#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020227.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_4020227
loop_
_publ_author_name
'Carlos Silva López'
'Rosana Álvarez'
'Belén Vaz'
'Olalla Nieto Faza'
'Ángel R. de Lera'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3654
_journal_page_last               3659
_journal_paper_doi               10.1021/jo0501339
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C8 H8 Br I O3'
_chemical_formula_weight         358.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.470(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0985(12)
_cell_length_b                   10.4719(16)
_cell_length_c                   12.3827(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1050.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.270
_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 21/c'
_cod_database_code               4020227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I I 0.54869(6) 0.55138(5) 0.30957(4) 0.0481(2) Uani 1 1 d . . .
Br Br -0.36430(13) 0.31775(11) -0.02991(7) 0.0735(4) Uani 1 1 d . . .
O1 O 0.1693(6) 0.2556(5) 0.1425(4) 0.0441(12) Uani 1 1 d . . .
H1 H 0.1831 0.3159 0.1012 0.066 Uiso 1 1 calc R . .
O2 O -0.0462(6) 0.4824(5) 0.1795(4) 0.0387(11) Uani 1 1 d . . .
O3 O -0.1604(7) 0.5763(5) 0.0374(4) 0.0547(14) Uani 1 1 d . . .
C1 C 0.3692(9) 0.4279(7) 0.2485(6) 0.0437(16) Uani 1 1 d . . .
H1A H 0.3848 0.3962 0.1792 0.052 Uiso 1 1 calc R . .
C2 C 0.2351(8) 0.3908(7) 0.2996(5) 0.0361(14) Uani 1 1 d . . .
C3 C 0.1902(12) 0.4291(10) 0.4109(6) 0.064(3) Uani 1 1 d . . .
H3A H 0.2872 0.4576 0.4489 0.096 Uiso 1 1 calc R . .
H3B H 0.1434 0.3574 0.4480 0.096 Uiso 1 1 calc R . .
H3C H 0.1109 0.4972 0.4079 0.096 Uiso 1 1 calc R . .
C4 C 0.1174(9) 0.3011(7) 0.2423(5) 0.0389(15) Uani 1 1 d . . .
H4 H 0.1066 0.2261 0.2891 0.047 Uiso 1 1 calc R . .
C5 C -0.0561(8) 0.3602(7) 0.2331(5) 0.0363(14) Uani 1 1 d . . .
H5 H -0.1017 0.3719 0.3055 0.044 Uiso 1 1 calc R . .
C6 C -0.1469(9) 0.4838(7) 0.0915(5) 0.0399(15) Uani 1 1 d . . .
C7 C -0.2223(9) 0.3568(8) 0.0836(6) 0.0452(16) Uani 1 1 d . . .
C8 C -0.1729(9) 0.2870(8) 0.1667(6) 0.0467(17) Uani 1 1 d . . .
H8 H -0.2071 0.2040 0.1809 0.056 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
I C1 2.083(7) . ?
Br C7 1.855(7) . ?
O1 C4 1.393(8) . ?
O2 C6 1.355(8) . ?
O2 C5 1.444(8) . ?
O3 C6 1.183(9) . ?
C1 C2 1.320(9) . ?
C2 C3 1.483(10) . ?
C2 C4 1.511(9) . ?
C4 C5 1.539(9) . ?
C5 C8 1.464(10) . ?
C6 C7 1.466(11) . ?
C7 C8 1.321(11) . ?
