#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006497.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_2006497
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1347
_journal_page_last   1350
_publ_section_title
;
Intermediates for the Convenient Synthesis of Bicyclic Aziridinocarbamates
;
loop_
_publ_author_name
  'Mague, Joel T.'
  'Ensley, Harry E.'
  'Ling, Jing'
_chemical_formula_sum            'C6 H10 I N O2'
_[local]_cod_chemical_formula_sum_orig 'C6 H10 I1 N1 O2'
_chemical_formula_structural   'C6 H10 I1 N1 O2'
_chemical_formula_weight   255.06
_symmetry_cell_setting   'triclinic'
_symmetry_space_group_name_h-m   'P -1'
_cell_length_a   6.686(3)
_cell_length_b   11.304(9)
_cell_length_c   6.399(2)
_cell_angle_alpha   95.46(4)
_cell_angle_beta   113.56(3)
_cell_angle_gamma   83.54(5)
_cell_volume   439.8(4)
_cell_formula_units_z   2
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.93
_diffrn_ambient_temperature   293
_refine_ls_R_factor_obs  .064
_refine_ls_wR_factor_obs  .082
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
  I  .24825(8)  .61092(5)  .44760(10)
   .0677(2) Uani ?
  O1  -.2608(8) 1.0829(5)  .1284(8)  .0500(10)
  Uani ?
  O2  .0561(8)  .9792(5)  .2767(9)  .0480(10)
   Uani ?
  N  -.2664(9)  .8850(5)  .1020(10)
   .046(2) Uani ?
  C1  -.1640(10)
   .9859(6)  .1650(10)
   .041(2) Uani ?
  C2  .1800(10)
  .8665(7)  .3300(10)
  .045(2) Uani ?
  C3  .0460(10)
  .7746(6)  .3530(10)
  .043(2) Uani ?
  C4  -.1600(10)
   .7614(6)  .1340(10)
   .044(2) Uani ?
  C5  -.3190(10)
   .6855(8)  .167(2)  .065(3) Uani ?
  C6  -.1140(10)
   .7162(9)  -.0720(10)
  .063(3) Uani ?
  H3  .0077  .8036  .4929  .0517 Uiso calc
  H5a  -.2597  .6049  .1819  .0782 Uiso calc
  H5b  -.3417  .7140  .3010  .0782 Uiso calc
  H5c  -.4547  .6906  .0386  .0782 Uiso calc
  H6a  -.0438  .6378  -.0503  .0756 Uiso calc
  H6b  -.0202  .7673  -.0936  .0756 Uiso calc
  H6c  -.2471  .7153  -.2032  .0756 Uiso calc
  H2a  .3040  .8758  .4692  .0534 Uiso calc
  H2b  .2284  .8400  .2106  .0534 Uiso calc
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  .0410(3)  .0510(3)  .0987(4)  .0110(2)  .0139(2)  .0250(3)
  O1  .045(2)  .044(3)  .060(2)  .005(2)  .021(2)  .007(2)
  O2  .037(2)  .043(3)  .060(2)  -.004(2)  .015(2)  .003(2)
  N  .039(3)  .038(3)  .052(3)  .000(2)  .008(2)  .012(2)
  C1  .032(3)  .043(3)  .046(3)  .005(3)  .014(2)  .011(3)
  C2  .030(3)  .047(4)  .048(3)  .002(3)  .008(2)  .004(3)
  C3  .033(3)  .040(3)  .051(3)  .006(3)  .013(2)  .008(3)
  C4  .027(3)  .038(3)  .062(3)  .007(3)  .012(2)  .012(3)
  C5  .040(3)  .055(4)  .097(5)  -.003(3)  .019(3)  .026(4)
  C6  .050(4)  .069(5)  .054(4)  .001(4)  .008(3)  -.008(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  I C3 2.147(7) ?
  O1 C1 1.200(10)
   yes
  O2 C1 1.354(9) yes
  O2 C2 1.430(10)
   yes
  N C1 1.341(9) yes
  N C4 1.488(9) yes
  C2 C3 1.500(10)
   ?
  C3 C4 1.530(10)
   ?
  C4 C5 1.530(10)
   ?
  C4 C6 1.510(10)
   ?
_cod_database_code 2006497