#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200478.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_2200478
loop_
_publ_author_name
'Smith, Graham'
'Bott, Raymond C.'
'Jenkins, Ian D.'
'Wermuth, Urs D.'
_publ_section_title
;
Racemic
7-oxabicyclo[2.2.1]heptane-5-exo-iodo-6-endo-hydroxy-2-endo-carboxylic
acid-\g-lactone
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o806
_journal_page_last               o808
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H7 I O3'
_chemical_formula_moiety         'C7 H7 I O3'
_chemical_formula_sum            'C7 H7 I O3'
_chemical_formula_weight         266.04
_chemical_melting_point          430.2(3)
_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                 106.934(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9896(11)
_cell_length_b                   15.5307(15)
_cell_length_c                   8.8471(11)
_cell_measurement_temperature    295(2)
_cell_volume                     787.3(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.244
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '430--430.5 ' was changed to
'430.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, 1/2-z'
'-x, -y, -z'
'x, -y+1/2, 1/2+ z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I5 -.37953(5) .120015(19) .43653(3) .04320(15) Uani d . 1 . . I
O7 .1560(6) .1964(2) .6664(4) .0462(8) Uani d . 1 . . O
O21 .1268(7) .0923(3) 1.1547(4) .0574(10) Uani d . 1 . . O
O22 -.1408(6) .1338(2) .9350(4) .0434(7) Uani d . 1 . . O
C1 .0983(9) .2124(3) .8093(5) .0405(10) Uani d . 1 . . C
C2 .2448(8) .1497(3) .9326(5) .0427(10) Uani d . 1 . . C
C21 .0852(9) .1224(3) 1.0257(5) .0415(10) Uani d . 1 . . C
C3 .2780(8) .0753(3) .8230(6) .0456(11) Uani d . 1 . . C
C4 .1197(8) .1048(3) .6606(6) .0389(10) Uani d . 1 . . C
C5 -.1340(7) .0979(3) .6653(5) .0321(8) Uani d . 1 . . C
C6 -.1421(8) .1700(3) .7840(5) .0360(9) Uani d . 1 . . C
H1 .1075 .2710 .8415 .049 Uiso d . 1 . . H
H2 .3876 .1737 .9956 .051 Uiso d . 1 . . H
H4 .1500 .0771 .5728 .047 Uiso d . 1 . . H
H5 -.1788 .0369 .7015 .069 Uiso d . 1 . . H
H6 -.2674 .2090 .7437 .043 Uiso d . 1 . . H
H31 .2275 .0217 .8534 .055 Uiso d . 1 . . H
H32 .4361 .0706 .8230 .055 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I5 .0509(2) .0414(2) .03273(19) .00294(13) .00500(13) .00199(12)
O7 .060(2) .0389(18) .0461(18) -.0132(15) .0254(16) -.0028(14)
O21 .077(3) .050(2) .0367(18) -.0092(19) .0036(17) .0077(16)
O22 .0456(18) .053(2) .0335(16) -.0078(15) .0136(13) .0005(14)
C1 .055(3) .030(2) .037(2) -.0102(19) .016(2) -.0034(17)
C2 .036(2) .045(3) .043(2) -.0109(19) .0041(19) -.006(2)
C21 .053(3) .031(2) .035(2) -.0092(19) .0057(19) -.0027(17)
C3 .032(2) .048(3) .053(3) .0011(19) .007(2) -.003(2)
C4 .043(2) .033(2) .043(2) -.0021(18) .016(2) -.0067(17)
C5 .031(2) .032(2) .0299(19) .0008(16) .0039(15) .0016(16)
C6 .043(2) .032(2) .033(2) .0042(18) .0114(18) .0020(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I5 C5 . 2.155(4) ?
O7 C1 . 1.427(5) ?
O7 C4 . 1.438(5) ?
O21 C21 . 1.190(6) ?
O22 C21 . 1.369(6) ?
O22 C6 . 1.447(5) ?
C1 C2 . 1.533(7) ?
C1 C6 . 1.539(6) ?
C1 H1 . .95 ?
C2 C21 . 1.494(7) ?
C2 C3 . 1.558(7) ?
C2 H2 . .95 ?
C3 C4 . 1.542(7) ?
C3 H31 . .95 ?
C3 H32 . .95 ?
C4 C5 . 1.536(6) ?
C4 H4 . .95 ?
C5 C6 . 1.545(6) ?
C5 H5 . 1.06 ?
C6 H6 . .95 ?