#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013142.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_2013142
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o107
_journal_page_last  o110
_publ_section_title
;
Three bis-ortho-diynylarenes (BODA)
;
loop_
_publ_author_name
  'Perera, K. Prasanna U.'
  'Abboud, Khalil A.'
  'Smith Jr, Dennis W.'
  'Krawiec, Mariusz'
_chemical_formula_moiety  'C44 H26'
_chemical_formula_sum  'C44 H26'
_chemical_formula_iupac  'C44 H26'
_chemical_formula_weight  554.65
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  13.299(7)
_cell_length_b  5.229(3)
_cell_length_c  21.196(11)
_cell_angle_alpha  90
_cell_angle_beta  92.540(15)
_cell_angle_gamma  90
_cell_volume  1472.4(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.254
_diffrn_ambient_temperature  300(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
  C1 0.0200(2) 0.4834(6) 0.96801(15) 0.0323(7) Uani d . 1 . . C
  C2 0.0893(2) 0.2930(6) 0.95569(15) 0.0352(7) Uani d . 1 . . C
  H2 0.1096 0.1832 0.9883 0.042 Uiso calc R 1 . . H
  C3 0.1296(2) 0.2591(6) 0.89687(15) 0.0336(7) Uani d . 1 . . C
  C4 0.0985(2) 0.4236(6) 0.84734(14) 0.0358(8) Uani d . 1 . . C
  C5 0.0272(2) 0.6120(6) 0.85877(16) 0.0399(8) Uani d . 1 . . C
  H5 0.0048 0.7191 0.8260 0.048 Uiso calc R 1 . . H
  C6 -0.0104(2) 0.6414(6) 0.91780(15) 0.0373(8) Uani d . 1 . . C
  H6 -0.0573 0.7697 0.9244 0.045 Uiso calc R 1 . . H
  C7 0.2030(2) 0.0641(7) 0.88780(14) 0.0384(8) Uani d . 1 . . C
  C8 0.2659(2) -0.0997(6) 0.88176(15) 0.0378(8) Uani d . 1 . . C
  C9 0.3399(2) -0.2945(6) 0.87416(15) 0.0339(7) Uani d . 1 . . C
  C10 0.3742(2) -0.4486(6) 0.92376(16) 0.0409(8) Uani d . 1 . . C
  H10 0.3497 -0.4242 0.9638 0.049 Uiso calc R 1 . . H
  C11 0.4446(2) -0.6385(7) 0.91435(17) 0.0442(9) Uani d . 1 . . C
  H11 0.4669 -0.7413 0.9479 0.053 Uiso calc R 1 . . H
  C12 0.4816(2) -0.6753(6) 0.85530(17) 0.0419(9) Uani d . 1 . . C
  H12 0.5288 -0.8030 0.8488 0.050 Uiso calc R 1 . . H
  C13 0.4482(2) -0.5215(6) 0.80574(17) 0.0429(8) Uani d . 1 . . C
  H13 0.4732 -0.5458 0.7658 0.051 Uiso calc R 1 . . H
  C14 0.3782(2) -0.3319(6) 0.81492(16) 0.0393(8) Uani d . 1 . . C
  H14 0.3565 -0.2287 0.7813 0.047 Uiso calc R 1 . . H
  C15 0.1405(2) 0.4116(7) 0.78612(16) 0.0392(8) Uani d . 1 . . C
  C16 0.1763(2) 0.4203(7) 0.73519(16) 0.0406(8) Uani d . 1 . . C
  C17 0.2190(2) 0.4426(6) 0.67546(14) 0.0349(7) Uani d . 1 . . C
  C18 0.2918(2) 0.2725(7) 0.65654(16) 0.0426(8) Uani d . 1 . . C
  H18 0.3141 0.1430 0.6838 0.051 Uiso calc R 1 . . H
  C19 0.3314(3) 0.2930(7) 0.59811(16) 0.0455(9) Uani d . 1 . . C
  H19 0.3803 0.1777 0.5860 0.055 Uiso calc R 1 . . H
  C20 0.2992(2) 0.4831(7) 0.55715(16) 0.0437(8) Uani d . 1 . . C
  H20 0.3257 0.4952 0.5173 0.052 Uiso calc R 1 . . H
  C21 0.2279(2) 0.6544(7) 0.57506(17) 0.0431(8) Uani d . 1 . . C
