#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011502.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_2011502
loop_
_publ_author_name
'Peng, Yun Shan'
'Xu, Han Sheng'
'Naumov, Pance'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Abdul Razak, Ibrahim'
'Ng, Seik Weng'
_publ_section_title
;
 N-Propionyl-1,2-benzoselenazol-3(2H)-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1386
_journal_page_last               1388
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H9 N O2 Se'
_chemical_formula_sum            'C10 H9 N O2 Se'
_chemical_formula_weight         254.14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.5420(10)
_cell_angle_beta                 75.8960(10)
_cell_angle_gamma                71.2490(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8865(2)
_cell_length_b                   8.0840(2)
_cell_length_c                   9.83480(10)
_cell_measurement_temperature    298(2)
_cell_volume                     483.08(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.747
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Se1 .71858(6) .35014(5) .37328(4) .0372(2) Uani d . 1 . . Se
O1 .1466(5) .2878(5) .4777(4) .0480(10) Uani d . 1 . . O
O2 .5067(6) .5882(5) .1428(4) .0510(10) Uani d . 1 . . O
N1 .4425(5) .3842(5) .3552(4) .0340(10) Uani d . 1 . . N
C1 .6607(7) .1820(5) .5546(5) .0350(10) Uani d . 1 . . C
C2 .8010(7) .0775(7) .6527(5) .0430(10) Uani d . 1 . . C
C3 .7294(9) -.0372(7) .7807(6) .0510(10) Uani d . 1 . . C
C4 .5257(9) -.0502(7) .8140(5) .0500(10) Uani d . 1 . . C
C5 .3881(8) .0520(6) .7160(5) .0410(10) Uani d . 1 . . C
C6 .4582(6) .1680(5) .5852(4) .0330(10) Uani d . 1 . . C
C7 .3260(6) .2812(5) .4719(5) .0340(10) Uani d . 1 . . C
C8 .3784(7) .5149(6) .2277(5) .0380(10) Uani d . 1 . . C
C9 .1588(8) .5529(7) .2065(5) .0480(10) Uani d . 1 . . C
C10 .1060(10) .6990(10) .0659(6) .070(2) Uani d . 1 . . C
H2 .9374 .0853 .6322 .064 Uiso calc R 1 . . H
H3 .8204 -.1083 .8469 .076 Uiso calc R 1 . . H
H4 .4818 -.1274 .9021 .074 Uiso calc R 1 . . H
H5 .2519 .0437 .7370 .061 Uiso calc R 1 . . H
H9a .0666 .5912 .2885 .072 Uiso calc R 1 . . H
H9b .1348 .4413 .2058 .072 Uiso calc R 1 . . H
H10a -.0367 .7169 .0584 .105 Uiso calc R 1 . . H
H10b .1939 .6604 -.0160 .105 Uiso calc R 1 . . H
H10c .1257 .8103 .0668 .105 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
Se1 .0281(3) .0389(3) .0386(3) -.0124(2) -.0013(2) -.0023(2)
O1 .031(2) .055(2) .049(2) -.0190(10) -.0080(10) .004(2)
O2 .042(2) .054(2) .044(2) -.016(2) -.001(2) .005(2)
N1 .023(2) .042(2) .033(2) -.0090(10) -.0060(10) -.0030(10)
C1 .032(2) .031(2) .037(2) -.010(2) -.005(2) -.004(2)
C2 .034(2) .047(2) .046(3) -.015(2) -.014(2) -.002(2)
C3 .057(3) .046(2) .044(3) -.010(2) -.022(2) .001(2)
C4 .058(3) .046(3) .038(3) -.019(2) -.009(2) .004(2)
C5 .037(2) .042(2) .040(2) -.018(2) -.002(2) -.004(2)
C6 .029(2) .032(2) .035(2) -.009(2) -.004(2) -.006(2)
C7 .028(2) .033(2) .035(2) -.010(2) -.002(2) -.004(2)
C8 .037(2) .038(2) .031(2) -.008(2) -.003(2) -.004(2)
C9 .037(3) .053(3) .042(3) -.005(2) -.010(2) -.002(2)
C10 .054(4) .086(5) .046(3) .000(3) -.017(3) .001(3)
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 N1 . 1.876(3) no
Se1 C1 . 1.890(4) no
O1 C7 . 1.207(5) no
O2 C8 . 1.215(6) no
N1 C8 . 1.404(5) no
N1 C7 . 1.414(5) no
C1 C6 . 1.387(6) no
C1 C2 . 1.402(6) no
C2 C3 . 1.379(7) no
C3 C4 . 1.391(8) no
C4 C5 . 1.386(7) no
C5 C6 . 1.397(6) no
C6 C7 . 1.479(6) no
C8 C9 . 1.496(6) no
C9 C10 . 1.523(7) no
C2 H2 . .9300 no
C3 H3 . .9300 no
C4 H4 . .9300 no
C5 H5 . .9300 no
C9 H9a . .9700 no
C9 H9b . .9700 no
C10 H10a . .9600 no
C10 H10b . .9600 no
C10 H10c . .9600 no