#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062670.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_4062670
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0400301
_journal_year                    2004
_chemical_formula_sum            'C17 H19 N O11 Os3 Sn'
_chemical_formula_weight         1102.62
_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                104.043(1)
_cell_angle_beta                 107.687(1)
_cell_angle_gamma                95.052(1)
_cell_formula_units_Z            2
_cell_length_a                   10.417(1)
_cell_length_b                   11.093(1)
_cell_length_c                   12.765(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1342.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.728
_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               4062670
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
Os1 Os 0.63586(3) 0.79312(3) 0.16367(3) 0.04217(11) Uani 1 1 d . A .
H1A H 0.7903 0.8088 0.2886 0.080 Uiso 1 1 d R . .
Os2 Os 0.73693(4) 0.77466(3) 0.40525(3) 0.04905(12) Uani 1 1 d . . .
Os3 Os 0.44646(4) 0.72014(4) 0.26925(3) 0.05531(12) Uani 1 1 d . . .
Sn1 Sn 0.83720(7) 0.85881(7) 0.08636(6) 0.0707(2) Uani 1 1 d . . .
O1 O 0.6580(8) 1.0793(6) 0.2466(6) 0.088(2) Uani 1 1 d . A .
O2 O 0.6703(7) 0.5251(6) 0.0578(5) 0.077(2) Uani 1 1 d . A .
O3 O 0.4170(8) 0.7829(7) -0.0591(6) 0.113(3) Uani 1 1 d . A .
O4 O 0.6939(8) 1.0390(7) 0.4933(6) 0.090(2) Uani 1 1 d . . .
O5 O 1.0343(7) 0.8734(6) 0.5493(6) 0.094(3) Uani 1 1 d . . .
O6 O 0.6534(12) 0.7026(8) 0.5931(7) 0.151(4) Uani 1 1 d . . .
O7 O 0.4940(6) 0.4487(6) 0.1973(6) 0.080(2) Uani 1 1 d . . .
O8 O 0.4158(7) 1.0003(7) 0.3208(7) 0.096(3) Uani 1 1 d . . .
O9 O 0.3098(12) 0.6643(9) 0.4338(10) 0.169(5) Uani 1 1 d . . .
O10 O 0.1922(8) 0.6669(9) 0.0578(8) 0.139(4) Uani 1 1 d . . .
N1 N 0.7841(7) 0.5846(7) 0.3416(6) 0.046(2) Uani 1 1 d . . .
H1 H 0.734(9) 0.550(9) 0.292(8) 0.080 Uiso 1 1 d . . .
C1 C 0.6481(9) 0.9716(10) 0.2178(7) 0.057(3) Uani 1 1 d . . .
C2 C 0.6528(9) 0.6238(9) 0.0975(7) 0.054(3) Uani 1 1 d . . .
C3 C 0.5019(10) 0.7886(9) 0.0280(8) 0.062(3) Uani 1 1 d . . .
C4 C 0.7051(10) 0.9365(10) 0.4569(8) 0.068(3) Uani 1 1 d . . .
C5 C 0.9239(11) 0.8291(9) 0.4908(8) 0.067(3) Uani 1 1 d . . .
C6 C 0.6812(14) 0.7290(10) 0.5221(10) 0.096(4) Uani 1 1 d . . .
C7 C 0.4791(9) 0.5543(10) 0.2242(8) 0.062(3) Uani 1 1 d . . .
C8 C 0.4335(10) 0.8979(10) 0.3045(9) 0.069(3) Uani 1 1 d . . .
C9 C 0.3654(15) 0.6871(11) 0.3739(12) 0.115(5) Uani 1 1 d . . .
C10 C 0.2871(11) 0.6880(11) 0.1379(10) 0.085(4) Uani 1 1 d . . .
C11 C 0.9191(9) 0.5872(8) 0.3224(8) 0.060(3) Uani 1 1 d . . .
H11A H 0.9920 0.6271 0.3947 0.080 Uiso 1 1 calc R . .
H11B H 0.9223 0.6372 0.2703 0.080 Uiso 1 1 calc R . .
C12 C 0.9418(10) 0.4561(9) 0.2732(8) 0.071(3) Uani 1 1 d . . .
