#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010470.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_2010470
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  298
_journal_page_last  301
_publ_section_title
;
2-Methyl-2H-1,2-benzisoselenazol-3-one
;
loop_
_publ_author_name
  'Piatek, M.'
  'Oleksyn, B.'
  'Sliwinski, J.'
_chemical_formula_sum  'C8 H7 N1 O1 Se1'
_chemical_formula_weight  212.04
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  11.118(2)
_cell_length_b  6.167(3)
_cell_length_c  12.296(2)
_cell_angle_alpha  90.
_cell_angle_beta  107.28(2)
_cell_angle_gamma  90.
_cell_volume  804.95(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.632
_exptl_crystal_density_meas  1.6320(10)
_refine_ls_R_factor_obs  0.033
_refine_ls_wR_factor_obs  0.047
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Se1 .32707(3) .18781(5) .40948(2) .0397(2)
  C1 .2279(2) .4042(4) .3166(2) .0360(7)
  C2 .1714(2) .5833(4) .3513(2) .0435(8)
  C3 .1027(3) .7230(5) .2673(3) .0467(9)
  C4 .0900(3) .6893(4) .1518(3) .0494(10)
  C5 .1462(2) .5114(5) .1198(2) .0444(8)
  C6 .2147(2) .3667(4) .2020(2) .0364(7)
  C7 .2804(2) .1748(4) .1763(2) .0370(8)
  C8 .4220(3) -.1164(5) .2742(3) .0506(10)
  N1 .3431(2) .0708(3) .2732(2) .0393(7)
  O1 .2825(2) .1140(4) .0802(2) .0513(7)
  H1 .128(5)  .445(8)  .022(5)  .080(15)
  H2 .044(6)  .758(10)  .082(6)  .082(14)
  H3 .048(4)  .841(7)  .302(4)  .061(12)
  H4 .182(3)  .589(5)  .427(3)  .041(7)
  H81 .4784(3) -.2040(5) .3479(3) .083(16)
  H82 .4832(3) -.0333(5) .2341(3) .2(4)
  H83 .3628(3) -.2289(5) .2144(3) .092(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Se1 C1 1.885(2) yes
  Se1 N1 1.880(3) yes
  C1 C2 1.398(4) yes
  C1 C6 1.392(4) yes
  C2 C3 1.387(4) yes
  C3 C4 1.400(5) yes
  C4 C5 1.376(4) yes
  C5 C6 1.393(3) yes
  C6 C7 1.473(4) yes
  C7 N1 1.350(3) yes
  C7 O1 1.246(4) yes
  C8 N1 1.448(4) yes
  C2 H4 0.90(4)  no
  C3 H3 1.11(5)  no
  C4 H2 0.96(6)  no
  C5 H1 1.23(6)  no
  C8 H81 1.081(4) no
  C8 H82 1.081(5) no
  C8 H83 1.080(4) no