#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200139.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_2200139
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o104
_journal_page_last  o105
_publ_section_title
;
(1,3-Benzo[d]dioxol-5-yl)(2-pyridyl)methyl cyanide
;
loop_
_publ_author_name
  'Duthie, Andrew'
  'Scammells, Peter'
  'Katsifis, Andrew'
  'Tiekink, Edward R. T.'
_chemical_formula_moiety  'C14 H10 N2 O2'
_chemical_formula_sum  'C14 H10 N2 O2'
_chemical_formula_weight  238.25
_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  8.851(2)
_cell_length_b  11.435(4)
_cell_length_c  5.8310(10)
_cell_angle_alpha  94.42(2)
_cell_angle_beta  92.79(2)
_cell_angle_gamma  107.65(2)
_cell_volume  559.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.415
_diffrn_ambient_temperature  173
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  .19247(14)  .58173(10)  -.00247(19)  .0375(3) Uani d . 1 . . O
  O3  .13809(14)  .46384(10)  -.35548(18)  .0386(3) Uani d . 1 . . O
  N1'  .19430(14)  .02168(11)  -.2951(2)  .0296(3) Uani d . 1 . . N
  N1''  .57051(15)  .18918(12)  -.4895(2)  .0350(3) Uani d . 1 . . N
  C1  .42803(15)  .17724(11)  -.1053(2)  .0238(3) Uani d . 1 . . C
  H1  .5083  .1830  .0252  .029 Uiso calc R 1 . . H
  C1''  .50785(15)  .18228(12)  -.3225(2)  .0266(3) Uani d . 1 . . C
  C2  .13269(19)  .57686(13)  -.2365(3)  .0343(3) Uani d . 1 . . C
  H2A  .1986  .6481  -.3105  .041 Uiso calc R 1 . . H
  H2B  .0220  .5799  -.2420  .041 Uiso calc R 1 . . H
  C2'  .29507(15)  .05452(11)  -.1064(2)  .0229(3) Uani d . 1 . . C
  C3'  .27971(17)  -.01189(12)  .0840(2)  .0282(3) Uani d . 1 . . C
  H3'  .3547  .0149  .2142  .034 Uiso calc R 1 . . H
  C3A  .22371(16)  .41604(12)  -.2071(2)  .0258(3) Uani d . 1 . . C
  C4  .27607(15)  .31587(12)  -.2512(2)  .0248(3) Uani d . 1 . . C
  H4  .2541  .2687  -.3972  .030 Uiso calc R 1 . . H
  C4'  .15207(18)  -.11859(13)  .0801(3)  .0323(3) Uani d . 1 . . C
  H4'  .1385  -.1670  .2073  .039 Uiso calc R 1 . . H
  C5  .36395(15)  .28657(11)  -.0692(2)  .0226(3) Uani d . 1 . . C
  C5'  .04548(17)  -.15317(12)  -.1110(3)  .0319(3) Uani d . 1 . . C
  H5'  -.0438  -.2252  -.1174  .038 Uiso calc R 1 . . H
  C6'  .07089(17)  -.08098(13)  -.2933(3)  .0328(3) Uani d . 1 . . C
  H6'  -.0032  -.1054  -.4247  .039 Uiso calc R 1 . . H
  C6  .39230(16)  .35490(12)  .1439(2)  .0261(3) Uani d . 1 . . C
  H6  .4504  .3322  .2648  .031 Uiso calc R 1 . . H
  C7  .33715(17)  .45677(13)  .1851(2)  .0284(3) Uani d . 1 . . C
  H7  .3560  .5035  .3313  .034 Uiso calc R 1 . . H
  C7A  .25502(16)  .48561(12)  .0046(2)  .0267(3) Uani d . 1 . . C
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  .0475(7)  .0333(6)  .0375(6)  .0211(5)  .0073(5)  .0013(4)
  O3  .0516(7)  .0420(6)  .0327(6)  .0311(5)  -.0017(5)  .0033(5)
  N1'  .0298(6)  .0271(6)  .0291(6)  .0053(5)  -.0047(5)  .0044(5)
  N1''  .0326(7)  .0406(7)  .0346(7)  .0136(6)  .0054(5)  .0087(5)
  C1  .0228(6)  .0243(6)  .0246(6)  .0074(5)  -.0010(5)  .0048(5)
  C1''  .0234(6)  .0256(6)  .0317(7)  .0089(5)  -.0015(5)  .0052(5)
  C2  .0374(8)  .0318(7)  .0392(8)  .0168(6)  .0094(6)  .0086(6)
  C2'  .0229(6)  .0222(6)  .0254(6)  .0097(5)  .0013(5)  .0029(5)
  C3'  .0316(7)  .0272(7)  .0270(7)  .0105(6)  .0013(5)  .0053(5)
  C3A  .0249(6)  .0274(6)  .0261(6)  .0086(5)  .0026(5)  .0063(5)
  C4  .0252(6)  .0249(6)  .0238(6)  .0071(5)  .0008(5)  .0022(5)
  C4'  .0385(8)  .0285(7)  .0332(7)  .0122(6)  .0100(6)  .0109(6)
  C5  .0201(6)  .0208(6)  .0253(6)  .0031(5)  .0017(5)  .0050(5)
  C5'  .0265(7)  .0227(6)  .0457(9)  .0054(5)  .0079(6)  .0034(6)
  C6'  .0289(7)  .0294(7)  .0370(8)  .0057(6)  -.0043(6)  .0020(6)
  C6  .0249(6)  .0275(6)  .0236(6)  .0038(5)  .0013(5)  .0055(5)
  C7  .0295(7)  .0276(6)  .0249(6)  .0039(5)  .0056(5)  .0002(5)
  C7A  .0254(7)  .0233(6)  .0319(7)  .0067(5)  .0091(5)  .0043(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 C7A . 1.3748(17) ?
  O1 C2 . 1.430(2) ?
  O3 C3A . 1.3720(16) ?
  O3 C2 . 1.4339(18) ?
  N1' C2' . 1.3359(18) ?
  N1' C6' . 1.3404(18) ?
  N1'' C1'' . 1.1403(19) ?
  C1 C1'' . 1.4765(19) ?
  C1 C5 . 1.5264(18) ?
  C1 C2' . 1.5332(18) ?
  C2' C3' . 1.3819(18) ?
  C3' C4' . 1.387(2) ?
  C3A C4 . 1.3717(19) ?
  C3A C7A . 1.384(2) ?
  C4 C5 . 1.4055(18) ?
  C4' C5' . 1.375(2) ?
  C5 C6 . 1.3853(19) ?
  C5' C6' . 1.382(2) ?
  C6 C7 . 1.402(2) ?
  C7 C7A . 1.367(2) ?
_cod_database_code 2200139