#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011898.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_2011898
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  439
_journal_page_last  440
_publ_section_title
;
3,3'-Selenobis(propionic acid), C~6~H~10~O~4~Se
;
loop_
_publ_author_name
  'Doudin, Khaled I.'
  'Songstad, Jon'
  'T\"ornroos, Karl W.'
_chemical_formula_moiety  'C6 H10 O4 Se'
_chemical_formula_sum  'C6 H10 O4 Se'
_chemical_formula_weight  225.10
_chemical_melting_point  '148\% C'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  8.5981(3)
_cell_length_b  5.1355(2)
_cell_length_c  18.2159(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  804.33(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  253(2)
_exptl_crystal_density_diffrn  1.859
_diffrn_ambient_temperature  253.0(10)
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
  Se  .0000  .18817(4)  .2500  .02676(8) Uani d S 1 . . Se
  O1  -.07447(15)  .8829(2)  .07928(6)  .0362(3) Uani d . 1 . . O
  O2  .13517(14)  .7398(3)  .01856(7)  .0379(3) Uani d D 1 . . O
  H2  .114(3)  .858(4)  -.0087(12)  .052(6) Uiso d D 1 . . H
  C1  -.06493(16)  .4425(3)  .17578(8)  .0258(3) Uani d . 1 . . C
  H1A  -.1455  .3671  .1452  .039 Uiso calc R 1 . . H
  H1B  -.1079  .5948  .1999  .039 Uiso calc R 1 . . H
  C2  .07177(16)  .5231(3)  .12815(8)  .0282(3) Uani d . 1 . . C
  H2A  .1548  .5846  .1597  .042 Uiso calc R 1 . . H
  H2B  .1099  .3708  .1023  .042 Uiso calc R 1 . . H
  C3  .03509(17)  .7322(3)  .07267(9)  .0247(3) Uani d . 1 . . C
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
  Se  .03895(13)  .02022(10)  .02111(11)  .000  .00105(8)  .000
  O1  .0414(6)  .0361(6)  .0310(6)  .0112(5)  .0049(5)  .0081(5)
  O2  .0415(6)  .0388(6)  .0333(6)  .0074(5)  .0118(5)  .0142(5)
  C1  .0266(6)  .0274(7)  .0234(6)  .0015(6)  -.0004(5)  .0031(5)
  C2  .0265(6)  .0308(7)  .0273(7)  .0005(6)  -.0003(5)  .0075(6)
  C3  .0269(6)  .0254(6)  .0218(6)  -.0026(5)  -.0011(5)  .0002(5)
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
  Se C1 3 1.9610(14) YES
  Se C1 . 1.9610(14) YES
  C1 C2 . 1.518(2) YES
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.508(2) YES
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  O1 C3 . 1.225(2) YES
  O2 C3 . 1.3091(18) YES
  O2 H2 .  .804(19) YES