#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012823.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_2012823
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o416
_journal_page_last  o420
_publ_section_title
;
A comparative study of intermolecular interactions in the crystal structures
of phenyl/phenyl end-capped oligoanilines
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Gawlicka-Chruszcz, Anna'
  'Stadnicka, Katarzyna'
  'N,N'-diphenyl-1,4-phenylenediammonium bis(4-toluenesulfonate)'
_chemical_formula_moiety  'C18 H18 N2 2+ , 2C7 H7 O3 S -'
_chemical_formula_sum  'C32 H32 N2 O6 S2'
_chemical_formula_weight  604.72
_symmetry_cell_setting  Monoclinic
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  10.9886(4)
_cell_length_b  12.3322(4)
_cell_length_c  11.9612(5)
_cell_angle_alpha  90
_cell_angle_beta  112.8293(2)
_cell_angle_gamma  90
_cell_volume  1493.93(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.344
_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 1.1633(2) 0.67698(18) 0.4933(2) 0.0457(5) Uani d . 1 . . N
  C1 1.1522(2) 0.7095(2) 0.3712(2) 0.0469(6) Uani d . 1 . . C
  C2 1.0797(3) 0.8003(2) 0.3172(3) 0.0565(7) Uani d . 1 . . C
  C3 1.0688(4) 0.8287(3) 0.2015(3) 0.0702(9) Uani d . 1 . . C
  C4 1.1301(4) 0.7664(4) 0.1427(3) 0.0758(10) Uani d . 1 . . C
  C5 1.2046(4) 0.6775(3) 0.1990(4) 0.0726(9) Uani d . 1 . . C
  C6 1.2174(3) 0.6476(3) 0.3143(3) 0.0596(7) Uani d . 1 . . C
  C7 1.0783(2) 0.58455(19) 0.4960(2) 0.0423(5) Uani d . 1 . . C
  C8 1.1360(2) 0.4934(2) 0.5606(3) 0.0542(7) Uani d . 1 . . C
  C9 0.9428(3) 0.5927(2) 0.4352(3) 0.0558(7) Uani d . 1 . . C
  S1 0.94584(6) 0.12864(5) 0.32255(6) 0.0466(2) Uani d . 1 . . S
  O11 0.8789(4) 0.1400(2) 0.4046(3) 0.0940(10) Uani d . 1 . . O
  O12 0.8850(4) 0.0439(2) 0.2382(3) 0.0947(10) Uani d . 1 . . O
  O13 1.0849(3) 0.1158(3) 0.3807(4) 0.1260(16) Uani d . 1 . . O
  C11 0.9187(2) 0.2527(2) 0.2414(2) 0.0444(5) Uani d . 1 . . C
  C12 0.7906(3) 0.2818(3) 0.1659(3) 0.0562(7) Uani d . 1 . . C
  C13 0.7693(3) 0.3807(3) 0.1067(3) 0.0645(8) Uani d . 1 . . C
  C14 0.8727(3) 0.4508(2) 0.1198(3) 0.0581(7) Uani d . 1 . . C
  C15 0.9990(3) 0.4201(3) 0.1946(3) 0.0639(8) Uani d . 1 . . C
  C16 1.0217(3) 0.3221(3) 0.2554(3) 0.0578(7) Uani d . 1 . . C
  C17 0.8502(6) 0.5590(4) 0.0549(5) 0.0865(12) Uani d . 1 . . C
  H10 1.140(3) 0.731(3) 0.526(3) 0.058(9) Uiso d . 1 . . H
  H11 1.252(4) 0.661(3) 0.543(3) 0.062(9) Uiso d . 1 . . H
  H2 1.044(4) 0.844(3) 0.360(3) 0.060(9) Uiso d . 1 . . H
  H3 1.028(4) 0.898(4) 0.167(4) 0.084(12) Uiso d . 1 . . H
  H4 1.127(4) 0.791(3) 0.057(4) 0.089(12) Uiso d . 1 . . H
  H5 1.248(6) 0.635(4) 0.152(6) 0.119(17) Uiso d . 1 . . H
  H6 1.271(4) 0.583(3) 0.357(4) 0.075(11) Uiso d . 1 . . H
  H8 1.231(4) 0.486(3) 0.608(4) 0.076(11) Uiso d . 1 . . H
  H9 0.904(4) 0.650(3) 0.383(3) 0.068(10) Uiso d . 1 . . H
