#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010678.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_2010678
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e69
_journal_page_last  e70
_publ_section_title
;
The 1:1 complex of 4-nitrophenol and 4-methylpyridine
;
loop_
_publ_author_name
  'Jin, Zhi Min'
  'Pan, Yuan Jiang'
  'Xu, Duan Jun'
  'Xu, Yuan Zhi'
_chemical_formula_moiety  'C6 H5 N O3, C6 H7 N'
_chemical_formula_sum  'C12 H12 N2 O3'
_chemical_formula_weight  232.24
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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  7.1990(10)
_cell_length_b  12.8960(10)
_cell_length_c  25.077(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2328.1(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  296(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
  O1  .0088(2)  -.05759(13)  .16674(6)  .0693(5) Uani d . 1 . . O
  O2  .2113(3)  .25521(14)  -.01202(6)  .0914(7) Uani d . 1 . . O
  O3  .3181(3)  .11665(12)  -.04795(6)  .0933(7) Uani d . 1 . . O
  N1  .2415(3)  .16134(17)  -.01114(8)  .0660(6) Uani d . 1 . . N
  N2  .0390(3)  -.26345(13)  .17283(8)  .0635(6) Uani d . 1 . . N
  C1  .0674(3)  -.00810(17)  .12268(9)  .0507(6) Uani d . 1 . . C
  C2  .0415(3)  .09829(16)  .12053(8)  .0532(6) Uani d . 1 . . C
  H2  -.0140  .1324  .1491  .064 Uiso calc R 1 . . H
  C3  .0971(3)  .15370(16)  .07665(8)  .0528(6) Uani d . 1 . . C
  H3  .0772  .2249  .0749  .063 Uiso calc R 1 . . H
  C4  .1827(3)  .10255(16)  .03511(8)  .0478(6) Uani d . 1 . . C
  C5  .2109(3)  -.00320(18)  .03631(8)  .0562(6) Uani d . 1 . . C
  H5  .2691  -.0367  .0080  .067 Uiso calc R 1 . . H
  C6  .1515(3)  -.05842(16)  .08014(8)  .0560(6) Uani d . 1 . . C
  H6  .1678  -.1299  .0812  .067 Uiso calc R 1 . . H
  C7  -.0486(3)  -.3204(2)  .13657(9)  .0671(8) Uani d . 1 . . C
  H7  -.1015  -.2867  .1075  .081 Uiso calc R 1 . . H
  C8  -.0654(3)  -.42668(19)  .13959(9)  .0621(7) Uani d . 1 . . C
  H8  -.1267  -.4629  .1128  .074 Uiso calc R 1 . . H
  C9  .0085(3)  -.47896(16)  .18222(9)  .0520(6) Uani d . 1 . . C
  C10  .0983(3)  -.42021(18)  .22001(8)  .0598(7) Uani d . 1 . . C
  H10  .1496  -.4519  .2499  .072 Uiso calc R 1 . . H
  C11  .1121(4)  -.31479(18)  .21363(9)  .0640(7) Uani d . 1 . . C
  H11  .1763  -.2772  .2393  .077 Uiso calc R 1 . . H
  C12  -.0103(4)  -.59459(15)  .18725(8)  .0826(8) Uani d . 1 . . C
  H12A  .0814  -.6202  .2117  .099 Uiso calc R 1 . . H
  H12B  .0076  -.6261  .1530  .099 Uiso calc R 1 . . H
  H12C  -.1321  -.6113  .2003  .099 Uiso calc R 1 . . H
  H  .020(4)  -.1296(18)  .1665(9)  .109(10) Uiso d . 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
  O1  .0913(13)  .0506(10)  .0661(10)  .0026(11)  .0165(10)  .0085(10)
  O2  .1372(18)  .0547(10)  .0824(12)  -.0053(12)  .0092(12)  .0144(10)
  O3  .1336(18)  .0831(13)  .0632(10)  -.0157(13)  .0272(12)  -.0060(10)
  N1  .0791(17)  .0646(15)  .0542(13)  -.0135(14)  -.0015(12)  -.0033(13)
  N2  .0741(16)  .0534(12)  .0630(12)  .0018(12)  .0046(12)  .0065(12)
  C1  .0505(16)  .0491(14)  .0525(14)  -.0003(13)  -.0029(13)  .0014(13)
  C2  .0544(16)  .0479(15)  .0574(14)  .0045(13)  .0020(14)  -.0047(12)
  C3  .0564(16)  .0424(13)  .0594(14)  .0003(13)  -.0090(14)  -.0015(13)
  C4  .0521(16)  .0475(15)  .0440(13)  -.0051(13)  -.0040(13)  .0025(12)
  C5  .0599(17)  .0556(15)  .0532(15)  .0008(14)  .0027(14)  -.0076(13)
  C6  .0658(17)  .0436(14)  .0587(14)  .0052(14)  -.0009(13)  -.0032(12)
  C7  .068(2)  .0723(19)  .0607(17)  .0070(16)  -.0032(15)  .0158(14)
  C8  .0597(18)  .0634(17)  .0630(16)  -.0056(15)  -.0038(14)  -.0047(13)
  C9  .0471(14)  .0492(14)  .0597(14)  .0021(13)  .0101(13)  .0043(13)
  C10  .0663(18)  .0589(16)  .0541(15)  .0071(15)  .0025(14)  .0088(13)
  C11  .0738(19)  .0614(17)  .0569(16)  -.0022(16)  .0027(15)  -.0059(13)
  C12  .092(2)  .0558(15)  .1002(19)  -.0003(16)  .0133(19)  .0093(14)
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
  O1 C1 . 1.344(2) yes
  O2 N1 . 1.230(2) yes
  O3 N1 . 1.220(2) yes
  N1 C4 . 1.449(2) yes
  N2 C11 . 1.327(2) yes
  N2 C7 . 1.328(2) yes
  C1 C2 . 1.386(2) ?
  C1 C6 . 1.388(2) ?
  C2 C3 . 1.372(2) ?
  C3 C4 . 1.379(2) ?
  C4 C5 . 1.379(3) ?
  C5 C6 . 1.378(3) ?
  C7 C8 . 1.378(3) ?
  C8 C9 . 1.371(3) ?
  C9 C10 . 1.374(3) ?
  C9 C12 . 1.503(2) ?
  C10 C11 . 1.373(2) ?