#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013143.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_2013143
_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)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Perera, K. Prasanna U.'
  'Abboud, Khalil A.'
  'Smith Jr, Dennis W.'
  'Krawiec, Mariusz'
_chemical_formula_moiety  'C44 H26 O'
_chemical_formula_sum  'C44 H26 O'
_chemical_formula_iupac  'C44 H26 O'
_chemical_formula_weight  570.65
_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'
  '1/2+x,1/2+y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  35.483(10)
_cell_length_b  5.8875(15)
_cell_length_c  15.919(5)
_cell_angle_alpha  90
_cell_angle_beta  109.932(6)
_cell_angle_gamma  90
_cell_volume  3126.4(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.209
_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
  O1 0.5000 1.2889(4) 0.2500 0.0760(7) Uani d S 1 . . O
  C1 0.51935(7) 1.1672(5) 0.20143(15) 0.0637(6) Uani d . 1 . . C
  C2 0.55477(6) 1.2509(4) 0.19903(15) 0.0590(6) Uani d . 1 . . C
  H2 0.5656 1.3824 0.2303 0.071 Uiso calc R 1 . . H
  C3 0.57481(6) 1.1381(4) 0.14935(14) 0.0559(6) Uani d . 1 . . C
  C4 0.55817(7) 0.9410(4) 0.10147(15) 0.0642(6) Uani d . 1 . . C
  C5 0.52185(8) 0.8621(5) 0.10544(19) 0.0805(8) Uani d . 1 . . C
  H5 0.5105 0.7315 0.0743 0.097 Uiso calc R 1 . . H
  C6 0.50241(8) 0.9740(5) 0.15469(19) 0.0821(8) Uani d . 1 . . C
  H6 0.4781 0.9199 0.1565 0.098 Uiso calc R 1 . . H
  C7 0.61279(7) 1.2186(4) 0.14826(14) 0.0620(6) Uani d . 1 . . C
  C8 0.64433(7) 1.2791(4) 0.14442(14) 0.0633(6) Uani d . 1 . . C
  C9 0.68203(6) 1.3452(4) 0.13828(13) 0.0557(6) Uani d . 1 . . C
  C10 0.69882(7) 1.5564(5) 0.16715(16) 0.0668(6) Uani d . 1 . . C
  H10 0.6851 1.6604 0.1900 0.080 Uiso calc R 1 . . H
  C11 0.73565(8) 1.6124(5) 0.16205(19) 0.0769(7) Uani d . 1 . . C
  H11 0.7468 1.7537 0.1817 0.092 Uiso calc R 1 . . H
  C12 0.75585(8) 1.4590(6) 0.1279(2) 0.0845(9) Uani d . 1 . . C
  H12 0.7808 1.4962 0.1249 0.101 Uiso calc R 1 . . H
  C13 0.73938(8) 1.2529(6) 0.09850(19) 0.0821(8) Uani d . 1 . . C
  H13 0.7531 1.1505 0.0749 0.098 Uiso calc R 1 . . H
  C14 0.70271(7) 1.1948(5) 0.10337(16) 0.0679(6) Uani d . 1 . . C
  H14 0.6917 1.0534 0.0831 0.081 Uiso calc R 1 . . H
  C15 0.57749(7) 0.8224(5) 0.04879(16) 0.0682(7) Uani d . 1 . . C
  C16 0.59235(8) 0.7199(5) 0.00317(16) 0.0681(6) Uani d . 1 . . C
  C17 0.60854(7) 0.5880(4) -0.05270(14) 0.0605(6) Uani d . 1 . . C
  C18 0.64050(8) 0.6618(5) -0.07597(17) 0.0705(7) Uani d . 1 . . C
  H18 0.6525 0.8006 -0.0550 0.085 Uiso calc R 1 . . H
  C19 0.65490(8) 0.5303(6) -0.13052(18) 0.0806(8) Uani d . 1 . . C
  H19 0.6764 0.5814 -0.1462 0.097 Uiso calc R 1 . . H
  C20 0.63756(9) 0.3255(5) -0.16143(19) 0.0810(8) Uani d . 1 . . C
  H20 0.6472 0.2382 -0.1984 0.097 Uiso calc R 1 . . H
  C21 0.60625(8) 0.2494(5) -0.13828(18) 0.0788(8) Uani d . 1 . . C
