data_2000409
_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  11.657(2)
_cell_length_b  13.763(3)
_cell_length_c  7.6540(10)
_cell_angle_alpha  90.
_cell_angle_beta  108.060(10)
_cell_angle_gamma  90.
_cell_volume  1167.5(3)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  50
_cell_measurement_theta_min  34.8
_cell_measurement_theta_max  47.8
_cell_measurement_temperature  294
_exptl_crystal_description  'Parallelepiped'
_exptl_crystal_colour  'Red'
_exptl_crystal_size_max  0.40
_exptl_crystal_size_mid  0.31
_exptl_crystal_size_min  0.23
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  2.22
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  5.29
_exptl_absorpt_correction_type  'empirical'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  1.00
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.071073
_diffrn_measurement_device  'Nicolet R3m/V'
_diffrn_measurement_method  '\w/2\q'
_diffrn_reflns_number  1140
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  14
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  17
_diffrn_reflns_limit_l_min  -10
_diffrn_reflns_limit_l_max  10
_diffrn_standards_number  3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  -5.5
_reflns_number_total  1043
_reflns_number_observed  927
_reflns_observed_criterion  I>3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.0482
_refine_ls_wR_factor_obs  0.0754
_refine_ls_goodness_of_fit_obs  1.51
_refine_ls_number_reflns  927
_refine_ls_number_parameters  56
_refine_ls_hydrogen_treatment  'H atoms not included'
_refine_ls_weighting_scheme  '1/[\s^2^(F)+0.001(F^2^)]'
_refine_ls_shift/esd_max  0.01
_refine_diff_density_max  0.86
_refine_diff_density_min  -0.78
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 I(1) .11620(10)
      .41230(10)
         .24750(10)
         .0580(10)
 N(1) .3820(4) .4096(4) .2579(8) .044(2)
 C(1) .4399(5) .4933(4) .2539(7) .037(2)
 C(2) .4405(5) .3281(4) .2546(8) .037(2)
 C(3) .3722(7) .5868(5) .2589(11) .058(4)
 C(4) .3735(6) .2341(6) .2574(11) .058(3)