#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:21:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178383 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/05/4020587.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_4020587
loop_
_publ_author_name
'Thomas G. Back'
'Dušan Kuzma'
'Masood Parvez'
_publ_section_title
;
 Aromatic Derivatives and Tellurium Analogues of
 Cyclic Seleninate Esters and Spirodioxyselenuranes
 That Act as Glutathione Peroxidase Mimetics
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9230
_journal_page_last               9236
_journal_paper_doi               10.1021/jo0512711
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H24 O7 Te2'
_chemical_formula_weight         535.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.345(9)
_cell_length_b                   10.237(4)
_cell_length_c                   8.191(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1629.0(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.183
_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      'C 2/c'
_cod_database_code               4020587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Te1 Te 0.081078(14) 0.21079(3) 0.39238(3) 0.01630(14) Uani 1 1 d . . .
O1 O 0.15987(16) 0.1013(3) 0.5249(4) 0.0225(7) Uani 1 1 d . . .
O2 O 0.12981(16) 0.3798(3) 0.4531(4) 0.0219(7) Uani 1 1 d . . .
O3 O 0.0000 0.3052(4) 0.2500 0.0213(10) Uani 1 2 d S . .
O4 O 0.02092(16) 0.0485(3) 0.3407(4) 0.0195(7) Uani 1 1 d . . .
C1 C 0.2010(3) 0.0538(5) 0.4227(6) 0.0266(11) Uani 1 1 d . . .
H1A H 0.1828 -0.0315 0.3719 0.032 Uiso 1 1 calc R . .
H1B H 0.2489 0.0407 0.4955 0.032 Uiso 1 1 calc R . .
C2 C 0.2001(2) 0.1510(5) 0.2802(6) 0.0229(10) Uani 1 1 d . . .
H2A H 0.2271 0.2297 0.3290 0.027 Uiso 1 1 calc R . .
H2B H 0.2210 0.1108 0.1975 0.027 Uiso 1 1 calc R . .
C3 C 0.1260(3) 0.1886(5) 0.1906(6) 0.0220(10) Uani 1 1 d . . .
H3A H 0.1024 0.1193 0.1103 0.026 Uiso 1 1 calc R . .
H3B H 0.1238 0.2714 0.1267 0.026 Uiso 1 1 calc R . .
C4 C 0.1169(3) 0.4406(5) 0.5972(6) 0.0260(11) Uani 1 1 d . . .
H4A H 0.0751 0.4957 0.5585 0.031 Uiso 1 1 calc R . .
H4B H 0.1562 0.4976 0.6554 0.031 Uiso 1 1 calc R . .
C5 C 0.1066(3) 0.3360(5) 0.7240(6) 0.0272(11) Uani 1 1 d . . .
H5A H 0.1511 0.2938 0.7829 0.033 Uiso 1 1 calc R . .
H5B H 0.0886 0.3773 0.8114 0.033 Uiso 1 1 calc R . .
C6 C 0.0558(3) 0.2346(5) 0.6242(6) 0.0219(10) Uani 1 1 d . . .
H6A H 0.0078 0.2657 0.6014 0.026 Uiso 1 1 calc R . .
H6B H 0.0610 0.1511 0.6879 0.026 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
Te1 O3 1.968(2) . ?
Te1 O2 1.983(3) . ?
Te1 O1 1.993(3) . ?
Te1 O4 2.032(3) . ?
Te1 C6 2.123(4) . ?
Te1 C3 2.125(4) . ?
O1 C1 1.433(5) . ?
O2 C4 1.426(5) . ?
O3 Te1 1.968(2) 2 ?
O4 O4 1.477(6) 2 ?
C1 C2 1.529(7) . ?
C2 C3 1.516(7) . ?
C4 C5 1.549(7) . ?
C5 C6 1.521(7) . ?
