#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012861.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_2012861
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o528
_journal_page_last  o532
_publ_section_title
;
2-, 3- and 4-Nitrophenylacetonitrile
;
loop_
_publ_author_name
  'Boitsov, Stepan'
  'Songstad, Jon'
  'T\"ornroos, Karl W.'
_chemical_name_common  '2-nitrophenylacetonitrile'
_chemical_formula_moiety  'C8 H6 N2 O2'
_chemical_formula_sum  'C8 H6 N2 O2'
_chemical_formula_weight  162.15
_chemical_melting_point  .354E-305
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.9689(11)
_cell_length_b  7.6030(8)
_cell_length_c  24.654(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1493.7(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.442
_diffrn_ambient_temperature  123(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
  C1 0.14973(10) -0.03738(11) 0.64198(3) 0.01852(17) Uani d . 1 . . C
  N1 -0.17723(11) 0.17364(12) 0.71155(4) 0.0297(2) Uani d . 1 . . N
  O1 -0.04864(10) 0.17042(10) 0.52866(3) 0.0339(2) Uani d . 1 . . O
  O2 -0.15648(10) -0.01393(15) 0.58578(3) 0.0453(3) Uani d . 1 . . O
  C2 0.13061(10) 0.03658(11) 0.59023(3) 0.01810(17) Uani d . 1 . . C
  N2 -0.03670(10) 0.06786(11) 0.56683(3) 0.02394(18) Uani d . 1 . . N
  C3 0.26637(11) 0.08303(11) 0.55779(3) 0.02081(18) Uani d . 1 . . C
  H3 0.2486 0.1343 0.5231 0.025 Uiso calc R 1 . . H
  C4 0.42832(11) 0.05354(12) 0.57667(4) 0.02339(19) Uani d . 1 . . C
  H4 0.5223 0.0840 0.5549 0.028 Uiso calc R 1 . . H
  C5 0.45176(11) -0.02075(12) 0.62753(4) 0.02378(19) Uani d . 1 . . C
  H5 0.5622 -0.0420 0.6405 0.029 Uiso calc R 1 . . H
  C6 0.31413(11) -0.06426(11) 0.65970(4) 0.02159(19) Uani d . 1 . . C
  H6 0.3327 -0.1135 0.6946 0.026 Uiso calc R 1 . . H
  C7 0.00907(12) -0.08991(12) 0.68009(4) 0.0249(2) Uani d . 1 . . C
  H7A -0.0623 -0.1786 0.6619 0.030 Uiso calc R 1 . . H
  H7B 0.0583 -0.1456 0.7127 0.030 Uiso calc R 1 . . H
  C8 -0.09655(11) 0.05855(12) 0.69712(4) 0.02208(19) 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
  C1 0.0195(4) 0.0169(3) 0.0192(4) 0.0010(3) 0.0022(3) -0.0005(3)
  N1 0.0272(4) 0.0328(4) 0.0292(4) 0.0053(3) 0.0009(3) -0.0028(3)
  O1 0.0368(4) 0.0300(4) 0.0349(4) 0.0065(3) -0.0145(3) 0.0026(3)
  O2 0.0183(4) 0.0843(7) 0.0333(4) -0.0091(4) -0.0007(3) 0.0048(4)
  C2 0.0159(3) 0.0191(4) 0.0193(4) 0.0007(3) -0.0016(3) -0.0016(3)
  N2 0.0187(3) 0.0309(4) 0.0222(4) 0.0034(3) -0.0032(3) -0.0055(3)
  C3 0.0219(4) 0.0206(4) 0.0199(4) -0.0011(3) 0.0017(3) 0.0000(3)
  C4 0.0189(4) 0.0237(4) 0.0276(4) -0.0022(3) 0.0038(3) -0.0023(3)
  C5 0.0184(4) 0.0236(4) 0.0293(4) 0.0018(3) -0.0036(3) -0.0041(3)
  C6 0.0232(4) 0.0216(4) 0.0201(4) 0.0034(3) -0.0025(3) -0.0010(3)
  C7 0.0261(4) 0.0216(4) 0.0269(4) 0.0034(3) 0.0089(3) 0.0048(3)
  C8 0.0211(4) 0.0267(4) 0.0185(4) 0.0000(3) 0.0016(3) 0.0023(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
  C1 C2 . 1.4026(12) yes
  C1 C6 . 1.3961(12) yes
  C1 C7 . 1.5162(12) yes
  N1 C8 . 1.1426(12) yes
  O1 N2 . 1.2258(11) yes
  O2 N2 . 1.2314(12) yes
  C2 C3 . 1.3910(12) yes
  C2 N2 . 1.4720(11) yes
  C3 C4 . 1.3902(13) yes
  C3 H3 . 0.9500 ?
  C4 C5 . 1.3879(13) yes
  C4 H4 . 0.9500 ?
  C5 C6 . 1.3933(13) yes
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.4693(13) yes
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?