#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007135.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_2007135
loop_
_publ_author_name
' L\/oiten, Marianne Sveaas'
' Bj\/orn Dalhus'
' Fj\aertoft, Berit'
' Klaveness, Jo'
_publ_section_title
;
 trans-2,3-Diiodo-2-butene-1,4-diol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              555
_journal_page_last               557
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C4 H6 I2 O2'
_chemical_formula_weight         339.89
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7270(10)
_cell_length_b                   13.7270(10)
_cell_length_c                   8.1300(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1531.90(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.947
_refine_ls_R_factor_obs          .0271
_refine_ls_wR_factor_obs         .0522
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_database_code               2007135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
I1 .02517(4) .01951(4) .01827(4) -.00496(3) .00747(3) -.00002(3)
O1 .0217(4) .0151(3) .0154(3) .0016(3) -.0033(3) -.0036(3)
C1 .0134(3) .0122(3) .0153(4) -.0010(3) .0014(3) -.0008(3)
C2 .0150(4) .0174(4) .0187(5) -.0012(3) -.0004(3) -.0047(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I1 .654070(8) .687482(7) -.006829(11) .02098(3) Uani d . 1 . I
O1 .75744(8) .90831(7) -.00683(12) .01740(14) Uani d . 1 . O
H1 .7224(18) .9352(16) -.0783(8) .026 Uiso calc R 1 . H
C1 .75028(8) .76063(8) -.16952(15) .01362(15) Uani d . 1 . C
C2 .81343(9) .83352(10) -.0813(2) .0171(2) Uani d . 1 . C
H3 .85193(9) .79960(10) .0042(2) .020 Uiso calc R 1 . H
H2 .85959(9) .86294(10) -.1606(2) .020 Uiso calc R 1 . H
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
I1 C1 . 2.1220(10) yes
O1 C2 . 1.418(2) yes
O1 H1 . .84 ?
C1 C1 13_664 1.341(2) yes
C1 C2 . 1.505(2) yes
C2 H3 . .99 ?
C2 H2 . .99 ?