#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008925.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_2008925
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1572
_journal_page_last  1573
_publ_section_title
;
Triphenylselenonium iodide
;
loop_
_publ_author_name
  'Fleischer, Holger'
  'Schollmeyer, Dieter'
_chemical_formula_moiety  'C18 H15 Se 1+, I 1-'
_chemical_formula_sum  'C18 H15 I Se'
_chemical_formula_weight  437.16
_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  13.327(3)
_cell_length_b  8.672(2)
_cell_length_c  14.382(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.230(10)
_cell_angle_gamma  90.00
_cell_volume  1645.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.765
_diffrn_ambient_temperature  298(2)
_refine_ls_wR_factor_obs  0.093
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 0.66478(2) 0.62396(3) 0.465249(18) 0.05538(11) Uani d . 1 . . I
  Se1 0.45067(3) 0.48705(4) 0.28986(2) 0.03969(10) Uani d . 1 . . Se
  C1 0.5295(3) 0.3009(4) 0.2898(2) 0.0400(7) Uani d . 1 . . C
  C2 0.5760(3) 0.2550(4) 0.2140(3) 0.0476(8) Uani d . 1 . . C
  H2 0.5721 0.3154 0.1602 0.057 Uiso calc R 1 . . H
  C3 0.6284(3) 0.1163(5) 0.2209(3) 0.0524(10) Uani d . 1 . . C
  H3 0.6595 0.0822 0.1707 0.063 Uiso calc R 1 . . H
  C4 0.6350(3) 0.0289(5) 0.3010(3) 0.0531(10) Uani d . 1 . . C
  H4 0.6700 -0.0642 0.3043 0.064 Uiso calc R 1 . . H
  C5 0.5904(3) 0.0771(5) 0.3762(3) 0.0507(9) Uani d . 1 . . C
  H5 0.5961 0.0172 0.4304 0.061 Uiso calc R 1 . . H
  C6 0.5369(3) 0.2147(5) 0.3718(3) 0.0464(8) Uani d . 1 . . C
  H6 0.5068 0.2484 0.4226 0.056 Uiso calc R 1 . . H
  C7 0.3226(3) 0.4163(4) 0.2240(3) 0.0416(8) Uani d . 1 . . C
  C8 0.3153(3) 0.3384(5) 0.1395(3) 0.0584(11) Uani d . 1 . . C
  H8 0.3730 0.3141 0.1130 0.070 Uiso calc R 1 . . H
  C9 0.2198(4) 0.2976(5) 0.0952(3) 0.0630(12) Uani d . 1 . . C
  H9 0.2134 0.2428 0.0391 0.076 Uiso calc R 1 . . H
  C10 0.1352(3) 0.3367(5) 0.1330(3) 0.0598(11) Uani d . 1 . . C
  H10 0.0715 0.3099 0.1019 0.072 Uiso calc R 1 . . H
  C11 0.1432(3) 0.4149(6) 0.2160(3) 0.0620(12) Uani d . 1 . . C
  H11 0.0849 0.4428 0.2406 0.074 Uiso calc R 1 . . H
  C12 0.2387(3) 0.4535(5) 0.2643(3) 0.0523(9) Uani d . 1 . . C
  H12 0.2450 0.5031 0.3222 0.063 Uiso calc R 1 . . H
  C13 0.4960(3) 0.6059(4) 0.1891(3) 0.0417(8) Uani d . 1 . . C
  C14 0.4249(3) 0.6721(5) 0.1209(3) 0.0542(10) Uani d . 1 . . C
  H14 0.3561 0.6525 0.1194 0.065 Uiso calc R 1 . . H
