#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013152.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_2013152
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o114
_journal_page_last  o116
_publ_section_title
;
1,2,4,5-Tetrakis(2-vinylpyridyl)benzene--dichloromethane (1:2)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Holmes, Brian T.'
  'Padgett, Clifford W.'
  'Pennington, William T.'
_chemical_name_common
  '1,2,4,5-tetrakis(2'-vinylpyridyl)benzene-dichloromethane (1:2)'
_chemical_formula_moiety  'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_sum  'C36 H30 Cl4 N4'
_chemical_formula_structural  'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_iupac  'C34 H26 N4, 2C H2 Cl2'
_chemical_formula_weight  660.44
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.928(2)
_cell_length_b  18.596(4)
_cell_length_c  10.015(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.822(6)
_cell_angle_gamma  90.00
_cell_volume  1638.4(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.339
_diffrn_ambient_temperature  293(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 -0.0891(3) 0.63113(15) 0.4618(3) 0.0548(7) Uani d . 1 . . N
  N2 0.2441(4) 0.67215(17) 0.0440(3) 0.0634(8) Uani d . 1 . . N
  C1 0.4369(3) 0.54020(16) 0.3839(3) 0.0408(7) Uani d . 1 . . C
  C2 0.3587(3) 0.53603(16) 0.4954(3) 0.0409(7) Uani d . 1 . . C
  C3 0.4262(4) 0.49630(17) 0.6081(3) 0.0447(7) Uani d . 1 . . C
  H1 0.367(3) 0.4935(16) 0.683(3) 0.052(9) Uiso d . 1 . . H
  C4 0.2099(4) 0.57042(18) 0.4919(3) 0.0466(7) Uani d . 1 . . C
  H2 0.165(4) 0.5930(18) 0.404(4) 0.066(10) Uiso d . 1 . . H
  C5 0.1285(4) 0.57177(19) 0.5897(4) 0.0529(8) Uani d . 1 . . C
  H3 0.168(4) 0.5526(18) 0.676(4) 0.067(11) Uiso d . 1 . . H
  C6 -0.0233(3) 0.60410(17) 0.5814(3) 0.0469(7) Uani d . 1 . . C
  C7 -0.0950(4) 0.6056(2) 0.6927(4) 0.0648(10) Uani d . 1 . . C
  H4 -0.047(4) 0.587(2) 0.775(4) 0.077(13) Uiso d . 1 . . H
  C8 -0.2377(5) 0.6352(2) 0.6832(5) 0.0739(12) Uani d . 1 . . C
  H5 -0.285(5) 0.635(2) 0.762(5) 0.105(15) Uiso d . 1 . . H
  C9 -0.3043(5) 0.6629(2) 0.5623(5) 0.0685(11) Uani d . 1 . . C
  H6 -0.406(5) 0.681(2) 0.544(4) 0.097(14) Uiso d . 1 . . H
  C10 -0.2282(4) 0.6597(2) 0.4557(4) 0.0634(10) Uani d . 1 . . C
  H7 -0.265(4) 0.6750(18) 0.367(4) 0.061(11) Uiso d . 1 . . H
  C11 0.3776(4) 0.58315(18) 0.2636(3) 0.0455(7) Uani d . 1 . . C
  H8 0.287(4) 0.6096(18) 0.269(3) 0.068(11) Uiso d . 1 . . H
  C12 0.4348(4) 0.5911(2) 0.1521(3) 0.0566(9) Uani d . 1 . . C
  H9 0.533(5) 0.569(2) 0.140(4) 0.087(13) Uiso d . 1 . . H
  C13 0.3722(4) 0.63698(19) 0.0368(3) 0.0496(8) Uani d . 1 . . C
  C14 0.4410(5) 0.6431(3) -0.0756(4) 0.0910(16) Uani d . 1 . . C
  H10 0.525(6) 0.617(3) -0.075(5) 0.13(2) Uiso d . 1 . . H
  C15 0.3791(6) 0.6869(3) -0.1812(5) 0.0929(17) Uani d . 1 . . C
  H11 0.425(6) 0.693(3) -0.247(6) 0.14(2) Uiso d . 1 . . H
  C16 0.2519(5) 0.7233(2) -0.1738(4) 0.0693(11) Uani d . 1 . . C
