#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006959.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_2006959
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  130
_journal_page_last  132
_publ_section_title
;
N---H...\p(pyrrole) Intermolecular Interactions in
1,4-Bis(di-2-pyrrolylmethyl)benzene
;
loop_
_publ_author_name
  'Bennis, Vanessa'
  'Gallagher, John F.'
_chemical_name_common  "1,4-bis(2,2'-dipyrromethyl)benzene"
_chemical_formula_moiety  'C24 H22 N4'
_chemical_formula_sum  'C24 H22 N4'
_chemical_formula_weight  366.46
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  6.4806(12)
_cell_length_b  13.8928(15)
_cell_length_c  10.9886(9)
_cell_angle_alpha  90.00
_cell_angle_beta  92.738(10)
_cell_angle_gamma  90.00
_cell_volume  988.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.232
_diffrn_ambient_temperature  294.0(10)
_refine_ls_R_factor_obs  .058
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  .5304(4)  .51650(19)  .23524(19)  .0432(7) Uani d . 1 . . C
  C2  .5157(4)  .50657(17)  .3731(2)  .0365(6) Uani d . 1 . . C
  C3  .3293(4)  .52051(18)  .4269(2)  .0428(7) Uani d . 1 . . C
  C4  .6865(4)  .48554(18)  .4486(2)  .0424(7) Uani d . 1 . . C
  C11  .6696(4)  .4419(2)  .1829(2)  .0443(7) Uani d . 1 . . C
  C12  .8403(4)  .4509(2)  .1161(2)  .0588(8) Uani d . 1 . . C
  C13  .9094(4)  .3569(2)  .0886(2)  .0658(9) Uani d . 1 . . C
  C14  .7808(5)  .2943(2)  .1394(2)  .0631(8) Uani d . 1 . . C
  N15  .6358(3)  .34593(17)  .19636(19)  .0555(6) Uani d . 1 . . N
  C21  .6002(4)  .61569(19)  .1999(2)  .0417(7) Uani d . 1 . . C
  C22  .7503(4)  .6736(2)  .2482(2)  .0532(8) Uani d . 1 . . C
  C23  .7675(4)  .7550(2)  .1716(3)  .0589(8) Uani d . 1 . . C
  C24  .6255(5)  .7436(2)  .0794(3)  .0602(8) Uani d . 1 . . C
  N25  .5239(3)  .65918(17)  .09629(18)  .0549(6) Uani d . 1 . . N
  H1  .3915  .5067  .1981  .052 Uiso calc R 1 . . H
  H3  .2119  .5343  .3780  .051 Uiso calc R 1 . . H
  H4  .8137  .4753  .4150  .051 Uiso calc R 1 . . H
  H12  .9006  .5083  .0927  .071 Uiso calc R 1 . . H
  H13 1.0228  .3414  .0437  .079 Uiso calc R 1 . . H
  H14  .7896  .2276  .1362  .076 Uiso calc R 1 . . H
  H15  .5367  .3214  .2354  .067 Uiso calc R 1 . . H
  H22  .8291  .6620  .3197  .064 Uiso calc R 1 . . H
  H23  .8589  .8061  .1829  .071 Uiso calc R 1 . . H
  H24  .6009  .7862  .0150  .072 Uiso calc R 1 . . H
  H25  .4263  .6367  .0487  .066 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  .0508(17)  .0478(19)  .0316(14)  -.0007(15)  .0071(11)  .0008(14)
  C2  .0472(16)  .0290(16)  .0340(13)  -.0029(12)  .0096(12)  .0034(12)
  C3  .0456(17)  .0493(18)  .0334(14)  .0000(14)  .0026(12)  .0054(14)
  C4  .0421(16)  .0478(18)  .0384(14)  .0053(14)  .0132(12)  .0009(14)
  C11  .0596(19)  .0404(18)  .0333(15)  -.0034(15)  .0069(13)  .0015(14)
  C12  .069(2)  .050(2)  .0597(18)  -.0008(16)  .0296(15)  .0054(16)
  C13  .070(2)  .067(3)  .063(2)  .0181(18)  .0273(16)  -.0005(18)
  C14  .083(2)  .0479(19)  .059(2)  .0178(19)  .0087(17)  -.0037(17)
  N15  .0672(16)  .0496(17)  .0512(15)  -.0022(13)  .0169(12)  .0071(13)
  C21  .0544(18)  .0400(17)  .0311(15)  .0009(15)  .0061(13)  -.0003(14)
  C22  .0631(19)  .0503(19)  .0459(16)  .0021(17)  -.0001(14)  .0069(17)
  C23  .072(2)  .049(2)  .0565(18)  -.0024(17)  .0100(17)  .0008(17)
  C24  .089(2)  .0444(19)  .0490(18)  .0027(18)  .0185(17)  .0105(16)
  N25  .0765(17)  .0542(16)  .0337(13)  .0001(14)  -.0007(11)  .0034(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
  C1 C11 . 1.505(3) ?
  C1 C21 . 1.507(3) ?
  C1 C2 . 1.529(3) ?
  C2 C3 . 1.384(3) ?
  C2 C4 . 1.382(3) ?
  C3 C4 3_666 1.379(3) ?
  N15 C11 . 1.361(3) yes
  N15 C14 . 1.358(3) yes
  C11 C12 . 1.363(3) yes
  C12 C13 . 1.417(4) yes
  C13 C14 . 1.344(3) yes
  N25 C21 . 1.361(3) yes
  N25 C24 . 1.363(3) yes
  C21 C22 . 1.351(3) yes
  C22 C23 . 1.417(3) yes
  C23 C24 . 1.345(4) yes