#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202525.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_2202525
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1856
_journal_page_last  o1857
_publ_section_title
;
N-(4-Butylphenyl)salicylaldimine at 160 K
;
loop_
_publ_author_name
  'Thamotharan, S.'
  'Parthasarathi, V.'
  'Anitha, S.M.'
  'Prasad, Archana'
  'Rao, T.R.'
  'Linden, Anthony'
_chemical_formula_moiety  'C17 H19 N O'
_chemical_formula_sum  'C17 H19 N O'
_chemical_formula_iupac  'C17 H19 N O'
_chemical_formula_weight  253.33
_chemical_melting_point  311
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_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+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  5.58480(10)
_cell_length_b  8.0987(2)
_cell_length_c  31.2943(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1415.43(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.189
_diffrn_ambient_temperature  160(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 0.6563(3) 0.1739(2) 0.81104(5) 0.0374(4) Uani d . 1 . . C
  C2 0.4466(3) 0.0781(2) 0.81200(6) 0.0406(5) Uani d . 1 . . C
  O2 0.3714(3) -0.00536(17) 0.77711(4) 0.0523(4) Uani d D 1 . . O
  H2 0.469(4) 0.014(3) 0.7547(6) 0.076(7) Uiso d D 1 . . H
  C3 0.3120(4) 0.0683(2) 0.84937(6) 0.0457(5) Uani d . 1 . . C
  H3 0.1698 0.0040 0.8500 0.055 Uiso calc R 1 . . H
  C4 0.3849(4) 0.1519(2) 0.88543(6) 0.0471(5) Uani d . 1 . . C
  H4 0.2928 0.1440 0.9109 0.057 Uiso calc R 1 . . H
  C5 0.5914(4) 0.2474(3) 0.88508(6) 0.0469(5) Uani d . 1 . . C
  H5 0.6404 0.3048 0.9101 0.056 Uiso calc R 1 . . H
  C6 0.7244(4) 0.2581(2) 0.84803(5) 0.0438(5) Uani d . 1 . . C
  H6 0.8651 0.3240 0.8477 0.053 Uiso calc R 1 . . H
  C7 0.7988(3) 0.1899(2) 0.77251(5) 0.0388(4) Uani d . 1 . . C
  H7 0.9331 0.2619 0.7725 0.047 Uiso calc R 1 . . H
  N8 0.7479(3) 0.10898(19) 0.73838(5) 0.0396(4) Uani d . 1 . . N
  C9 0.8772(3) 0.1325(2) 0.69986(6) 0.0380(4) Uani d . 1 . . C
  C10 1.0970(3) 0.2135(2) 0.69660(6) 0.0428(5) Uani d . 1 . . C
  H10 1.1744 0.2535 0.7216 0.051 Uiso calc R 1 . . H
  C11 1.2021(4) 0.2354(2) 0.65683(5) 0.0441(5) Uani d . 1 . . C
  H11 1.3516 0.2908 0.6550 0.053 Uiso calc R 1 . . H
  C12 1.0947(3) 0.1785(2) 0.61965(6) 0.0421(5) Uani d . 1 . . C
  C13 0.8793(3) 0.0942(2) 0.62330(6) 0.0450(5) Uani d . 1 . . C
  H13 0.8037 0.0521 0.5984 0.054 Uiso calc R 1 . . H
  C14 0.7727(3) 0.0707(2) 0.66295(6) 0.0421(5) Uani d . 1 . . C
  H14 0.6263 0.0115 0.6648 0.050 Uiso calc R 1 . . H
  C15 1.2052(4) 0.2143(2) 0.57678(5) 0.0501(5) Uani d . 1 . . C
  H151 1.1660 0.1235 0.5568 0.060 Uiso calc R 1 . . H
  H152 1.3815 0.2189 0.5798 0.060 Uiso calc R 1 . . H
  C16 1.1156(4) 0.3775(2) 0.55820(5) 0.0471(5) Uani d . 1 . . C
