#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006306.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_2006306
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  918
_journal_page_last  920
_publ_section_title
;
 3,4-Diiodo-2,5-dimethylhexa-2,4-diene
;
loop_
_publ_author_name
 'Jones, Peter G.'
 'Bubenitschek, Peter'
 'H\"opfner, Thomas'
 'Hopf, Henning'
_chemical_formula_sum  'C8 H12 I2'
_chemical_formula_weight  361.98
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  12.614(4)
_cell_length_b  6.607(2)
_cell_length_c  12.921(4)
_cell_angle_alpha  90.00
_cell_angle_beta  94.59(3)
_cell_angle_gamma  90.00
_cell_volume  1073.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  2.240
_diffrn_ambient_temperature  143(2)
_refine_ls_R_factor_obs   .0215
_refine_ls_wR_factor_obs   .0540
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
 I  .345810(14)  .30804(3)  .267881(15)  .03086(11) Uani d . 1 . I
 C1  .3823(3)  .6706(5)  .4503(2)  .0320(7) Uani d U 1 . C
 H1A  .3462  .8021  .4483  .038 Uiso calc R 1 . H
 H1B  .4183  .6490  .5195  .038 Uiso calc R 1 . H
 H1C  .3298  .5630  .4351  .038 Uiso calc R 1 . H
 C2  .4626(2)  .6669(4)  .3708(2)  .0241(5) Uani d U 1 . C
 C3  .4619(2)  .5406(4)  .29015(19)  .0218(5) Uani d U 1 . C
 C4  .5494(3)  .8231(5)  .3889(3)  .0325(7) Uani d U 1 . C
 H4A  .5832  .8086  .4595  .039 Uiso calc R 1 . H
 H4B  .5187  .9589  .3803  .039 Uiso calc R 1 . H
 H4C  .6027  .8033  .3387  .039 Uiso calc R 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
 I  .02959(14)  .03159(15)  .03158(16)  -.00724(7)  .00358(8)  -.00472(7)
 C1  .0383(16)  .0374(17)  .0206(13)  .0046(12)  .0049(11)  -.0016(12)
 C2  .0310(13)  .0233(13)  .0175(12)  .0033(10)  -.0005(10)  .0027(10)
 C3  .0250(12)  .0208(12)  .0194(12)  .0011(10)  .0000(10)  .0016(10)
 C4  .0405(16)  .0275(15)  .0292(16)  -.0053(12)  .0009(12)  -.0097(12)
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
 I C3 . 2.127(3) Y
 C1 C2 . 1.500(4) Y
 C2 C3 . 1.334(4) Y
 C2 C4 . 1.509(4) Y
 C3 C3 2_655 1.469(5) Y