#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006873.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
loop_
_publ_author_name
'Hosomi, Hiroyuki'
'Ohba, Shigeru'
'Ito, Yoshikatsu'
'Nakabayashi, Hironari'
_publ_section_title
;
Bis(2-methylbenzyl cyanide) Tetracyanobenzene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  53
_journal_year                    1997
_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'
_cell_angle_alpha                103.400(10)
_cell_angle_beta                 109.240(10)
_cell_angle_gamma                79.120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3870(10)
_cell_length_b                   10.7800(10)
_cell_length_c                   7.2060(10)
_cell_measurement_temperature    298
_cell_volume                     593.90(10)
_exptl_crystal_density_diffrn    1.232
_refine_ls_R_factor_obs          .057
_refine_ls_wR_factor_obs         .063
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006873
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
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_
_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) Uani 1.000
N2 .06700(10) .68820(10) 1.0567(2) .0895(6) Uani 1.000
N3 .7292(2) .17130(10) .2436(2) .1066(7) Uani 1.000
C4 .13030(10) .47990(10) .4138(2) .0509(4) Uani 1.000
C5 .1553(2) .54610(10) .6082(2) .0550(5) Uani 1.000
C6 .02500(10) .56680(10) .6943(2) .0533(4) Uani 1.000
C7 .26580(10) .45930(10) .3228(2) .0586(5) Uani 1.000
C8 .05010(10) .63530(10) .8971(2) .0630(5) Uani 1.000
C9 .39850(10) .14920(10) .4285(2) .0498(4) Uani 1.000
C10 .4959(2) .22680(10) .5912(2) .0586(5) Uani 1.000
C11 .4415(2) .27700(10) .7580(2) .0688(6) Uani 1.000
C12 .2895(2) .25060(10) .7612(2) .0731(6) Uani 1.000
C13 .1918(2) .17350(10) .6000(2) .0695(6) Uani 1.000
C14 .24460(10) .12030(10) .4309(2) .0567(5) Uani 1.000
C15 .4559(2) .09360(10) .2430(2) .0633(6) Uani 1.000
C16 .6101(2) .13740(10) .2457(2) .0714(6) Uani 1.000
C17 .1373(2) .0347(2) .2583(3) .0841(8) Uani 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_
_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