#------------------------------------------------------------------------------
#$Date: 2010-04-23 13:58:14 +0300 (Fri, 23 Apr 2010) $
#$Revision: 1124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014349.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_2014349
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o139
_journal_page_last  o141
_publ_section_title
;
Bis[4-(salicylideneamino)phenyl]methane
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Henrik Birkedal'
  'Philip Pattison'
_chemical_name_common
;
Bis[4-(salicylideneamino)phenyl]methane
;
_chemical_formula_moiety  'C27 H22 N2 O2'
_chemical_formula_sum  'C27 H22 N2 O2'
_chemical_formula_iupac  'C27 H22 N2 O2'
_chemical_formula_weight  406.47
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  36.496(7)
_cell_length_b  4.6030(9)
_cell_length_c  12.231(2)
_cell_angle_alpha  90.00
_cell_angle_beta  95.06(3)
_cell_angle_gamma  90.00
_cell_volume  2046.7(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.319
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_type_symbol
_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
  O O1 0.36000(5) -0.0015(4) 1.03239(11) 0.0643(5) Uani d . 1 . .
  H H1 0.3750(8) 0.135(7) 0.988(3) 0.096 Uiso d . 1 . .
  N N1 0.38758(4) 0.2842(3) 0.87619(12) 0.0385(4) Uani d . 1 . .
  C C1 0.36495(5) 0.1510(4) 0.80768(14) 0.0372(4) Uani d . 1 . .
  H H1A 0.3650(6) 0.180(5) 0.7287(17) 0.045 Uiso d . 1 . .
  C C2 0.33803(5) -0.0529(4) 0.84262(14) 0.0364(4) Uani d . 1 . .
  C C3 0.33650(5) -0.1219(4) 0.95443(16) 0.0447(5) Uani d . 1 . .
  C C4 0.31002(7) -0.3174(5) 0.9847(2) 0.0601(6) Uani d . 1 . .
  H H4 0.3103(7) -0.358(6) 1.063(2) 0.072 Uiso d . 1 . .
  C C5 0.28598(6) -0.4440(5) 0.9057(2) 0.0597(6) Uani d . 1 . .
  H H5 0.2688(7) -0.581(6) 0.927(2) 0.072 Uiso d . 1 . .
  C C6 0.28759(6) -0.3830(5) 0.7952(2) 0.0537(6) Uani d . 1 . .
  H H6 0.2706(7) -0.467(5) 0.740(2) 0.064 Uiso d . 1 . .
  C C7 0.31352(5) -0.1893(4) 0.76485(18) 0.0465(5) Uani d . 1 . .
  H H7 0.3147(6) -0.139(5) 0.6886(19) 0.056 Uiso d . 1 . .
  C C8 0.41373(5) 0.4826(4) 0.84031(14) 0.0355(4) Uani d . 1 . .
  C C9 0.44218(6) 0.5668(4) 0.91650(16) 0.0442(5) Uani d . 1 . .
  H H9 0.4426(6) 0.496(5) 0.9895(19) 0.053 Uiso d . 1 . .
  C C10 0.46934(6) 0.7534(4) 0.88853(17) 0.0465(5) Uani d . 1 . .
  H H10 0.4891(7) 0.804(5) 0.939(2) 0.056 Uiso d . 1 . .
  C C11 0.46882(5) 0.8690(4) 0.78316(15) 0.0383(4) Uani d . 1 . .
  C C12 0.43968(5) 0.7934(4) 0.70847(16) 0.0432(5) Uani d . 1 . .
  H H12 0.4371(6) 0.878(5) 0.6330(18) 0.052 Uiso d . 1 . .
  C C13 0.41257(5) 0.6015(4) 0.73512(15) 0.0419(5) Uani d . 1 . .
  H H13 0.3913(6) 0.554(5) 0.6829(18) 0.050 Uiso d . 1 . .
  C C14 0.5000 1.0572(6) 0.7500 0.0459(7) Uani d S 1 . .
  H H14 0.4925(6) 1.191(5) 0.6891(19) 0.055 Uiso d . 1 . .
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 0.0777(11) 0.0796(12) 0.0353(7) -0.0241(9) 0.0028(7) 0.0018(7)
  N1 0.0397(8) 0.0371(8) 0.0394(8) -0.0008(6) 0.0073(7) -0.0002(6)
  C1 0.0401(10) 0.0375(9) 0.0346(9) 0.0005(7) 0.0059(8) -0.0002(7)
  C2 0.0358(9) 0.0343(9) 0.0394(9) 0.0029(7) 0.0058(7) 0.0008(7)
  C3 0.0478(11) 0.0452(10) 0.0421(10) -0.0006(8) 0.0089(9) 0.0007(8)
  C4 0.0685(15) 0.0605(13) 0.0542(13) -0.0081(11) 0.0216(12) 0.0097(10)
  C5 0.0500(12) 0.0500(12) 0.0818(16) -0.0093(10) 0.0211(12) 0.0024(11)
  C6 0.0394(10) 0.0484(11) 0.0722(14) -0.0048(8) -0.0012(10) -0.0033(10)
  C7 0.0450(10) 0.0421(10) 0.0516(11) -0.0009(8) 0.0003(9) 0.0022(8)
  C8 0.0370(9) 0.0323(8) 0.0378(9) 0.0014(6) 0.0063(7) -0.0009(7)
  C9 0.0495(11) 0.0452(10) 0.0376(9) -0.0064(8) 0.0023(8) 0.0002(8)
  C10 0.0472(11) 0.0451(11) 0.0465(10) -0.0080(8) -0.0005(9) -0.0038(8)
  C11 0.0372(9) 0.0266(8) 0.0522(10) 0.0045(6) 0.0111(8) -0.0037(7)
  C12 0.0445(10) 0.0432(10) 0.0426(10) 0.0035(8) 0.0083(8) 0.0069(8)
  C13 0.0391(10) 0.0463(10) 0.0400(10) -0.0025(8) 0.0018(8) 0.0030(8)
  C14 0.0458(15) 0.0280(12) 0.0655(17) 0.000 0.0139(14) 0.000
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 C3 . 1.344(3) yes
  O1 H1 . 1.02(3) yes
  N1 C1 . 1.280(2) yes
  N1 C8 . 1.418(2) yes
  C1 C2 . 1.450(2) yes
  C1 H1A . 0.97(2) ?
  C2 C7 . 1.396(3) ?
  C2 C3 . 1.410(3) yes
  C3 C4 . 1.395(3) ?
  C4 C5 . 1.376(4) ?
  C4 H4 . 0.97(3) ?
  C5 C6 . 1.386(4) ?
  C5 H5 . 0.94(3) ?
  C6 C7 . 1.375(3) ?
  C6 H6 . 0.95(3) ?
  C7 H7 . 0.97(2) ?
  C8 C9 . 1.388(3) ?
  C8 C13 . 1.395(2) ?
  C9 C10 . 1.377(3) ?
  C9 H9 . 0.95(2) ?
  C10 C11 . 1.393(3) ?
  C10 H10 . 0.94(2) ?
  C11 C12 . 1.384(3) ?
  C11 C14 2_656 1.514(2) ?
  C11 C14 . 1.514(2) ?
  C12 C13 . 1.386(3) ?
  C12 H12 . 1.00(2) ?
  C13 H13 . 0.99(2) ?
  C14 H14 . 0.99(2) ?
_cod_database_code 2014349