  H21 0.5946 0.1097 -0.1591 0.095 Uiso calc R 1 . . H
  C22 0.59170(8) 0.3799(5) -0.08370(17) 0.0730(7) Uani d . 1 . . C
  H22 0.5704 0.3268 -0.0678 0.088 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
  O1 0.0736(15) 0.0784(17) 0.0938(17) 0.000 0.0515(14) 0.000
  C1 0.0560(12) 0.0758(17) 0.0666(13) 0.0008(12) 0.0303(11) -0.0005(12)
  C2 0.0575(13) 0.0661(15) 0.0592(12) -0.0047(11) 0.0272(10) -0.0003(11)
  C3 0.0538(12) 0.0635(15) 0.0527(11) -0.0040(10) 0.0212(9) 0.0040(10)
  C4 0.0626(14) 0.0742(16) 0.0604(12) -0.0027(12) 0.0271(11) -0.0039(12)
  C5 0.0705(16) 0.090(2) 0.0870(17) -0.0235(14) 0.0339(14) -0.0258(15)
  C6 0.0612(15) 0.100(2) 0.0946(18) -0.0221(15) 0.0383(14) -0.0219(17)
  C7 0.0616(14) 0.0714(16) 0.0576(12) -0.0025(12) 0.0260(11) 0.0013(11)
  C8 0.0585(13) 0.0762(16) 0.0601(13) -0.0022(12) 0.0268(11) 0.0017(11)
  C9 0.0499(11) 0.0680(15) 0.0511(11) -0.0029(10) 0.0198(9) 0.0029(10)
  C10 0.0637(14) 0.0678(16) 0.0725(14) -0.0020(12) 0.0277(12) -0.0034(12)
  C11 0.0651(15) 0.0760(19) 0.0883(17) -0.0139(13) 0.0245(13) 0.0030(14)
  C12 0.0605(15) 0.104(2) 0.0950(19) -0.0064(15) 0.0341(14) 0.0184(18)
  C13 0.0735(17) 0.096(2) 0.0910(18) 0.0119(16) 0.0463(15) 0.0045(16)
  C14 0.0676(14) 0.0706(16) 0.0701(14) -0.0031(12) 0.0295(12) -0.0013(12)
  C15 0.0672(15) 0.0748(17) 0.0653(13) -0.0016(12) 0.0260(12) -0.0026(13)
  C16 0.0704(15) 0.0718(17) 0.0636(13) -0.0042(13) 0.0247(12) -0.0046(12)
  C17 0.0618(13) 0.0655(16) 0.0549(11) 0.0025(11) 0.0205(10) 0.0004(11)
  C18 0.0694(15) 0.0720(17) 0.0718(14) -0.0069(13) 0.0263(12) -0.0009(13)
  C19 0.0709(17) 0.098(2) 0.0827(17) 0.0005(15) 0.0386(14) 0.0057(16)
  C20 0.0887(19) 0.084(2) 0.0778(16) 0.0136(16) 0.0385(15) -0.0062(15)
  C21 0.0885(19) 0.0666(18) 0.0847(17) -0.0033(14) 0.0341(15) -0.0113(14)
  C22 0.0734(16) 0.0769(18) 0.0740(15) -0.0100(14) 0.0319(13) -0.0078(13)
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 C1 . 1.395(3) yes
  O1 C1 2_655 1.395(3) ?
  C1 C2 . 1.363(3) ?
  C1 C6 . 1.382(4) ?
  C2 C3 . 1.399(3) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.405(3) ?
  C3 C7 . 1.434(3) yes
  C4 C5 . 1.392(3) ?
  C4 C15 . 1.433(3) yes
  C5 C6 . 1.376(4) ?
  C5 H5 . 0.9300 ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.196(3) yes
  C8 C9 . 1.429(3) yes
  C9 C14 . 1.383(3) ?
  C9 C10 . 1.389(3) ?
  C10 C11 . 1.377(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.376(4) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.360(4) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.373(3) ?
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.197(3) yes
  C16 C17 . 1.440(3) yes
  C17 C18 . 1.378(3) ?
  C17 C22 . 1.380(4) ?
  C18 C19 . 1.385(4) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.368(4) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.360(4) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.386(4) ?
  C21 H21 . 0.9300 ?
  C22 H22 . 0.9300 ?
_cod_database_code 2013143