#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100309.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_2100309
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C22 H8 I2 O2'
_chemical_formula_weight         558.08
_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                 100.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2020(10)
_cell_length_b                   20.956(4)
_cell_length_c                   9.276(2)
_cell_measurement_temperature    293(2)
_cell_volume                     802.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.309
_cod_duplicate_entry             2100164
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2100309
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_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
C01 -0.6628(17) -0.0254(3) -0.3520(8) 0.0434(17) Uani d . 1 . . C
H01 -0.7587 0.0052 -0.4187 0.065 Uiso calc R 1 . . H
C02 -0.7525(17) -0.0890(3) -0.3744(8) 0.0479(18) Uani d . 1 . . C
H02 -0.9064 -0.1010 -0.4553 0.072 Uiso calc R 1 . . H
C03 -0.6104(15) -0.1337(3) -0.2753(8) 0.0424(17) Uani d . 1 . . C
H03 -0.6739 -0.1761 -0.2893 0.064 Uiso calc R 1 . . H
C04 -0.3734(14) -0.1181(3) -0.1537(7) 0.0329(14) Uani d . 1 . . C
C05 -0.2822(14) -0.0524(3) -0.1318(7) 0.0334(14) Uani d . 1 . . C
C06 -0.0458(14) -0.0333(3) -0.0101(7) 0.0306(14) Uani d . 1 . . C
C07 0.2124(15) 0.1637(3) 0.0509(8) 0.0362(15) Uani d . 1 . . C
C08 -0.0110(15) 0.1448(3) -0.0646(7) 0.0383(16) Uani d . 1 . . C
H08 -0.1107 0.1752 -0.1310 0.057 Uiso calc R 1 . . H
C09 -0.0971(14) 0.0801(3) -0.0869(7) 0.0323(14) Uani d . 1 . . C
C10 -0.3481(16) 0.0621(3) -0.2157(7) 0.0397(16) Uani d . 1 . . C
C11 -0.4364(14) -0.0068(3) -0.2338(7) 0.0354(15) Uani d . 1 . . C
O1 -0.4750(13) 0.1019(2) -0.3044(6) 0.0606(17) Uani d . 1 . . O
I1 0.31891(11) 0.26105(2) 0.08029(6) 0.04881(19) Uani d . 1 . . I
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
C01 C11 . 1.369(9) ?
C01 C02 . 1.390(10) ?
C01 H01 . 0.9300 ?
C02 C03 . 1.370(9) ?
C02 H02 . 0.9300 ?
C03 C04 . 1.398(9) ?
C03 H03 . 0.9300 ?
C04 C05 . 1.433(9) ?
C04 C07 3 1.429(9) ?
C05 C06 . 1.417(8) ?
C05 C11 . 1.414(8) ?
C06 C09 3 1.389(8) ?
C06 C06 3 1.451(12) ?
C07 C08 . 1.347(9) ?
C07 C04 3 1.429(9) ?
C07 I1 . 2.096(6) ?
C08 C09 . 1.410(9) ?
C08 H08 . 0.9300 ?
C09 C06 3 1.389(8) ?
C09 C10 . 1.489(9) ?
C10 O1 . 1.223(7) ?
C10 C11 . 1.493(8) ?