  H21 0.2065 0.7833 0.5474 0.052 Uiso calc R 1 . . H
  C22 0.1875(2) 0.6373(6) 0.63388(16) 0.0413(8) Uani d . 1 . . C
  H22 0.1395 0.7552 0.6458 0.050 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
  C1 0.0273(14) 0.0376(16) 0.0321(16) -0.0031(13) 0.0026(12) -0.0055(14)
  C2 0.0335(16) 0.0390(17) 0.0334(17) 0.0007(14) 0.0027(14) -0.0010(15)
  C3 0.0291(15) 0.0379(17) 0.0339(17) -0.0017(14) 0.0041(13) -0.0077(15)
  C4 0.0282(15) 0.046(2) 0.0336(18) -0.0030(14) 0.0036(13) -0.0069(15)
  C5 0.0406(18) 0.0456(19) 0.0333(18) 0.0062(15) 0.0013(14) 0.0034(16)
  C6 0.0366(17) 0.0414(19) 0.0342(18) 0.0065(14) 0.0041(14) -0.0003(15)
  C7 0.0391(17) 0.0456(19) 0.0311(18) -0.0015(16) 0.0082(14) -0.0096(16)
  C8 0.0349(16) 0.0427(18) 0.0362(18) -0.0044(15) 0.0072(14) -0.0088(16)
  C9 0.0271(15) 0.0344(16) 0.0405(19) -0.0014(13) 0.0054(14) -0.0070(15)
  C10 0.0425(18) 0.0413(19) 0.0396(19) -0.0039(16) 0.0096(15) -0.0027(16)
  C11 0.0439(19) 0.0409(19) 0.048(2) -0.0003(15) 0.0006(17) 0.0036(16)
  C12 0.0333(17) 0.0395(19) 0.053(2) 0.0030(14) 0.0049(16) -0.0059(17)
  C13 0.0393(17) 0.0452(19) 0.045(2) 0.0011(16) 0.0117(15) -0.0118(17)
  C14 0.0385(17) 0.0416(18) 0.0380(19) 0.0008(15) 0.0050(15) -0.0044(16)
  C15 0.0342(17) 0.046(2) 0.038(2) -0.0019(15) 0.0052(15) -0.0068(16)
  C16 0.0394(18) 0.047(2) 0.0350(19) 0.0005(15) 0.0031(16) -0.0047(16)
  C17 0.0350(16) 0.0431(18) 0.0267(16) -0.0054(15) 0.0017(13) -0.0047(15)
  C18 0.0477(19) 0.0421(19) 0.0381(19) 0.0060(16) 0.0019(16) 0.0063(16)
  C19 0.049(2) 0.051(2) 0.037(2) 0.0089(17) 0.0114(16) -0.0012(17)
  C20 0.0477(19) 0.054(2) 0.0296(17) -0.0048(17) 0.0035(15) 0.0026(16)
  C21 0.0410(18) 0.0458(19) 0.043(2) 0.0029(16) 0.0015(16) 0.0086(17)
  C22 0.0365(17) 0.0427(19) 0.045(2) 0.0040(15) 0.0054(15) -0.0018(17)
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
  C1 C2 . 1.388(4) ?
  C1 C6 . 1.392(4) ?
  C1 C1 3_567 1.486(6) yes
  C2 C3 . 1.388(4) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.404(4) ?
  C3 C7 . 1.430(4) yes
  C4 C5 . 1.395(4) ?
  C4 C15 . 1.435(4) yes
  C5 C6 . 1.375(4) ?
  C5 H5 . 0.9300 ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.207(4) yes
  C8 C9 . 1.430(4) yes
  C9 C10 . 1.385(4) ?
  C9 C14 . 1.387(4) ?
  C10 C11 . 1.384(5) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.377(5) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.380(5) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.379(4) ?
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.198(4) yes
  C16 C17 . 1.413(4) yes
  C17 C18 . 1.386(4) ?
  C17 C22 . 1.398(4) ?
  C18 C19 . 1.369(5) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.375(5) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.369(5) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.380(5) ?
  C21 H21 . 0.9300 ?
  C22 H22 . 0.9300 ?