#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012863.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_2012863
_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  '4-nitrophenylacetonitrile'
_chemical_formula_moiety  'C8 H6 N2 O2'
_chemical_formula_sum  'C8 H6 N2 O2'
_chemical_formula_weight  162.15
_chemical_melting_point  .387E-305
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.1695(7)
_cell_length_b  5.9775(5)
_cell_length_c  15.7260(13)
_cell_angle_alpha  90
_cell_angle_beta  100.695(2)
_cell_angle_gamma  90
_cell_volume  754.61(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.427
_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 0.77027(10) -0.05217(14) -0.08930(5) 0.02110(17) Uani d . 1 . . C
  N1 1.01216(11) -0.47692(16) -0.15817(6) 0.0343(2) Uani d . 1 . . N
  O1 0.66473(11) 0.08971(13) 0.20532(4) 0.0380(2) Uani d . 1 . . O
  O2 0.57552(9) 0.39312(12) 0.13721(5) 0.03289(19) Uani d . 1 . . O
  C2 0.80832(11) -0.17273(14) -0.01202(5) 0.02254(18) Uani d . 1 . . C
  H2 0.8628 -0.3133 -0.0113 0.027 Uiso calc R 1 . . H
  N2 0.64076(9) 0.20685(13) 0.13998(5) 0.02431(17) Uani d . 1 . . N
  C3 0.76712(11) -0.08866(14) 0.06404(5) 0.02252(17) Uani d . 1 . . C
  H3 0.7916 -0.1710 0.1165 0.027 Uiso calc R 1 . . H
  C4 0.68949(10) 0.11821(13) 0.06097(5) 0.01999(17) Uani d . 1 . . C
  C5 0.65350(11) 0.24453(14) -0.01450(5) 0.02310(18) Uani d . 1 . . C
  H5 0.6025 0.3874 -0.0145 0.028 Uiso calc R 1 . . H
  C6 0.69374(11) 0.15734(15) -0.08986(5) 0.02362(18) Uani d . 1 . . C
  H6 0.6691 0.2405 -0.1421 0.028 Uiso calc R 1 . . H
  C7 0.80434(13) -0.14149(18) -0.17468(6) 0.0308(2) Uani d . 1 . . C
  H7A 0.6976 -0.1897 -0.2106 0.037 Uiso calc R 1 . . H
  H7B 0.8494 -0.0186 -0.2057 0.037 Uiso calc R 1 . . H
  C8 0.92138(11) -0.32963(16) -0.16565(5) 0.02575(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 0.0210(3) 0.0249(4) 0.0180(3) 0.0009(3) 0.0051(3) 0.0010(3)
  N1 0.0353(4) 0.0389(5) 0.0298(4) 0.0075(3) 0.0090(3) -0.0020(3)
  O1 0.0571(5) 0.0404(4) 0.0170(3) 0.0133(4) 0.0082(3) 0.0029(3)
  O2 0.0392(4) 0.0312(4) 0.0281(4) 0.0114(3) 0.0058(3) -0.0049(3)
  C2 0.0270(4) 0.0214(4) 0.0194(4) 0.0040(3) 0.0050(3) 0.0016(3)
  N2 0.0255(3) 0.0284(4) 0.0184(3) 0.0027(3) 0.0022(3) -0.0029(3)
  C3 0.0266(4) 0.0228(4) 0.0180(3) 0.0028(3) 0.0037(3) 0.0024(3)
  C4 0.0211(4) 0.0223(4) 0.0163(3) 0.0004(3) 0.0028(3) -0.0013(3)
  C5 0.0262(4) 0.0210(4) 0.0222(4) 0.0035(3) 0.0050(3) 0.0025(3)
  C6 0.0269(4) 0.0253(4) 0.0191(4) 0.0034(3) 0.0054(3) 0.0050(3)
  C7 0.0365(5) 0.0386(5) 0.0185(4) 0.0126(4) 0.0081(3) 0.0021(3)
  C8 0.0259(4) 0.0326(4) 0.0197(4) -0.0003(3) 0.0069(3) -0.0026(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 . 1.3973(11) yes
  C1 C6 . 1.3991(12) yes
  C1 C7 . 1.5179(12) yes
  N1 C8 . 1.1431(13) yes
  O1 N2 . 1.2288(10) yes
  O2 N2 . 1.2317(10) yes
  C2 C3 . 1.3950(11) yes
  C2 H2 . 0.9500 ?
  N2 C4 . 1.4720(11) yes
  C3 C4 . 1.3865(11) yes
  C3 H3 . 0.9500 ?
  C4 C5 . 1.3913(11) yes
  C5 C6 . 1.3887(12) yes
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.4659(13) yes
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?