  H12 0.208(4) 0.754(2) -0.251(4) 0.081(12) Uiso d . 1 . . H
  C17 0.1882(6) 0.7145(2) -0.0602(4) 0.0780(13) Uani d . 1 . . C
  H13 0.108(5) 0.735(2) -0.053(4) 0.083(14) Uiso d . 1 . . H
  Cl1 -0.18376(12) 0.52390(6) 0.04942(11) 0.0779(3) Uani d . 1 . . Cl
  Cl2 -0.14710(16) 0.67646(6) 0.10044(15) 0.1020(5) Uani d . 1 . . Cl
  H15 0.023(5) 0.591(2) 0.104(4) 0.083(13) Uiso d . 1 . . H
  H14 -0.062(5) 0.585(2) 0.230(5) 0.102(16) Uiso d . 1 . . H
  C18 -0.0699(5) 0.5913(2) 0.1369(5) 0.0692(11) 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
  N1 0.0459(16) 0.0631(18) 0.0565(17) 0.0064(14) 0.0121(13) -0.0004(14)
  N2 0.078(2) 0.068(2) 0.0463(16) 0.0220(17) 0.0193(15) 0.0163(14)
  C1 0.0435(16) 0.0441(16) 0.0357(15) -0.0024(13) 0.0090(12) 0.0023(13)
  C2 0.0373(15) 0.0478(17) 0.0379(16) -0.0005(13) 0.0079(13) -0.0002(13)
  C3 0.0440(16) 0.0544(18) 0.0378(16) 0.0023(14) 0.0131(14) 0.0019(14)
  C4 0.0435(17) 0.0555(19) 0.0413(17) 0.0051(15) 0.0085(14) 0.0037(15)
  C5 0.0514(19) 0.061(2) 0.0478(19) 0.0098(16) 0.0136(16) 0.0106(17)
  C6 0.0438(17) 0.0470(18) 0.0523(19) -0.0003(14) 0.0149(15) -0.0004(15)
  C7 0.057(2) 0.082(3) 0.060(2) 0.014(2) 0.0250(19) 0.009(2)
  C8 0.068(3) 0.085(3) 0.078(3) 0.009(2) 0.038(2) -0.004(2)
  C9 0.051(2) 0.074(3) 0.085(3) 0.002(2) 0.024(2) -0.013(2)
  C10 0.053(2) 0.072(3) 0.064(2) 0.0056(19) 0.0060(19) 0.001(2)
  C11 0.0408(16) 0.0564(19) 0.0407(17) 0.0068(15) 0.0109(14) 0.0060(14)
  C12 0.0446(18) 0.082(2) 0.0447(19) 0.0163(18) 0.0121(15) 0.0153(18)
  C13 0.0469(17) 0.066(2) 0.0360(16) -0.0001(16) 0.0067(14) 0.0061(15)
  C14 0.064(3) 0.153(5) 0.061(3) 0.033(3) 0.026(2) 0.043(3)
  C15 0.077(3) 0.149(5) 0.058(3) 0.012(3) 0.023(2) 0.044(3)
  C16 0.089(3) 0.068(2) 0.049(2) 0.004(2) 0.008(2) 0.0189(19)
  C17 0.097(3) 0.081(3) 0.060(3) 0.037(3) 0.024(2) 0.017(2)
  Cl1 0.0684(6) 0.0810(7) 0.0859(7) -0.0008(5) 0.0178(5) -0.0120(6)
  Cl2 0.1131(10) 0.0724(7) 0.1217(11) 0.0125(7) 0.0236(8) 0.0075(7)
  C18 0.065(3) 0.075(3) 0.066(3) 0.006(2) 0.007(2) -0.002(2)
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 C6 . 1.338(4) y
  N1 C10 . 1.342(4) y
  N2 C13 . 1.330(4) n
  N2 C17 . 1.335(5) n
  C1 C3 3_666 1.388(4) y
  C1 C2 . 1.417(4) y
  C1 C11 . 1.467(4) y
  C2 C3 . 1.397(4) y
  C2 C4 . 1.469(4) y
  C3 C1 3_666 1.388(4) ?
  C3 H1 . 0.99(3) ?
  C4 C5 . 1.316(4) y
  C4 H2 . 1.00(3) ?
  C5 C6 . 1.472(4) y
  C5 H3 . 0.94(3) ?
  C6 C7 . 1.378(5) y
  C7 C8 . 1.376(5) y
  C7 H4 . 0.92(4) ?
  C8 C9 . 1.356(6) y
  C8 H5 . 0.96(5) ?
  C9 C10 . 1.361(5) y
  C9 H6 . 0.96(4) ?
  C10 H7 . 0.93(3) ?
  C11 C12 . 1.313(4) n
  C11 H8 . 0.96(4) ?
  C12 C13 . 1.468(4) n
  C12 H9 . 0.99(4) ?
  C13 C14 . 1.376(5) n
  C14 C15 . 1.374(6) n
  C14 H10 . 0.90(5) ?
  C15 C16 . 1.335(6) n
  C15 H11 . 0.84(6) ?
  C16 C17 . 1.366(6) n
  C16 H12 . 0.98(4) ?
  C17 H13 . 0.82(4) ?
  Cl1 C18 . 1.752(4) y
  Cl2 C18 . 1.741(4) y
  Cl2 C9 4_575 3.295(4) y
  Cl2 C10 4_575 3.399(4) y
  C18 H15 . 0.94(4) ?
  C18 H14 . 0.93(5) ?
_cod_database_code 2013152