#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000408.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_2000408
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2259
_journal_page_last  2262
loop_
_publ_author_name
 'Bailey, R.D.'
 'Buchanan, M.L.'
 'Pennington, W.T.'
_chemical_formula_moiety  'C8 H12 N2,I2'
_chemical_formula_sum  'C8 H12 I2 N2'
_chemical_formula_weight  390.02
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a  11.607(5)
_cell_length_b  13.751(5)
_cell_length_c  7.578(3)
_cell_angle_alpha  90.
_cell_angle_beta  108.54(3)
_cell_angle_gamma  90.
_cell_volume  1146.6(8)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  28
_cell_measurement_theta_min  15.2
_cell_measurement_theta_max  30.2
_cell_measurement_temperature  203
_exptl_crystal_description  'Parallelepiped'
_exptl_crystal_colour  'Red'
_exptl_crystal_size_max  0.36
_exptl_crystal_size_mid  0.30
_exptl_crystal_size_min  0.21
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  2.26
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  5.39
_exptl_absorpt_correction_type  'empirical'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  1.00
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_measurement_device  'Nicolet R3m/V'
_diffrn_measurement_method  '\w/2\q'
_diffrn_reflns_number  1144
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  -14
_diffrn_reflns_limit_h_max  14
_diffrn_reflns_limit_k_min  -17
_diffrn_reflns_limit_k_max  0
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  10
_diffrn_standards_number  3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  1
_reflns_number_total  1047
_reflns_number_observed  944
_reflns_observed_criterion  I>3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.0341
_refine_ls_wR_factor_obs  0.0471
_refine_ls_goodness_of_fit_obs  1.93
_refine_ls_number_reflns  944
_refine_ls_number_parameters  55
_refine_ls_hydrogen_treatment  'H atoms not determined'
_refine_ls_weighting_scheme  '1/[\s^2^(F)+0.00035(F^2^)]'
_refine_ls_shift/esd_max  0.01
_refine_diff_density_max  0.76
_refine_diff_density_min  -1.08
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 I(1) .11650(10)
      .41220(10)
         .24730(10)
         .0390(10)
 N(1) .3848(3) .4097(3) .2597(6) .029(2)
 C(1) .4405(4) .4931(3) .2534(6) .0270(10)
 C(2) .4406(4) .3262(3) .2546(6) .0270(10)
 C(3) .3744(5) .5852(4) .2617(8) .038(2)
 C(4) .3733(4) .2305(4) .2589(8) .042(2)