H12A H 0.8731 0.4193 0.1980 0.080 Uiso 1 1 calc R . .
H12B H 1.0308 0.4616 0.2636 0.080 Uiso 1 1 calc R . .
O13 O 0.9352(7) 0.3766(6) 0.3428(6) 0.078(2) Uani 1 1 d . . .
C14 C 0.8038(11) 0.3669(8) 0.3556(8) 0.071(3) Uani 1 1 d . . .
H14A H 0.7990 0.3122 0.4036 0.080 Uiso 1 1 calc R . .
H14B H 0.7342 0.3291 0.2810 0.080 Uiso 1 1 calc R . .
C15 C 0.7756(9) 0.4954(8) 0.4090(7) 0.061(3) Uani 1 1 d . . .
H15A H 0.6849 0.4854 0.4151 0.080 Uiso 1 1 calc R . .
H15B H 0.8412 0.5300 0.4858 0.080 Uiso 1 1 calc R . .
C16 C 1.0320(10) 0.9046(12) 0.2172(9) 0.142(6) Uani 1 1 d . A .
H16A H 1.1024 0.9095 0.1835 0.080 Uiso 1 1 calc R . .
H16B H 1.0424 0.8406 0.2565 0.080 Uiso 1 1 calc R . .
H16C H 1.0393 0.9846 0.2707 0.080 Uiso 1 1 calc R . .
C17 C 0.8560(11) 0.7169(13) -0.0480(10) 0.157(7) Uani 1 1 d . A .
H17A H 0.7751 0.7003 -0.1142 0.080 Uiso 1 1 calc R . .
H17B H 0.8672 0.6414 -0.0248 0.080 Uiso 1 1 calc R . .
H17C H 0.9343 0.7443 -0.0666 0.080 Uiso 1 1 calc R . .
C18 C 0.855(3) 1.048(2) 0.075(3) 0.113(12) Uiso 0.49(2) 1 d P A 1
H18A H 0.8941 1.0534 0.0169 0.080 Uiso 0.49(2) 1 calc PR A 1
H18B H 0.9126 1.1036 0.1474 0.080 Uiso 0.49(2) 1 calc PR A 1
H18C H 0.7658 1.0707 0.0551 0.080 Uiso 0.49(2) 1 calc PR A 1
C18B C 0.774(3) 0.979(2) -0.018(2) 0.092(10) Uiso 0.51(2) 1 d P A 2
H18D H 0.8217 0.9708 -0.0722 0.080 Uiso 0.51(2) 1 calc PR A 2
H18E H 0.7954 1.0648 0.0295 0.080 Uiso 0.51(2) 1 calc PR A 2
H18F H 0.6776 0.9560 -0.0577 0.080 Uiso 0.51(2) 1 calc PR A 2
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
Os1 C3 1.851(10) . ?
Os1 C2 1.911(10) . ?
Os1 C1 1.912(10) . ?
Os1 Sn1 2.6909(8) . ?
Os1 Os3 2.8685(5) . ?
Os1 Os2 3.0053(5) . ?
Os2 C4 1.854(11) . ?
Os2 C5 1.879(11) . ?
Os2 C6 1.913(11) . ?
Os2 N1 2.226(6) . ?
Os2 Os3 2.9174(6) . ?
Os3 C9 1.873(14) . ?
Os3 C7 1.883(11) . ?
Os3 C10 1.898(11) . ?
Os3 C8 1.939(11) . ?
Sn1 C17 2.098(10) . ?
Sn1 C16 2.123(10) . ?
Sn1 C18B 2.11(2) . ?
Sn1 C18 2.13(2) . ?
O1 C1 1.146(10) . ?
O2 C2 1.145(9) . ?
O3 C3 1.175(10) . ?
O4 C4 1.148(10) . ?
O5 C5 1.150(10) . ?
O6 C6 1.125(11) . ?
O7 C7 1.175(10) . ?
O8 C8 1.147(10) . ?
O9 C9 1.148(13) . ?
O10 C10 1.144(11) . ?
N1 C15 1.466(9) . ?
N1 C11 1.495(9) . ?
C11 C12 1.508(11) . ?
C12 O13 1.408(11) . ?
O13 C14 1.425(10) . ?
C14 C15 1.519(11) . ?
