#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013981.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_2013981
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o418
_journal_page_last  o420
_publ_section_title
;
p-Decylphenyl isocyanide and p-decylbenzonitrile: isomorphous
isonitrile/nitrile isomers
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
loop_
_publ_author_name
  'Britton, Doyle'
  'Sowa Jr, John R.'
  'Mann, Kent R.'
_chemical_formula_moiety  'C17 H25 N'
_chemical_formula_sum  'C17 H25 N'
_chemical_formula_iupac  'C17 H25 N'
_chemical_formula_weight  243.38
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  4.6526(12)
_cell_length_b  7.801(2)
_cell_length_c  20.466(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.500(10)
_cell_angle_gamma  90.00
_cell_volume  742.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.088
_diffrn_ambient_temperature  173(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
  N1 -0.0006(5) 0.2500 1.04131(9) 0.0530(6) Uani d S 1 . . N
  C2 0.1548(5) 0.2500 0.99777(11) 0.0400(6) Uani d S 1 . . C
  C3 0.3533(5) 0.2500 0.94377(9) 0.0339(6) Uani d S 1 . . C
  C4 0.4504(3) 0.4039(2) 0.91927(6) 0.0387(5) Uani d . 1 . . C
  H4A 0.3839 0.5093 0.9368 0.046 Uiso calc R 1 . . H
  C5 0.6463(3) 0.4027(2) 0.86865(6) 0.0381(5) Uani d . 1 . . C
  H5A 0.7144 0.5083 0.8516 0.046 Uiso calc R 1 . . H
  C6 0.7443(4) 0.2500 0.84258(9) 0.0329(6) Uani d S 1 . . C
  C7 0.9381(5) 0.2500 0.78401(8) 0.0390(6) Uani d S 1 . . C
  H7A 1.0630 0.1473 0.7854 0.047 Uiso calc PR 0.50 . . H
  H7B 1.0630 0.3527 0.7854 0.047 Uiso calc PR 0.50 . . H
  C8 0.7625(5) 0.2500 0.72056(8) 0.0368(6) Uani d S 1 . . C
  H8A 0.6370 0.1475 0.7199 0.044 Uiso calc PR 0.50 . . H
  H8B 0.6370 0.3525 0.7199 0.044 Uiso calc PR 0.50 . . H
  C9 0.9458(5) 0.2500 0.65944(9) 0.0351(6) Uani d S 1 . . C
  H9A 1.0712 0.3525 0.6600 0.042 Uiso calc PR 0.50 . . H
  H9B 1.0712 0.1475 0.6600 0.042 Uiso calc PR 0.50 . . H
  C10 0.7683(5) 0.2500 0.59677(9) 0.0375(6) Uani d S 1 . . C
  H10A 0.6428 0.1475 0.5964 0.045 Uiso calc PR 0.50 . . H
  H10B 0.6428 0.3525 0.5964 0.045 Uiso calc PR 0.50 . . H
  C11 0.9478(5) 0.2500 0.53518(9) 0.0363(6) Uani d S 1 . . C
  H11A 1.0733 0.1475 0.5355 0.044 Uiso calc PR 0.50 . . H
  H11B 1.0733 0.3525 0.5355 0.044 Uiso calc PR 0.50 . . H
  C12 0.7700(5) 0.2500 0.47260(9) 0.0373(6) Uani d S 1 . . C
  H12A 0.6445 0.1475 0.4721 0.045 Uiso calc PR 0.50 . . H
  H12B 0.6445 0.3525 0.4721 0.045 Uiso calc PR 0.50 . . H
  C13 0.9527(5) 0.2500 0.41105(8) 0.0370(6) Uani d S 1 . . C
  H13A 1.0781 0.3525 0.4115 0.044 Uiso calc PR 0.50 . . H
  H13B 1.0781 0.1475 0.4115 0.044 Uiso calc PR 0.50 . . H
  C14 0.7750(5) 0.2500 0.34829(8) 0.0361(6) Uani d S 1 . . C
  H14A 0.6495 0.1475 0.3478 0.043 Uiso calc PR 0.50 . . H
  H14B 0.6495 0.3525 0.3478 0.043 Uiso calc PR 0.50 . . H
  C15 0.9561(5) 0.2500 0.28701(9) 0.0397(6) Uani d S 1 . . C
  H15A 1.0814 0.1475 0.2873 0.048 Uiso calc PR 0.50 . . H
  H15B 1.0814 0.3525 0.2873 0.048 Uiso calc PR 0.50 . . H
  C16 0.7753(5) 0.2500 0.22464(9) 0.0520(7) Uani d S 1 . . C
  H16A 0.9021 0.2500 0.1866 0.078 Uiso calc SR 1 . . H
  H16B 0.6538 0.3526 0.2236 0.078 Uiso calc PR 0.50 . . H
  H16C 0.6538 0.1474 0.2236 0.078 Uiso calc PR 0.50 . . 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 0.0613(15) 0.0579(16) 0.0401(12) 0.000 0.0138(12) 0.000
  C2 0.0386(15) 0.0461(17) 0.0354(13) 0.000 -0.0020(12) 0.000
  C3 0.0331(14) 0.0479(17) 0.0208(12) 0.000 -0.0004(11) 0.000
  C4 0.0452(11) 0.0440(12) 0.0270(8) -0.0007(9) -0.0004(8) -0.0019(8)
  C5 0.0430(11) 0.0442(12) 0.0270(8) -0.0021(8) -0.0005(8) 0.0042(8)
  C6 0.0306(14) 0.0427(17) 0.0254(12) 0.000 -0.0035(11) 0.000
  C7 0.0338(15) 0.0562(17) 0.0271(12) 0.000 0.0013(11) 0.000
  C8 0.0371(15) 0.0477(16) 0.0256(12) 0.000 0.0019(11) 0.000
  C9 0.0349(14) 0.0425(15) 0.0281(12) 0.000 0.0027(11) 0.000
  C10 0.0374(14) 0.0498(17) 0.0255(12) 0.000 0.0048(11) 0.000
  C11 0.0328(14) 0.0468(17) 0.0292(12) 0.000 0.0039(11) 0.000
  C12 0.0363(15) 0.0488(16) 0.0268(12) 0.000 0.0048(11) 0.000
  C13 0.0369(14) 0.0473(16) 0.0269(12) 0.000 0.0032(11) 0.000
  C14 0.0346(14) 0.0465(16) 0.0274(12) 0.000 0.0041(11) 0.000
  C15 0.0446(15) 0.0447(16) 0.0299(13) 0.000 0.0025(12) 0.000
  C16 0.0593(18) 0.067(2) 0.0292(13) 0.000 0.0001(13) 0.000
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 C2 . 1.153(2) ?
  C2 C3 . 1.446(3) ?
  C3 C4 . 1.3789(17) ?
  C3 C4 4_565 1.3789(17) ?
  C4 C5 . 1.3860(19) ?
  C4 H4A . 0.9500 ?
  C5 C6 . 1.3842(17) ?
  C5 H5A . 0.9500 ?
  C6 C5 4_565 1.3842(17) ?
  C6 C7 . 1.506(3) ?
  C7 C8 . 1.528(3) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 C9 . 1.520(2) ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C9 C10 . 1.519(3) ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 C11 . 1.518(2) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C12 . 1.519(2) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 C13 . 1.526(2) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C14 . 1.521(3) ?
  C13 H13A . 0.9900 ?
  C13 H13B . 0.9900 ?
  C14 C15 . 1.517(2) ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  C15 C16 . 1.522(3) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 H16A . 0.9800 ?
  C16 H16B . 0.9800 ?
  C16 H16C . 0.9800 ?