#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007329.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_2007329
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  820
_journal_page_last  822
_publ_section_title
;
2-Dicyanomethylene-5,6-dimethyl-1,2-dihydropyridine-3-carbonitrile
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Elgemeie, Galal E. H.'
  'Hanfy, Nadia'
  'Hopf, Henning'
  'Jones*, Peter G.'
_chemical_formula_moiety  'C11 H8 N4'
_chemical_formula_sum  'C11 H8 N4'
_chemical_formula_weight  196.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.712(3)
_cell_length_b  11.579(4)
_cell_length_c  11.416(4)
_cell_angle_alpha  90.00
_cell_angle_beta  106.11(3)
_cell_angle_gamma  90.00
_cell_volume  979.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.331
_diffrn_ambient_temperature  143(2)
_refine_ls_R_factor_obs  .054
_refine_ls_wR_factor_obs  .123
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .7161(3)  .4441(2)  .6188(2)  .0276(6) Uani d . 1 . N
  H1  .1820(4)  .468(3)  .610(3)  .038(8) Uiso d . 1 . H
  N2 1.0035(3)  .3888(3)  .4350(2)  .0466(7) Uani d . 1 . N
  N3  .5559(3)  .1614(3)  .2947(2)  .0473(7) Uani d . 1 . N
  N4  .2811(4)  .1438(3)  .4710(3)  .0519(8) Uani d . 1 . N
  C1  .6292(3)  .3551(2)  .5478(2)  .0247(6) Uani d . 1 . C
  C2  .4654(3)  .3209(2)  .5712(2)  .0271(6) Uani d . 1 . C
  C3  .4035(3)  .3793(2)  .6577(2)  .0291(7) Uani d . 1 . C
  H3  .2915  .3566  .6699  .035 Uiso calc R 1 . H
  C4  .4973(3)  .4693(3)  .7271(2)  .0297(7) Uani d . 1 . C
  C5  .6610(3)  .4993(2)  .7078(2)  .0281(6) Uani d . 1 . C
  C6  .7065(3)  .3070(2)  .4610(2)  .0282(6) Uani d . 1 . C
  C7  .8715(4)  .3506(3)  .4471(2)  .0317(7) Uani d . 1 . C
  C8  .6196(3)  .2249(3)  .3718(3)  .0332(7) Uani d . 1 . C
  C9  .3644(4)  .2232(3)  .5120(3)  .0332(7) Uani d . 1 . C
  C10  .4301(4)  .5282(3)  .8235(3)  .0395(8) Uani d . 1 . C
  H10A  .5053  .5056  .9043  .047 Uiso calc R 1 . H
  H10B  .3048  .5053  .8147  .047 Uiso calc R 1 . H
  H10C  .4362  .6121  .8141  .047 Uiso calc R 1 . H
  C11  .7844(4)  .5885(3)  .7792(3)  .0380(7) Uani d . 1 . C
  H11A  .8921  .5942  .7499  .046 Uiso calc R 1 . H
  H11B  .8199  .5670  .8656  .046 Uiso calc R 1 . H
  H11C  .7224  .6633  .7692  .046 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  .0174(11)  .0362(14)  .0304(12)  .0007(10)  .0086(10)  .0006(11)
  N2  .0346(13)  .0579(18)  .0538(17)  -.0087(13)  .0229(13)  -.0088(14)
  N3  .0350(14)  .0614(19)  .0505(16)  -.0099(14)  .0199(13)  -.0238(15)
  N4  .0470(16)  .059(2)  .0550(17)  -.0192(15)  .0224(14)  -.0132(16)
  C1  .0187(12)  .0295(15)  .0251(13)  .0015(11)  .0048(10)  .0034(12)
  C2  .0219(12)  .0341(16)  .0250(13)  -.0007(12)  .0059(11)  .0026(12)
  C3  .0220(12)  .0404(17)  .0260(14)  .0016(13)  .0087(11)  .0059(13)
  C4  .0273(13)  .0393(17)  .0233(13)  .0043(13)  .0082(11)  .0057(13)
  C5  .0272(14)  .0339(16)  .0235(13)  .0020(12)  .0075(11)  .0019(12)
  C6  .0226(13)  .0334(16)  .0300(14)  .0020(12)  .0095(11)  -.0004(13)
  C7  .0276(14)  .0380(18)  .0318(15)  .0012(13)  .0120(12)  -.0008(13)
  C8  .0242(13)  .0411(18)  .0390(16)  .0009(13)  .0166(12)  -.0023(15)
  C9  .0259(14)  .0434(19)  .0338(15)  -.0011(14)  .0141(12)  .0031(15)
  C10  .0398(16)  .047(2)  .0352(16)  .0022(15)  .0165(14)  -.0011(15)
  C11  .0363(16)  .0432(19)  .0362(16)  -.0060(14)  .0130(13)  -.0071(15)
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 C5 . 1.364(3) y
  N1 C1 . 1.367(3) y
  N2 C7 . 1.154(3) ?
  N3 C8 . 1.147(4) ?
  N4 C9 . 1.144(4) ?
  C1 C6 . 1.405(4) y
  C1 C2 . 1.418(3) y
  C2 C3 . 1.387(4) y
  C2 C9 . 1.432(4) ?
  C3 C4 . 1.385(4) y
  C4 C5 . 1.385(4) y
  C4 C10 . 1.504(4) ?
  C5 C11 . 1.486(4) ?
  C6 C7 . 1.418(4) ?
  C6 C8 . 1.418(4) ?