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#$Date: 2016-03-21 02:21:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178383 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/05/4020595.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_4020595
loop_
_publ_author_name
'Santosh K. Tripathi'
'Upali Patel'
'Dipankar Roy'
'Raghavan B. Sunoj'
'Harkesh B. Singh'
'Gotthelf Wolmershäuser'
'Ray J. Butcher'
_publ_section_title
;
 o-Hydroxylmethylphenylchalcogens: Synthesis,
 Intramolecular Nonbonded Chalcogen···OH Interactions,
 and Glutathione Peroxidase-like Activity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9237
_journal_page_last               9247
_journal_paper_doi               10.1021/jo051309+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C14 H12 Cl2 Te2'
_chemical_formula_weight         506.34
_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                 97.670(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.144(2)
_cell_length_b                   8.0642(7)
_cell_length_c                   8.0329(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1550.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.170
_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               4020595
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
Te Te 0.539022(10) 0.32550(3) 0.64341(3) 0.05463(15) Uani 1 1 d . . .
Cl Cl 0.70236(5) 0.39481(15) 0.76510(14) 0.0731(3) Uani 1 1 d . . .
C1 C 0.58808(14) 0.1207(4) 0.7466(4) 0.0395(7) Uani 1 1 d . . .
C2 C 0.56842(17) -0.0373(4) 0.6991(4) 0.0511(9) Uani 1 1 d . . .
H2A H 0.5349 -0.0490 0.6284 0.061 Uiso 1 1 calc R . .
C3 C 0.5984(2) -0.1762(4) 0.7564(5) 0.0591(11) Uani 1 1 d . . .
H3A H 0.5849 -0.2815 0.7259 0.071 Uiso 1 1 calc R . .
C4 C 0.6486(2) -0.1577(4) 0.8596(5) 0.0587(10) Uani 1 1 d . . .
H4A H 0.6694 -0.2508 0.8971 0.070 Uiso 1 1 calc R . .
C5 C 0.66794(18) -0.0019(5) 0.9070(5) 0.0553(9) Uani 1 1 d . . .
H5A H 0.7017 0.0091 0.9771 0.066 Uiso 1 1 calc R . .
C6 C 0.63816(15) 0.1384(4) 0.8525(4) 0.0431(8) Uani 1 1 d . . .
C7 C 0.66114(18) 0.3044(5) 0.9111(5) 0.0560(10) Uani 1 1 d . . .
H7A H 0.6840 0.2919 1.0192 0.067 Uiso 1 1 calc R . .
H7B H 0.6304 0.3783 0.9257 0.067 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
Te C1 2.134(3) . ?
Te Te 2.7100(5) 2_656 ?
Cl C7 1.791(4) . ?
C1 C6 1.390(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.379(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.501(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
