#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006873.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_2006873
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_publ_section_title
;
Bis(2-methylbenzyl cyanide) Tetracyanobenzene
;
loop_
_publ_author_name
  'Hosomi, Hiroyuki'
  'Ohba, Shigeru'
  'Ito, Yoshikatsu'
  'Nakabayashi, Hironari'
_chemical_formula_moiety  '2(C9 H9 N1), C10 H2 N4'
_chemical_formula_sum  'C28 H20 N6'
_chemical_formula_weight  440.51
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
_cell_length_a  8.3870(10)
_cell_length_b  10.7800(10)
_cell_length_c  7.2060(10)
_cell_angle_alpha  103.400(10)
_cell_angle_beta  109.240(10)
_cell_angle_gamma  79.120(10)
_cell_volume  593.90(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.232
_refine_ls_R_factor_obs  .057
_refine_ls_wR_factor_obs  .063
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_occupancy
  N1  .37200(10)
  .44240(10)
  .2511(2)  .0783(5) Uij 1.000
  N2  .06700(10)
  .68820(10)
  1.0567(2)  .0895(6) Uij 1.000
  N3  .7292(2)  .17130(10)
  .2436(2)  .1066(7) Uij 1.000
  C4  .13030(10)
  .47990(10)
  .4138(2)  .0509(4) Uij 1.000
  C5  .1553(2)  .54610(10)
  .6082(2)  .0550(5) Uij 1.000
  C6  .02500(10)
  .56680(10)
  .6943(2)  .0533(4) Uij 1.000
  C7  .26580(10)
  .45930(10)
  .3228(2)  .0586(5) Uij 1.000
  C8  .05010(10)
  .63530(10)
  .8971(2)  .0630(5) Uij 1.000
  C9  .39850(10)
  .14920(10)
  .4285(2)  .0498(4) Uij 1.000
  C10  .4959(2)  .22680(10)
  .5912(2)  .0586(5) Uij 1.000
  C11  .4415(2)  .27700(10)
  .7580(2)  .0688(6) Uij 1.000
  C12  .2895(2)  .25060(10)
  .7612(2)  .0731(6) Uij 1.000
  C13  .1918(2)  .17350(10)
  .6000(2)  .0695(6) Uij 1.000
  C14  .24460(10)
  .12030(10)
  .4309(2)  .0567(5) Uij 1.000
  C15  .4559(2)  .09360(10)
  .2430(2)  .0633(6) Uij 1.000
  C16  .6101(2)  .13740(10)
  .2457(2)  .0714(6) Uij 1.000
  C17  .1373(2)  .0347(2)  .2583(3)  .0841(8) Uij 1.000
  H5  .2590(10)
  .5781(9)  .6770(10)
  .049(3) Uiso 1.000
  H10  .6020(10)
  .2490(10)
  .5920(10)
  .063(3) Uiso 1.000
  H11  .512(2)  .3290(10)
  .870(2)  .085(4) Uiso 1.000
  H12  .246(2)  .2840(10)
  .876(2)  .106(5) Uiso 1.000
  H13  .0900(10)
  .1550(10)
  .601(2)  .076(4) Uiso 1.000
  H15A  .4770(10)
  .0020(10)
  .223(2)  .069(3) Uiso 1.000
  H15B  .3610(10)
  .1150(10)
  .121(2)  .083(4) Uiso 1.000
  H17A  .196(2)  -.048(2)  .222(2)  .125(6) Uiso 1.000
  H17B  .107(2)  .0710(10)
  .135(2)  .126(6) Uiso 1.000
  H17C  .034(2)  .0260(10)
  .279(2)  .121(6) Uiso 1.000
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  .0765(7)  .0836(8)  .0750(7) -.0089(6)  .0383(6)  .0070(6)
  N2  .0983(9)  .0977(8)  .0621(7) -.0235(7)  .0334(6) -.0087(6)
  N3  .1010(9)  .0951(9)  .1321(11) -.0095(7)  .0715(9)  .0128(8)
  C4  .0555(7)  .0450(6)  .0526(6) -.0028(5)  .0229(5)  .0091(5)
  C5  .0557(8)  .0540(6)  .0521(7) -.0104(6)  .0169(6)  .0048(5)
  C6  .0625(7)  .0459(6)  .0479(6) -.0034(5)  .0197(6)  .0059(5)
  C7  .0624(7)  .0565(7)  .0545(7) -.0076(6)  .0212(6)  .0066(5)
  C8  .0646(8)  .0643(7)  .0561(7) -.0119(6)  .0234(6)  .0021(6)
  C9  .0558(7)  .0463(6)  .0461(6) -.0027(5)  .0160(5)  .0103(5)
  C10  .0615(8)  .0570(7)  .0560(7) -.0106(6)  .0158(6)  .0104(6)
  C11  .0850(10)
  .0630(10)
  .0490(10)
  -.0090(10)
  .0130(10)
  .0040(10)
  C12  .0930(10)
  .0660(10)
  .0600(10)
  .0050(10)
  .0360(10)
  .0140(10)
  C13  .0622(8)  .0674(8)  .0869(10)  .0011(7)  .0358(8)  .0229(7)
  C14  .0531(7)  .0537(7)  .0596(7) -.0022(5)  .0129(6)  .0125(6)
  C15  .0737(9)  .0595(8)  .0538(7) -.0057(7)  .0234(6)  .0077(6)
  C16  .0814(9)  .0621(8)  .0702(8)  .0003(7)  .0393(8)  .0086(6)
  C17  .0620(10)
  .0830(10)
  .0920(10)
  -.0170(10)
  .0120(10)
  .0000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C7 . . 1.137(2) yes
  N2 C8 . . 1.134(2) yes
  N3 C16 . . 1.132(2) yes
  C4 C5 . . 1.384(2) yes
  C4 C6 . 2_566 1.398(2) yes
  C4 C7 . . 1.449(2) yes
  C5 C6 . . 1.386(2) yes
  C6 C8 . . 1.443(2) yes
  C9 C10 . . 1.383(2) no
  C9 C14 . . 1.390(2) no
  C9 C15 . . 1.524(2) yes
  C10 C11 . . 1.383(2) no
  C11 C12 . . 1.366(2) no
  C12 C13 . . 1.376(2) no
  C13 C14 . . 1.395(2) no
  C14 C17 . . 1.501(2) no
  C15 C16 . . 1.451(2) yes
  C5 H5 . .  .931(10) no
  C10 H10 . .  .965(10) no
  C11 H11 . .  .957(13) no
  C12 H12 . .  .977(14) no
  C13 H13 . .  .918(11) no
  C15 H15A . .  .952(12) no
  C15 H15B . . 1.011(12) no
  C17 H17A . .  .954(16) no
  C17 H17B . .  .988(16) no
  C17 H17C . .  .955(15) no