  H161 0.9408 0.3691 0.5534 0.057 Uiso calc R 1 . . H
  H162 1.1426 0.4661 0.5795 0.057 Uiso calc R 1 . . H
  C17 1.2355(4) 0.4261(3) 0.51658(6) 0.0597(6) Uani d . 1 . . C
  H171 1.2162 0.3354 0.4956 0.072 Uiso calc R 1 . . H
  H172 1.4090 0.4416 0.5216 0.072 Uiso calc R 1 . . H
  C18 1.1318(6) 0.5838(3) 0.49793(6) 0.0752(8) Uani d . 1 . . C
  H181 0.9611 0.5679 0.4920 0.113 Uiso calc R 1 . . H
  H182 1.2156 0.6109 0.4713 0.113 Uiso calc R 1 . . H
  H183 1.1520 0.6742 0.5184 0.113 Uiso calc R 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
  C1 0.0371(10) 0.0351(9) 0.0402(9) 0.0019(9) -0.0015(8) 0.0040(8)
  C2 0.0400(11) 0.0384(10) 0.0433(10) -0.0014(9) -0.0012(9) 0.0007(9)
  O2 0.0503(9) 0.0572(9) 0.0494(9) -0.0155(8) 0.0031(7) -0.0073(7)
  C3 0.0407(10) 0.0449(11) 0.0516(11) -0.0029(10) 0.0044(9) 0.0034(9)
  C4 0.0501(12) 0.0457(11) 0.0456(11) 0.0054(11) 0.0086(10) 0.0049(9)
  C5 0.0508(12) 0.0485(11) 0.0415(10) 0.0014(11) -0.0043(9) -0.0009(9)
  C6 0.0420(11) 0.0423(10) 0.0472(10) -0.0017(10) -0.0021(9) 0.0031(8)
  C7 0.0358(10) 0.0347(9) 0.0458(10) -0.0001(9) -0.0011(8) 0.0026(8)
  N8 0.0381(9) 0.0380(8) 0.0426(8) 0.0002(8) 0.0009(7) 0.0010(7)
  C9 0.0369(10) 0.0334(9) 0.0436(9) 0.0038(9) 0.0006(8) -0.0001(8)
  C10 0.0382(11) 0.0440(10) 0.0461(10) -0.0028(10) -0.0024(8) -0.0022(9)
  C11 0.0377(10) 0.0443(11) 0.0502(10) -0.0012(10) 0.0031(9) 0.0008(9)
  C12 0.0404(10) 0.0412(10) 0.0446(10) 0.0102(10) 0.0028(9) -0.0013(8)
  C13 0.0399(11) 0.0511(12) 0.0438(10) 0.0046(11) -0.0038(9) -0.0055(9)
  C14 0.0347(10) 0.0431(11) 0.0484(10) -0.0006(10) -0.0015(8) -0.0045(9)
  C15 0.0474(12) 0.0573(12) 0.0457(10) 0.0098(11) 0.0066(9) -0.0012(9)
  C16 0.0503(12) 0.0483(11) 0.0428(10) 0.0017(11) 0.0031(9) -0.0030(8)
  C17 0.0684(16) 0.0656(14) 0.0452(11) -0.0037(14) 0.0036(10) 0.0028(10)
  C18 0.110(2) 0.0649(15) 0.0507(13) -0.0112(17) -0.0040(13) 0.0087(11)
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 C6 . 1.396(2) ?
  C1 C2 . 1.405(2) ?
  C1 C7 . 1.451(2) ?
  C2 O2 . 1.351(2) ?
  C2 C3 . 1.393(2) ?
  O2 H2 . 0.903(16) ?
  C3 C4 . 1.377(3) ?
  C3 H3 . 0.95 ?
  C4 C5 . 1.389(3) ?
  C4 H4 . 0.95 ?
  C5 C6 . 1.380(3) ?
  C5 H5 . 0.95 ?
  C6 H6 . 0.95 ?
  C7 N8 . 1.285(2) ?
  C7 H7 . 0.95 ?
  N8 C9 . 1.418(2) ?
  C9 C14 . 1.387(2) ?
  C9 C10 . 1.395(3) ?
  C10 C11 . 1.387(2) ?
  C10 H10 . 0.95 ?
  C11 C12 . 1.388(2) ?
  C11 H11 . 0.95 ?
  C12 C13 . 1.388(3) ?
  C12 C15 . 1.505(2) ?
  C13 C14 . 1.389(2) ?
  C13 H13 . 0.95 ?
  C14 H14 . 0.95 ?
  C15 C16 . 1.528(3) ?
  C15 H151 . 0.99 ?
  C15 H152 . 0.99 ?
  C16 C17 . 1.517(2) ?
  C16 H161 . 0.99 ?
  C16 H162 . 0.99 ?
  C17 C18 . 1.519(3) ?
  C17 H171 . 0.99 ?
  C17 H172 . 0.99 ?
  C18 H181 . 0.98 ?
  C18 H182 . 0.98 ?
  C18 H183 . 0.98 ?