#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062674.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_4062674
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om040046r
_journal_year                    2004
_chemical_formula_moiety         'C20 H11 N O9 S Os3, 0.4 (CCl2)'
_chemical_formula_sum            'C20.4 H11 Cl0.8 N2 O9 Os3 S'
_chemical_formula_weight         1059.13
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.684(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0855(13)
_cell_length_b                   9.9703(9)
_cell_length_c                   19.0401(16)
_cell_measurement_temperature    100(2)
_cell_volume                     2642.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.662
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C20.40 H11 Cl0.80 N2 O9 Os3 S'
_cod_database_code               4062674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.6103(6) 0.7562(7) 0.5638(4) 0.0177(14) Uani 1 1 d . . .
H1 H 0.5997 0.7539 0.6098 0.021 Uiso 1 1 calc R . .
C2 C 0.6071(5) 0.7911(7) 0.4362(4) 0.0175(14) Uani 1 1 d . . .
C3 C 0.5884(5) 0.8039(7) 0.3529(4) 0.0165(14) Uani 1 1 d . . .
H3 H 0.5173 0.8046 0.3240 0.020 Uiso 1 1 calc R . .
C4 C 0.6286(6) 0.6728(8) 0.3316(4) 0.0204(15) Uani 1 1 d . . .
H4A H 0.5841 0.5982 0.3291 0.024 Uiso 1 1 calc R . .
H4B H 0.6293 0.6838 0.2801 0.024 Uiso 1 1 calc R . .
C5 C 0.7286(6) 0.6340(7) 0.3861(4) 0.0199(15) Uani 1 1 d . . .
C6 C 0.7590(5) 0.6623(7) 0.4639(5) 0.0193(15) Uani 1 1 d . . .
C7 C 0.6831(5) 0.7198(7) 0.4844(4) 0.0161(13) Uani 1 1 d . . .
C8 C 0.6292(6) 0.9355(8) 0.3345(5) 0.0226(16) Uani 1 1 d . . .
C9 C 0.5879(6) 1.0481(8) 0.3634(5) 0.0248(17) Uani 1 1 d . . .
C10 C 0.5943(8) 0.9543(9) 0.2475(5) 0.034(2) Uani 1 1 d . . .
H10A H 0.5240 0.9489 0.2246 0.051 Uiso 1 1 calc R . .
H10B H 0.6217 0.8837 0.2262 0.051 Uiso 1 1 calc R . .
H10C H 0.6150 1.0422 0.2364 0.051 Uiso 1 1 calc R . .
C11 C 0.7391(6) 0.9480(9) 0.3715(6) 0.030(2) Uani 1 1 d . . .
H11A H 0.7584 1.0380 0.3621 0.045 Uiso 1 1 calc R . .
H11B H 0.7684 0.8809 0.3495 0.045 Uiso 1 1 calc R . .
H11C H 0.7608 0.9331 0.4264 0.045 Uiso 1 1 calc R . .
C12 C 0.9539(6) 0.7021(8) 0.4772(5) 0.0247(17) Uani 1 1 d . . .
C13 C 1.0164(7) 0.5614(9) 0.6208(5) 0.0284(19) Uani 1 1 d . . .
C14 C 0.9023(6) 0.7930(8) 0.5981(5) 0.0251(17) Uani 1 1 d . . .
C15 C 0.8328(6) 0.6483(9) 0.7059(5) 0.0258(17) Uani 1 1 d . . .
C16 C 0.8716(6) 0.4012(9) 0.6627(4) 0.0238(16) Uani 1 1 d . . .
C17 C 0.6801(6) 0.4472(8) 0.6391(4) 0.0210(15) Uani 1 1 d . . .
C18 C 0.7418(7) 0.3542(9) 0.3721(5) 0.0266(18) Uani 1 1 d . . .
C19 C 0.7774(7) 0.2694(9) 0.5192(5) 0.0285(18) Uani 1 1 d . . .
C20 C 0.6200(6) 0.4331(7) 0.4538(5) 0.0212(16) Uani 1 1 d . . .
N1 N 0.6841(4) 0.6977(6) 0.5562(3) 0.0145(11) Uani 1 1 d . . .
N2 N 0.5573(6) 1.1320(7) 0.3877(5) 0.0309(17) Uani 1 1 d . . .
