#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011402.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_2011402
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1277
_journal_page_last  1279
_publ_section_title
;
A synchrotron diffraction study of two polymorphic
forms of 2,5-bis[2-(4-methoxyphenyl)ethenyl]pyrazine
;
_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
  'Scaccianoce, Laura'
  'Feeder, Neil'
  'Teat, Simon J.'
  'Marseglia, Elisabeth A.'
  'Grimsdale, Andrew C.'
  'Holmes, Andrew B.'
_chemical_name_common  '2,5-bis[2-(4-methoxyphenyl)ethenyl]pyrazine'
_chemical_formula_moiety  'C22 H20 N2 O2'
_chemical_formula_sum  'C22 H20 N2 O2'
_chemical_formula_weight  344.40
_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  32.339(6)
_cell_length_b  5.7320(10)
_cell_length_c  9.411(2)
_cell_angle_alpha  90.00
_cell_angle_beta  102.815(4)
_cell_angle_gamma  90.00
_cell_volume  1701.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.345
_diffrn_ambient_temperature  150(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  .28826(3)  .21068(16)  .67400(9)  .0250(2) Uani d . 1 . . O
  N1  .51819(3)  .71235(17) 1.55555(11)  .0191(2) Uani d . 1 . . N
  C1  .32231(4)  .2230(2)  .78949(12)  .0181(2) Uani d . 1 . . C
  C2  .35269(4)  .0489(2)  .82793(13)  .0195(3) Uani d . 1 . . C
  H2  .3512  -.0887  .7708  .023 Uiso calc R 1 . . H
  C3  .38526(4)  .07860(19)  .95113(12)  .0187(2) Uani d . 1 . . C
  H3  .4059  -.0411  .9775  .022 Uiso calc R 1 . . H
  C4  .38849(4)  .27970(19) 1.03710(12)  .0168(2) Uani d . 1 . . C
  C5  .35776(4)  .45371(19)  .99423(13)  .0193(2) Uani d . 1 . . C
  H5  .3593  .5928 1.0501  .023 Uiso calc R 1 . . H
  C6  .32530(4)  .4267(2)  .87245(13)  .0207(3) Uani d . 1 . . C
  H6  .3049  .5472  .8450  .025 Uiso calc R 1 . . H
  C7  .42260(4)  .2981(2) 1.16777(12)  .0184(2) Uani d . 1 . . C
  H7  .4380  .1594 1.1992  .022 Uiso calc R 1 . . H
  C8  .43442(4)  .48976(19) 1.24785(12)  .0190(2) Uani d . 1 . . C
  H8  .4200  .6318 1.2177  .023 Uiso calc R 1 . . H
  C9  .46837(4)  .49131(18) 1.37919(12)  .0169(2) Uani d . 1 . . C
  C10  .48702(4)  .70142(19) 1.43708(13)  .0192(2) Uani d . 1 . . C
  H10  .4769  .8429 1.3892  .023 Uiso calc R 1 . . H
  C11  .28306(4)  -.0003(2)  .59144(14)  .0272(3) Uani d . 1 . . C
  H11A  .3084  -.0284  .5530  .041 Uiso calc R 1 . . H
  H11B  .2582  .0134  .5104  .041 Uiso calc R 1 . . H
  H11C  .2790  -.1307  .6542  .041 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
  O1  .0246(5)  .0235(5)  .0227(4)  .0019(3)  -.0037(3)  -.0031(3)
  N1  .0217(5)  .0134(4)  .0209(5)  -.0015(3)  .0022(4)  -.0010(3)
  C1  .0185(5)  .0190(5)  .0163(5)  -.0012(4)  .0025(4)  .0006(4)
  C2  .0199(5)  .0183(5)  .0199(5)  .0002(4)  .0036(4)  -.0032(4)
  C3  .0192(5)  .0153(5)  .0208(5)  .0009(4)  .0029(4)  -.0010(4)
  C4  .0179(5)  .0155(5)  .0171(5)  -.0015(4)  .0039(4)  -.0007(4)
  C5  .0219(6)  .0140(5)  .0214(5)  -.0005(4)  .0035(4)  -.0023(4)
  C6  .0213(6)  .0158(5)  .0237(6)  .0017(4)  .0020(4)  .0007(4)
  C7  .0192(5)  .0169(5)  .0184(5)  -.0004(4)  .0026(4)  .0002(4)
  C8  .0194(5)  .0159(5)  .0204(5)  .0004(4)  .0017(4)  .0003(4)
  C9  .0187(5)  .0136(5)  .0184(5)  -.0004(4)  .0039(4)  -.0016(4)
  C10  .0224(6)  .0127(5)  .0211(5)  .0005(4)  .0021(4)  .0003(4)
  C11  .0265(6)  .0290(7)  .0234(6)  -.0002(5)  -.0007(5)  -.0078(5)
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 . 1.3666(13) No
  O1 C11 . 1.4269(15) No
  N1 C10 . 1.3283(14) No
  N1 C9 5_668 1.3455(14) No
  C1 C2 . 1.3907(16) No
  C1 C6 . 1.3960(16) No
  C2 C3 . 1.3933(16) No
  C2 H2 .  .9500 No
  C3 C4 . 1.3988(15) No
  C3 H3 .  .9500 No
  C4 C5 . 1.4027(16) No
  C4 C7 . 1.4622(15) No
  C5 C6 . 1.3804(16) No
  C5 H5 .  .9500 No
  C6 H6 .  .9500 No
  C7 C8 . 1.3392(16) No
  C7 H7 .  .9500 No
  C8 C9 . 1.4599(15) No
  C8 H8 .  .9500 No
  C9 N1 5_668 1.3455(14) No
  C9 C10 . 1.4018(15) No
  C10 H10 .  .9500 No
  C11 H11A .  .9800 No
  C11 H11B .  .9800 No
  C11 H11C .  .9800 No