#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010755.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_2010755
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e105
_journal_page_last  e106
_publ_section_title
;
A T-shaped selenenyl halide
;
loop_
_publ_author_name
  'Majeed, Zulfiqar'
  'McWhinnie, William R.'
  'Lowe, Philip R.'
_chemical_formula_moiety  'C12 H9 I N2 Se'
_chemical_formula_sum  'C12 H9 I N2 Se'
_chemical_formula_weight  387.07
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  4.845(2)
_cell_length_b  18.369(6)
_cell_length_c  13.7745(12)
_cell_angle_alpha  90
_cell_angle_beta  91.77(2)
_cell_angle_gamma  90
_cell_volume  1225.3(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.098
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  I1  .44972(13)  .14327(3)  .18901(5)  .0632(2) Uani d . 1 . . I
  Se1  .77590(15)  .26988(4)  .19751(5)  .0424(2) Uani d . 1 . . Se
  N1  .9499(13)  .4079(3)  .1265(4)  .0433(14) Uani d . 1 . . N
  N2  .9955(12)  .3654(3)  .1972(4)  .0402(13) Uani d . 1 . . N
  C1  .6271(14)  .3136(4)  .0840(5)  .0393(16) Uani d . 1 . . C
  C2  .4182(16)  .2877(5)  .0231(5)  .0469(18) Uani d . 1 . . C
  H2  .3316  .2437  .0360  .056 Uiso calc R 1 . . H
  C3  .3405(17)  .3282(5)  -.0570(6)  .055(2) Uani d . 1 . . C
  H3  .2002  .3105  -.0982  .066 Uiso calc R 1 . . H
  C4  .4607(19)  .3933(5)  -.0789(6)  .060(2) Uani d . 1 . . C
  H4  .3996  .4194  -.1332  .072 Uiso calc R 1 . . H
  C5  .6699(18)  .4198(5)  -.0209(6)  .053(2) Uani d . 1 . . C
  H5  .7584  .4630  -.0364  .063 Uiso calc R 1 . . H
  C6  .7498(15)  .3803(4)  .0634(5)  .0433(17) Uani d . 1 . . C
  C7 1.1883(14)  .3855(4)  .2722(5)  .0385(15) Uani d . 1 . . C
  C8 1.2188(18)  .3429(5)  .3524(6)  .058(2) Uani d . 1 . . C
  H8 1.1145  .3006  .3571  .069 Uiso calc R 1 . . H
  C9 1.4039(17)  .3614(5)  .4278(7)  .060(2) Uani d . 1 . . C
  H9 1.4184  .3331  .4836  .072 Uiso calc R 1 . . H
  C10 1.5642(18)  .4224(6)  .4180(7)  .063(2) Uani d . 1 . . C
  H10 1.6919  .4349  .4670  .075 Uiso calc R 1 . . H
  C11 1.537(2)  .4647(5)  .3369(8)  .067(2) Uani d . 1 . . C
  H11 1.6487  .5056  .3309  .080 Uiso calc R 1 . . H
  C12 1.3479(17)  .4478(5)  .2637(6)  .055(2) Uani d . 1 . . C
  H12 1.3272  .4777  .2095  .066 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
  I1  .0653(4)  .0558(4)  .0677(4)  -.0066(3)  -.0119(3)  .0085(3)
  Se1  .0430(4)  .0461(4)  .0380(4)  .0048(3)  -.0014(3)  .0033(3)
  N1  .049(3)  .045(4)  .037(3)  .001(3)  .005(3)  .001(3)
  N2  .041(3)  .043(3)  .036(3)  .004(3)  .004(2)  -.001(3)
  C1  .043(4)  .044(4)  .032(3)  .013(3)  .006(3)  -.002(3)
  C2  .049(4)  .053(5)  .038(4)  .000(4)  -.003(3)  .001(3)
  C3  .054(5)  .074(6)  .036(4)  .006(4)  -.006(3)  -.009(4)
  C4  .069(6)  .068(6)  .042(4)  .012(5)  -.005(4)  .014(4)
  C5  .069(5)  .051(5)  .038(4)  .002(4)  -.001(4)  .005(3)
  C6  .048(4)  .051(4)  .031(4)  .008(3)  .003(3)  -.004(3)
  C7  .034(3)  .044(4)  .037(4)  .004(3)  .003(3)  -.005(3)
  C8  .054(5)  .071(6)  .047(5)  -.012(4)  -.006(4)  .011(4)
  C9  .050(5)  .077(7)  .052(5)  .001(4)  -.010(4)  .007(4)
  C10  .055(5)  .077(6)  .055(5)  .005(5)  -.010(4)  -.016(5)
  C11  .065(5)  .056(5)  .079(7)  -.013(4)  -.008(5)  -.012(5)
  C12  .061(5)  .048(5)  .056(5)  -.003(4)  -.011(4)  .001(4)
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
  I1 Se1 . 2.8122(12) ?
  Se1 C1 . 1.881(7) ?
  Se1 N2 . 2.051(6) ?
  N1 N2 . 1.262(8) ?
  N1 C6 . 1.378(10) ?
  N2 C7 . 1.421(9) ?
  C1 C2 . 1.379(10) ?
  C1 C6 . 1.394(11) ?
  C2 C3 . 1.374(11) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.368(13) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.361(12) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.413(11) ?
  C5 H5 .  .9300 ?
  C7 C8 . 1.358(11) ?
  C7 C12 . 1.389(11) ?
  C8 C9 . 1.393(12) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.371(13) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.364(14) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.377(12) ?
  C11 H11 .  .9300 ?
  C12 H12 .  .9300 ?