data_2200909
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o341
_journal_page_last  o342
_publ_section_title
;
o-Methylselenobenzoyl cyanide
;
loop_
_publ_author_name
  "Dupont, L\'eon"
  'Messali, Mouslim'
  "Christiaens, L\'eon"
_chemical_formula_moiety  'C9 H7 N1 O1 Se1'
_chemical_formula_sum  'C9 H7 N1 O1 Se1'
_chemical_formula_structural  'C9 H7 N1 O1 Se1'
_chemical_formula_iupac  'C9 H7 N1 O1 Se1'
_chemical_formula_weight  224.12
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'
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'
_cell_length_a  6.8433(19)
_cell_length_b  15.585(9)
_cell_length_c  16.6460(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1775.4(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.677
_diffrn_ambient_temperature  293(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_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