  C15 0.4591(4) 0.7684(5) 0.0549(3) 0.0615(11) Uani d . 1 . . C
  H15 0.4128 0.8129 0.0080 0.074 Uiso calc R 1 . . H
  C16 0.5606(4) 0.7983(5) 0.0584(3) 0.0606(11) Uani d . 1 . . C
  H16 0.5827 0.8639 0.0143 0.073 Uiso calc R 1 . . H
  C17 0.6302(3) 0.7316(5) 0.1270(3) 0.0562(10) Uani d . 1 . . C
  H17 0.6990 0.7516 0.1285 0.067 Uiso calc R 1 . . H
  C18 0.5985(3) 0.6356(4) 0.1934(3) 0.0484(9) Uani d . 1 . . C
  H18 0.6451 0.5915 0.2402 0.058 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 0.04861(16) 0.0721(2) 0.04387(15) 0.00039(12) 0.00135(11) 0.00433(12)
  Se1 0.03423(18) 0.0479(2) 0.03500(18) 0.00444(14) -0.00178(13) -0.00483(14)
  C1 0.0359(17) 0.0444(18) 0.0368(17) 0.0022(14) -0.0045(14) -0.0035(14)
  C2 0.048(2) 0.053(2) 0.0402(18) 0.0052(17) 0.0015(16) -0.0013(16)
  C3 0.048(2) 0.055(2) 0.055(2) 0.0060(18) 0.0083(18) -0.0105(19)
  C4 0.043(2) 0.045(2) 0.068(3) 0.0055(16) -0.0056(19) -0.0047(19)
  C5 0.047(2) 0.052(2) 0.049(2) -0.0008(17) -0.0064(17) 0.0054(18)
  C6 0.0421(19) 0.059(2) 0.0365(18) 0.0001(17) 0.0017(15) -0.0004(16)
  C7 0.0354(17) 0.0463(19) 0.0404(19) 0.0002(14) -0.0040(14) -0.0019(15)
  C8 0.048(2) 0.070(3) 0.053(2) 0.005(2) -0.0060(19) -0.015(2)
  C9 0.063(3) 0.060(3) 0.059(3) -0.002(2) -0.015(2) -0.012(2)
  C10 0.049(2) 0.061(2) 0.063(3) -0.015(2) -0.016(2) 0.013(2)
  C11 0.038(2) 0.085(3) 0.061(3) 0.000(2) 0.0027(19) 0.018(2)
  C12 0.043(2) 0.069(3) 0.042(2) 0.0007(19) -0.0023(16) -0.0012(19)
  C13 0.0426(19) 0.0441(19) 0.0372(18) 0.0054(15) 0.0017(15) -0.0020(14)
  C14 0.049(2) 0.061(2) 0.050(2) 0.0101(19) -0.0028(18) 0.0035(19)
  C15 0.072(3) 0.063(3) 0.047(2) 0.019(2) -0.002(2) 0.006(2)
  C16 0.083(3) 0.049(2) 0.051(2) 0.007(2) 0.017(2) 0.0068(18)
  C17 0.054(2) 0.061(2) 0.054(2) 0.000(2) 0.0083(19) 0.000(2)
  C18 0.043(2) 0.056(2) 0.044(2) 0.0067(17) -0.0003(16) 0.0043(17)
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
  Se1 C1 . 1.926(4) y
  Se1 C7 . 1.929(4) y
  Se1 C13 . 1.944(4) y
  Se1 I1 . 3.7220(10)
  y
  Se1 I1 3_666 4.1530(10)
  y
  C1 C2 . 1.388(5) ?
  C1 C6 . 1.388(5) ?
  C2 C3 . 1.388(5) ?
  C3 C4 . 1.371(6) ?
  C4 C5 . 1.372(6) ?
  C5 C6 . 1.387(6) ?
  C7 C12 . 1.370(6) ?
  C7 C8 . 1.382(5) ?
  C8 C9 . 1.385(6) ?
  C9 C10 . 1.363(7) ?
  C10 C11 . 1.364(7) ?
  C11 C12 . 1.401(6) ?
  C13 C18 . 1.383(6) ?
  C13 C14 . 1.387(5) ?
  C14 C15 . 1.389(6) ?
  C15 C16 . 1.371(7) ?
  C16 C17 . 1.382(7) ?
  C17 C18 . 1.378(6) ?