.37272(3) 0.449540(19) 0.02072(9) Uani 1 1 d . . .
Ru2 Ru -0.06510(3) 0.60046(3) 0.474043(18) 0.02031(9) Uani 1 1 d . . .
Ru3 Ru -0.25008(3) 0.50693(3) 0.55472(2) 0.02075(9) Uani 1 1 d . . .
H1 H -0.102(4) 0.573(4) 0.568(3) 0.045(14) Uiso 1 1 d . . .
O1 O -0.2445(4) 0.1559(3) 0.4901(2) 0.0579(11) Uani 1 1 d . . .
O2 O 0.0298(3) 0.3422(3) 0.59401(18) 0.0320(7) Uani 1 1 d . . .
O3 O 0.0679(3) 0.3018(3) 0.3376(2) 0.0545(10) Uani 1 1 d . . .
O4 O -0.2836(3) 0.4360(3) 0.3146(2) 0.0446(9) Uani 1 1 d . . .
O5 O 0.1826(3) 0.5734(3) 0.53030(19) 0.0340(7) Uani 1 1 d . . .
O6 O -0.0255(3) 0.6169(3) 0.29798(18) 0.0394(8) Uani 1 1 d . . .
O7 O -0.0524(3) 0.8477(3) 0.51157(19) 0.0364(8) Uani 1 1 d . . .
O8 O -0.3543(3) 0.6922(3) 0.6531(2) 0.0499(10) Uani 1 1 d . . .
O9 O -0.4666(3) 0.4051(3) 0.4891(2) 0.0417(9) Uani 1 1 d . . .
O10 O -0.2124(3) 0.3451(3) 0.6947(2) 0.0434(9) Uani 1 1 d . . .
O11 O -0.3016(3) 0.6571(3) 0.41363(19) 0.0327(7) Uani 1 1 d . . .
N1 N 0.2279(3) 0.4522(3) 0.1982(2) 0.0273(8) Uani 1 1 d . . .
N2 N 0.3507(3) 0.5526(3) 0.2846(2) 0.0322(9) Uani 1 1 d . . .
N3 N 0.4054(3) 0.3805(3) 0.22277(19) 0.0268(8) Uani 1 1 d . . .
C1 C -0.2005(4) 0.2377(4) 0.4739(3) 0.0351(11) Uani 1 1 d . . .
C2 C -0.0266(3) 0.3582(3) 0.5402(3) 0.0258(9) Uani 1 1 d . . .
C3 C -0.0030(4) 0.3292(4) 0.3785(3) 0.0321(10) Uani 1 1 d . . .
C4 C -0.2251(4) 0.4163(4) 0.3657(3) 0.0294(10) Uani 1 1 d . . .
C5 C 0.0898(4) 0.5746(3) 0.5118(2) 0.0258(9) Uani 1 1 d . . .
C6 C -0.0394(3) 0.6102(4) 0.3644(3) 0.0271(9) Uani 1 1 d . . .
C7 C -0.0581(3) 0.7553(4) 0.4976(2) 0.0244(9) Uani 1 1 d . . .
C8 C -0.3160(4) 0.6215(4) 0.6156(3) 0.0316(10) Uani 1 1 d . . .
C9 C -0.3861(4) 0.4426(3) 0.5153(3) 0.0300(10) Uani 1 1 d . . .
C10 C -0.2224(3) 0.4046(4) 0.6427(3) 0.0278(9) Uani 1 1 d . . .
C11 C -0.2394(3) 0.6104(3) 0.4566(2) 0.0237(8) Uani 1 1 d . . .
C12 C 0.3010(4) 0.3701(4) 0.1976(2) 0.0271(9) Uani 1 1 d . . .
H12A H 0.2773 0.2996 0.1780 0.033 Uiso 1 1 calc R . .
C13 C 0.2655(4) 0.5636(4) 0.2245(3) 0.0323(11) Uani 1 1 d . . .
H13A H 0.2968 0.6057 0.1794 0.039 Uiso 1 1 calc R . .
H13B H 0.2001 0.6059 0.2454 0.039 Uiso 1 1 calc R . .
C14 C 0.4435(4) 0.4880(4) 0.2556(3) 0.0324(10) Uani 1 1 d . . .
H14A H 0.4976 0.4738 0.2988 0.039 Uiso 1 1 calc R . .
H14B H 0.4836 0.5309 0.2144 0.039 Uiso 1 1 calc R . .
C15 C 0.1134(4) 0.4400(5) 0.1653(3) 0.0411(12) Uani 1 1 d . . .
H15A H 0.1006 0.3619 0.1505 0.062 Uiso 1 1 calc R . .
H15B H 0.1059 0.4877 0.1189 0.062 Uiso 1 1 calc R . .
H15C H 0.0574 0.4624 0.2047 0.062 Uiso 1 1 calc R . .
C16 C 0.3039(5) 0.5090(5) 0.3575(3) 0.0499(14) Uani 1 1 d . . .
H16A H 0.2447 0.5595 0.3765 0.075 Uiso 1 1 calc R . .
H16B H 0.3641 0.5035 0.3969 0.075 Uiso 1 1 calc R . .
H16C H 0.2715 0.4348 0.3481 0.075 Uiso 1 1 calc R . .
C17 C 0.4866(4) 0.2889(4) 0.2167(3) 0.0350(11) Uani 1 1 d . . .
H17A H 0.4491 0.2232 0.1943 0.053 Uiso 1 1 calc R . .
H17B H 0.5157 0.2706 0.2689 0.053 Uiso 1 1 calc R . .
H17C H 0.5494 0.3114 0.1826 0.053 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 1.910(5) . ?
Ru1 C2 1.918(4) . ?
Ru1 C3 1.924(5) . ?
Ru1 C4 1.951(4) . ?
Ru1 Ru2 2.8368(4) . ?
Ru1 Ru3 2.8450(5) . ?
Ru2 C6 1.896(4) . ?
Ru2 C7 1.897(4) . ?
Ru2 C5 1.965(4) . ?
Ru2 C11 2.084(4) . ?
Ru2 Ru3 2.8144(4) . ?
Ru3 C8 1.888(5) . ?
Ru3 C9 1.905(5) . ?
Ru3 C10 1.963(4) . ?
Ru3 C11 2.085(4) . ?
O1 C1 1.142(5) . ?
O2 C2 1.149(5) . ?
O3 C3 1.138(6) . ?
O4 C4 1.137(5) . ?
O5 C5 1.141(5) . ?
O6 C6 1.147(5) . ?
O7 C7 1.133(5) . ?
O8 C8 1.153(5) . ?
O9 C9 1.142(6) . ?
O10 C10 1.143(5) . ?
O11 C11 1.178(5) . ?
N1 C12 1.308(6) . ?
N1 C15 1.472(6) . ?
N1 C13 1.476(6) . ?
N2 C14 1.430(6) . ?
N2 C13 1.442(6) . ?
N2 C16 1.457(6) . ?
N3 C12 1.312(5) . ?
N3 C17 1.460(6) . ?
N3 C14 1.473(5) . ?
