data_2200309
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o424
_journal_page_last  o425
_publ_section_title
;
2,6-Bis[1-(phenylimino)ethyl]pyridine
;
loop_
_publ_author_name
  'Ayfer Mentes'
  'John Fawcett'
  'Raymond D. W. Kemmitt'
_chemical_formula_moiety  'C21 H19 N3'
_chemical_formula_sum  'C21 H19 N3'
_chemical_formula_iupac  'C21 H19 N3'
_chemical_formula_weight  313.39
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x, -y, z+1/2'
  '-x, y, z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a  33.805(5)
_cell_length_b  7.1247(9)
_cell_length_c  7.2074(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1735.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  290(2)
_exptl_crystal_density_diffrn  1.199
_diffrn_ambient_temperature  290(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
  N1  .5000  .2468(5)  .3061(6)  .0388(11) Uani d S 1 . . N
  N2  .39677(8)  .2700(5)  .3834(5)  .0508(10) Uani d . 1 . . N
  C1  .5000  .3046(9)  .6858(10)  .0553(15) Uani d S 1 . . C
  H1B  .5000  .3259  .8131  .066 Uiso calc SR 1 . . H
  C2  .46513(10)  .2886(6)  .5903(7)  .0503(10) Uani d . 1 . . C
  H2B  .4411  .2959  .6525  .060 Uiso calc R 1 . . H
  C3  .46603(10)  .2616(5)  .4008(6)  .0402(10) Uani d . 1 . . C
  C4  .42839(9)  .2462(5)  .2923(6)  .0401(9) Uani d . 1 . . C
  C5  .43096(10)  .2059(7)  .0878(7)  .0580(12) Uani d . 1 . . C
  H5A  .4048  .1993  .0365  .087 Uiso calc R 1 . . H
  H5B  .4442  .0883  .0688  .087 Uiso calc R 1 . . H
  H5C  .4455  .3043  .0276  .087 Uiso calc R 1 . . H
  C6  .35871(5)  .2606(4)  .2992(4)  .0458(10) Uani d G 1 . . C
  C7  .33256(6)  .1237(3)  .3611(4)  .0534(11) Uani d G 1 . . C
  H7A  .3407  .0365  .4493  .064 Uiso calc R 1 . . H
  C8  .29426(6)  .1171(3)  .2913(5)  .0587(11) Uani d G 1 . . C
  H8A  .2768  .0255  .3327  .070 Uiso calc R 1 . . H
  C9  .28210(5)  .2474(4)  .1596(5)  .0584(13) Uani d G 1 . . C
  H9A  .2565  .2430  .1129  .070 Uiso calc R 1 . . H
  C10  .30825(7)  .3843(4)  .0977(5)  .0617(12) Uani d G 1 . . C
  H10A  .3001  .4715  .0096  .074 Uiso calc R 1 . . H
  C11  .34655(6)  .3909(3)  .1675(4)  .0573(12) Uani d G 1 . . C
  H11A  .3640  .4826  .1261  .069 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
  N1  .033(2)  .044(2)  .040(3)  .000  .000  -.004(2)
  N2  .0307(17)  .077(2)  .045(2)  .0018(14)  .0002(16)  .002(2)
  C1  .045(3)  .077(4)  .044(3)  .000  .000  -.006(4)
  C2  .036(2)  .069(3)  .046(2)  .0012(18)  .007(2)  -.001(3)
  C3  .032(2)  .041(2)  .048(3)  .0010(14)  .0004(16)  -.0019(19)
  C4  .0324(19)  .043(2)  .045(2)  -.0036(14)  .0004(18)  .0007(19)
  C5  .0362(19)  .084(3)  .054(3)  .0027(19)  -.001(2)  -.023(3)
  C6  .0293(16)  .068(3)  .040(2)  .0031(16)  .0042(17)  -.003(2)
  C7  .0399(18)  .071(3)  .050(2)  .0045(18)  .003(2)  .007(2)
  C8  .0405(19)  .072(3)  .063(3)  -.0063(19)  .004(2)  .000(3)
  C9  .0363(19)  .083(3)  .056(3)  .0059(19)  -.0018(19)  -.013(3)
  C10  .0396(19)  .085(3)  .061(3)  .0098(19)  .000(2)  .013(3)
  C11  .0403(19)  .074(3)  .057(3)  .0000(19)  .004(2)  .018(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
  N1 C3 . 1.340(4) y
  N1 C3 4_655 1.340(4) ?
  N2 C4 . 1.266(4) y
  N2 C6 . 1.424(3) y
  C1 C2 . 1.370(5) ?
  C1 C2 4_655 1.370(5) ?
  C2 C3 . 1.379(7) ?
  C3 C4 . 1.497(5) y
  C4 C5 . 1.504(7) y
  C6 C7 . 1.3900 ?
  C6 C11 . 1.3900 ?
  C7 C8 . 1.3900 ?
  C8 C9 . 1.3900 ?
  C9 C10 . 1.3900 ?
  C10 C11 . 1.3900 ?