  H12 0.724(4) 0.241(3) 0.166(3) 0.056(9) Uiso d . 1 . . H
  H13 0.679(5) 0.395(4) 0.058(4) 0.092(13) Uiso d . 1 . . H
  H15 1.071(5) 0.476(4) 0.204(4) 0.087(12) Uiso d . 1 . . H
  H16 1.110(4) 0.305(3) 0.306(4) 0.077(11) Uiso d . 1 . . H
  H171 0.867(6) 0.623(5) 0.110(6) 0.13(2) Uiso d . 1 . . H
  H172 0.759(6) 0.556(4) 0.004(5) 0.108(17) Uiso d . 1 . . H
  H173 0.897(8) 0.567(7) 0.009(7) 0.16(3) Uiso d . 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
  N1 0.0369(10) 0.0419(11) 0.0580(13) -0.0028(8) 0.0182(10) -0.0038(9)
  C1 0.0377(11) 0.0460(12) 0.0585(14) -0.0083(10) 0.0203(11) -0.0058(10)
  C2 0.0520(15) 0.0521(14) 0.0667(17) -0.0022(12) 0.0244(14) -0.0015(13)
  C3 0.074(2) 0.0651(19) 0.0690(19) -0.0076(16) 0.0243(17) 0.0086(16)
  C4 0.082(2) 0.088(2) 0.064(2) -0.020(2) 0.0354(19) -0.0030(17)
  C5 0.075(2) 0.078(2) 0.080(2) -0.0160(18) 0.0472(19) -0.0197(18)
  C6 0.0543(16) 0.0567(16) 0.0763(19) -0.0074(13) 0.0345(15) -0.0125(14)
  C7 0.0326(11) 0.0419(11) 0.0519(13) -0.0013(9) 0.0158(10) -0.0030(10)
  C8 0.0287(11) 0.0530(14) 0.0717(17) 0.0025(10) 0.0093(11) 0.0085(13)
  C9 0.0335(12) 0.0491(14) 0.0758(18) 0.0064(10) 0.0115(12) 0.0152(13)
  S1 0.0372(4) 0.0442(4) 0.0542(4) 0.0020(2) 0.0131(3) -0.0022(2)
  O11 0.159(3) 0.0579(13) 0.102(2) 0.0244(16) 0.090(2) 0.0137(13)
  O12 0.133(3) 0.0531(13) 0.0793(16) -0.0122(15) 0.0206(17) -0.0119(12)
  O13 0.0349(12) 0.102(2) 0.193(4) -0.0036(12) -0.0091(16) 0.073(2)
  C11 0.0397(12) 0.0466(12) 0.0453(12) 0.0020(10) 0.0149(10) -0.0035(10)
  C12 0.0378(13) 0.0605(16) 0.0608(16) -0.0022(12) 0.0088(12) -0.0001(12)
  C13 0.0492(16) 0.0707(19) 0.0610(17) 0.0132(14) 0.0077(14) 0.0050(14)
  C14 0.0690(18) 0.0516(14) 0.0524(14) 0.0043(13) 0.0219(13) 0.0006(12)
  C15 0.0579(17) 0.0601(17) 0.0702(18) -0.0099(14) 0.0211(15) 0.0047(14)
  C16 0.0389(13) 0.0624(16) 0.0645(17) -0.0029(12) 0.0118(12) 0.0078(13)
  C17 0.108(4) 0.062(2) 0.086(3) 0.014(2) 0.034(3) 0.020(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 C1 . 1.473(4) yes
  N1 C7 . 1.482(3) yes
  N1 H10 . 0.86(4) no
  N1 H11 . 0.95(4) no
  C1 C2 . 1.381(4) yes
  C1 C6 . 1.392(4) yes
  C2 C3 . 1.387(5) yes
  C2 H2 . 0.92(4) no
  C3 C4 . 1.381(6) yes
  C3 H3 . 0.98(4) no
  C4 C5 . 1.377(6) yes
  C4 H4 . 1.06(4) no
  C5 C6 . 1.382(5) yes
  C5 H5 . 1.01(6) no
  C6 H6 . 1.00(4) no
  C7 C8 . 1.372(4) yes
  C7 C9 . 1.384(3) yes
  C8 C9 3_766 1.383(4) yes
  C8 H8 . 0.97(4) no
  C9 C8 3_766 1.383(4) yes
  C9 H9 . 0.93(4) no
  S1 O13 . 1.421(3) yes
  S1 O12 . 1.426(3) yes
  S1 O11 . 1.443(3) yes
  S1 C11 . 1.774(3) yes
  C11 C16 . 1.376(4) yes
  C11 C12 . 1.392(4) yes
  C12 C13 . 1.384(5) yes
  C12 H12 . 0.89(4) no
  C13 C14 . 1.388(5) yes
  C13 H13 . 0.96(5) no
  C14 C15 . 1.380(5) yes
  C14 C17 . 1.515(5) yes
  C15 C16 . 1.384(4) yes
  C15 H15 . 1.02(5) no
  C16 H16 . 0.95(4) no
  C17 H171 . 1.00(7) no
  C17 H172 . 0.95(6) no
  C17 H173 . 0.89(9) no
_cod_database_code 2012823