O1 O 0.9845(5) 0.7550(7) 0.4375(4) 0.0364(16) Uani 1 1 d . . .
O2 O 1.0849(4) 0.5190(7) 0.6666(4) 0.0312(14) Uani 1 1 d . . .
O3 O 0.9003(5) 0.8901(7) 0.6262(4) 0.0392(17) Uani 1 1 d . . .
O4 O 0.8658(6) 0.7103(8) 0.7595(4) 0.0411(18) Uani 1 1 d . . .
O5 O 0.9263(5) 0.3210(6) 0.6913(4) 0.0310(14) Uani 1 1 d . . .
O6 O 0.6283(5) 0.3917(7) 0.6578(4) 0.0304(14) Uani 1 1 d . . .
O7 O 0.7304(6) 0.2954(6) 0.3193(4) 0.0382(17) Uani 1 1 d . . .
O8 O 0.7892(5) 0.1677(7) 0.5477(4) 0.0383(16) Uani 1 1 d . . .
O9 O 0.5420(5) 0.4390(6) 0.4442(4) 0.0332(15) Uani 1 1 d . . .
Os1 Os 0.89901(2) 0.63002(3) 0.544708(17) 0.01799(7) Uani 1 1 d . . .
H13 H 0.8838 0.4642 0.4975 0.022 Uiso 1 1 d R . .
Os2 Os 0.78018(2) 0.53909(3) 0.617352(16) 0.01655(7) Uani 1 1 d . . .
Os3 Os 0.75279(2) 0.43769(3) 0.467589(16) 0.01655(7) Uani 1 1 d . . .
S1 S 0.53487(14) 0.8373(2) 0.48364(11) 0.0206(4) Uani 1 1 d . . .
C1S C 0.786(3) 0.078(4) 0.7327(15) 0.071(13) Uani 0.40 1 d P . 1
Cl1S Cl 0.6619(7) 0.0356(12) 0.6838(6) 0.053(3) Uani 0.40 1 d P . 1
Cl2S Cl 0.6939(10) 0.0528(13) 0.6685(6) 0.054(3) Uani 0.40 1 d P . 1
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 N1 1.312(10) . ?
C1 S1 1.714(7) . ?
C1 H1 0.9500 . ?
C2 C7 1.360(10) . ?
C2 C3 1.506(10) . ?
C2 S1 1.724(8) . ?
C3 C8 1.546(11) . ?
C3 C4 1.559(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.516(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.399(11) . ?
C5 Os3 2.436(7) . ?
C6 C7 1.462(11) . ?
C6 Os1 2.104(8) . ?
C6 Os3 2.243(7) . ?
C7 N1 1.381(9) . ?
C8 C9 1.489(12) . ?
C8 C11 1.537(12) . ?
C8 C10 1.544(12) . ?
C9 N2 1.136(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O1 1.154(11) . ?
C12 Os1 1.917(9) . ?
C13 O2 1.146(10) . ?
C13 Os1 1.929(9) . ?
C14 O3 1.112(10) . ?
C14 Os1 1.907(8) . ?
C15 O4 1.131(10) . ?
C15 Os2 1.905(8) . ?
C16 O5 1.127(10) . ?
C16 Os2 1.902(9) . ?
C17 O6 1.121(10) . ?
C17 Os2 1.943(9) . ?
C18 O7 1.119(10) . ?
C18 Os3 1.948(8) . ?
C19 O8 1.132(11) . ?
C19 Os3 1.907(9) . ?
C20 O9 1.121(10) . ?
C20 Os3 1.918(9) . ?
N1 Os2 2.158(6) . ?
Os1 Os2 2.8037(5) . ?
Os1 Os3 2.8637(4) . ?
Os1 H13 1.8530 . ?
Os2 Os3 2.9009(5) . ?
Os3 H13 1.8519 . ?
C1S C1S 1.48(8) 2_656 ?
C1S Cl2S 1.48(3) . ?
C1S Cl1S 1.54(3) 2_656 ?
C1S Cl1S 1.79(4) . ?
C1S Cl2S 1.80(3) 2_656 ?
Cl1S Cl2S 0.674(14) . ?
Cl1S C1S 1.54(3) 2_656 ?
Cl2S C1S 1.80(3) 2_656 ?
