#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010617.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_2010617
loop_
_publ_author_name
'Brisse, Fran\,cois'
'Atfani, Mohamed'
'Bergeron, Jean-Yves'
'B\'elanger-Gari\'epy, Francine'
'Armand, Michel'
_publ_section_title
;
N,N'-Dimethyl-1,4-dithiine-1,2:4,5-tetracarboximide  and
N,N'-dimethyl-1,4-diselenine-1,2:4,5-tetracarboximide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              190
_journal_page_last               192
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H6 N2 O4 Se2'
_chemical_formula_sum            'C10 H6 N2 O4 Se2'
_chemical_formula_weight         376.088
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.173(2)
_cell_length_b                   5.3020(10)
_cell_length_c                   12.239(4)
_cell_measurement_temperature    293(2)
_cell_volume                     594.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.103
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2010617
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'
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_group
_atom_site_type_symbol
Se1 .14205(3) .25110(6) -.04102(2) .04304(17) Uani d . 1 . Se
O5 -.1828(2) -.5080(5) -.19372(18) .0546(6) Uani d . 1 . O
O3 .1372(3) .0906(5) -.29443(18) .0582(7) Uani d . 1 . O
N4 -.0211(3) -.2422(5) -.2730(2) .0454(7) Uani d . 1 . N
C2 .0392(3) -.0056(6) -.1197(2) .0363(6) Uani d . 1 . C
C3 .0620(3) -.0376(6) -.2394(2) .0434(7) Uani d . 1 . C
C4 -.0408(4) -.3325(9) -.3851(3) .0636(10) Uani d . 1 . C
C5 -.0991(3) -.3340(7) -.1899(2) .0426(7) Uani d . 1 . C
C6 -.0568(3) -.1750(6) -.0909(2) .0366(6) Uani d . 1 . C
H4A -.1340 -.4141 -.3959 .095 Uiso calc R 1 . H
H4B .0353 -.4504 -.3989 .095 Uiso calc R 1 . H
H4C -.0366 -.1925 -.4346 .095 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 .0425(2) .0439(2) .0433(2) -.00626(14) .00761(14) -.00293(15)
O3 .0621(14) .0688(18) .0456(12) -.0086(13) .0188(10) -.0044(12)
O5 .0519(13) .0546(15) .0567(13) -.0129(11) -.0003(10) -.0100(11)
N4 .0427(14) .0569(18) .0371(13) -.0028(12) .0051(10) -.0152(12)
C2 .0374(14) .0377(15) .0340(14) .0047(13) .0026(10) -.0027(12)
C3 .0399(15) .051(2) .0396(15) .0057(14) .0079(12) -.0044(14)
C4 .059(2) .092(3) .0406(17) -.004(2) .0065(15) -.0248(19)
C5 .0384(15) .0466(17) .0419(16) .0044(14) -.0044(12) -.0096(14)
C6 .0369(14) .0382(16) .0346(14) .0019(12) .0018(11) -.0043(12)
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 C2 . 1.882(3) y
Se1 C6 3 1.885(3) y
O3 C3 . 1.205(4) y
O5 C5 . 1.200(4) y
C2 C3 . 1.503(4) y
C2 C6 . 1.322(4) y
C6 Se1 3 1.885(3) ?
C5 C6 . 1.506(4) y
C3 N4 . 1.374(4) y
C5 N4 . 1.369(4) y
N4 C4 . 1.454(4) y
C4 H4A . .9600 ?
C4 H4B . .9600 ?
C4 H4C . .9600 ?