#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200909.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_2200909
loop_
_publ_author_name
'Dupont, L\'eon'
'Messali, Mouslim'
'Christiaens, L\'eon'
_publ_section_title
;
o-Methylselenobenzoyl cyanide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o341
_journal_page_last               o342
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H7 N1 O1 Se1'
_chemical_formula_moiety         'C9 H7 N1 O1 Se1'
_chemical_formula_structural     'C9 H7 N1 O1 Se1'
_chemical_formula_sum            'C9 H7 N O Se'
_chemical_formula_weight         224.12
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2bc 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.8433(19)
_cell_length_b                   15.585(9)
_cell_length_c                   16.6460(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1775.4(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.677
_[local]_cod_chemical_formula_sum_orig 'C9 H7 N1 O1 Se1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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 .0000 .09438(4) .45132(3) .0814(4) Uani d S 1 . . Se
O1 .0000 .1952(2) .5863(2) .0840(11) Uani d S 1 . . O
N1 .0000 .3958(3) .6510(3) .0974(16) Uani d S 1 . . N
C1 .0000 .2081(3) .4125(3) .0691(12) Uani d S 1 . . C
C2 .0000 .2265(4) .3304(3) .0767(14) Uani d S 1 . . C
H2 .0000 .1816 .2936 .092 Uiso calc SR 1 . . H
C3 .0000 .3098(4) .3028(3) .0869(17) Uani d S 1 . . C
H3 .0000 .3205 .2479 .104 Uiso calc SR 1 . . H
C4 .0000 .3766(4) .3554(4) .0887(16) Uani d S 1 . . C
H4 .0000 .4327 .3361 .106 Uiso calc SR 1 . . H
C5 .0000 .3620(4) .4361(3) .0808(15) Uani d S 1 . . C
H5 .0000 .4082 .4714 .097 Uiso calc SR 1 . . H
C6 .0000 .2779(3) .4665(3) .0700(13) Uani d S 1 . . C
C7 .0000 .0321(4) .3510(3) .0968(19) Uani d S 1 . . C
H7A .0000 -.0284 .3617 .145 Uiso calc SR 1 . . H
H7B .1145 .0469 .3207 .145 Uiso calc PR .50 . . H
H7C -.1145 .0469 .3207 .145 Uiso calc PR .50 . . H
C8 .0000 .2641(4) .5529(3) .0748(14) Uani d S 1 . . C
C9 .0000 .3414(4) .6056(3) .0804(14) Uani d S 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
Se1 .1192(6) .0709(5) .0542(4) .000 .000 .0010(2)
O1 .111(3) .084(2) .0572(19) .000 .000 .0011(17)
N1 .134(5) .093(3) .066(3) .000 .000 -.014(2)
C1 .081(3) .072(3) .055(2) .000 .000 .003(2)
C2 .100(4) .078(3) .052(2) .000 .000 .000(2)
C3 .119(5) .087(3) .054(3) .000 .000 .007(2)
C4 .113(5) .082(3) .071(3) .000 .000 .009(3)
C5 .109(4) .067(3) .066(3) .000 .000 .002(2)
C6 .081(3) .074(3) .055(3) .000 .000 .000(2)
C7 .150(6) .079(3) .062(3) .000 .000 -.007(3)
C8 .092(4) .080(4) .052(2) .000 .000 -.005(2)
C9 .097(4) .089(3) .056(2) .000 .000 -.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 C1 . 1.887(5) yes
Se1 C7 . 1.932(5) yes
O1 C8 . 1.210(7) yes
N1 C9 . 1.135(7) yes
C1 C2 . 1.398(6) no
C1 C6 . 1.410(7) no
C2 C3 . 1.377(8) no
C2 H2 . .9300 no
C3 C4 . 1.360(8) no
C3 H3 . .9300 no
C4 C5 . 1.362(7) no
C4 H4 . .9300 no
C5 C6 . 1.405(8) no
C5 H5 . .9300 no
C6 C8 . 1.454(5) yes
C7 H7A . .9600 no
C7 H7B . .9600 no
C7 H7C . .9600 no
C8 C9 . 1.491(8) no