#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000076.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_5000076
_chemical_formula_sum 'C10 H16 I2 N2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 7.61
_cell_length_b 11.01
_cell_length_c 17.27
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
I 1.33
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.52300 -0.28200 -0.26000
C10 C 0.35300 -0.34300 -0.56100
C2 C 0.64200 -0.35300 -0.30200
C3 C 0.59000 -0.42400 -0.36500
C4 C 0.41300 -0.43300 -0.38800
C5 C 0.30700 -0.35600 -0.34700
C6 C 0.35800 -0.49500 -0.46300
C7 C 0.37500 -0.63300 -0.45000
C8 C 0.40800 -0.68200 -0.53300
C9 C 0.39500 -0.58000 -0.59700
I1 I 0.49700 -0.38200 0.21300
I2 I -0.13000 -0.47500 0.44100
N1 N 0.35500 -0.29300 -0.28300
N2 N 0.40000 -0.47200 -0.54600
##_publ_author_name                 ?
##_chemical_name_common             ?
##_chemical-formula_structural      ?
##_chemical_formula_weight          ?
##_symmetry_cell_setting            ?
##_symmetry_space_group_name_H-M    ?
##_cell_length_a                    ?
##_cell_length_b                    ?
##_cell_length_c                    ?
##_cell_angle_alpha                 ?
##_cell_angle_beta                  ?
##_cell_angle_gamma                 ?
##_cell_volume                      ?
##_cell_formula_units_Z             ?
##_cell_measurement_temperature     ?
##_exptl_crystal_colour             ?
##_exptl_crystal_density_diffrn     ?
##_refine_ls_wR_factor_ref          ?
##_refine_ls_R_factor_gt            ?
##_diffrn_ambient_temperature       ?
##_cell_measurement_reflns_used     ?
##_exptl_absorpt_coefficient_mu     ?
##Crystallographic information obtained from CIF file from
##       Cambridge Structural Database.
##       CSD Refcode: NICOTI
_cod_database_code 5000076