#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007867.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_2007867
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1639
_journal_page_last  1642
_publ_section_title
;
Pairwise-Interlocked Chains in 4,4'-Sulfonyldiphenol--2,2'-Bipyridyl (1/1)
;
loop_
_publ_author_name
  'Lavender, Emma S.'
  'Glidewell, Christopher'
  'Ferguson, George'
_chemical_formula_moiety  'C12 H10 O4 S, C10 H8 N2'
_chemical_formula_sum  'C22 H18 N2 O4 S'
_chemical_formula_weight  406.44
_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  8.4680(7)
_cell_length_b  11.0388(9)
_cell_length_c  21.7430(17)
_cell_angle_alpha  90.00
_cell_angle_beta  97.897(6)
_cell_angle_gamma  90.00
_cell_volume  2013.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.341
_diffrn_ambient_temperature  294.0(10)
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
  S1 -0.04037(5) 0.35221(5) 0.23098(2) 0.04355(16) Uani d . 1 . . S
  O11 -0.05737(16) 0.47729(12) 0.21325(7) 0.0565(4) Uani d . 1 . . O
  O12 0.06168(15) 0.27626(14) 0.19961(7) 0.0578(4) Uani d . 1 . . O
  O14 0.16787(19) 0.34716(15) 0.49954(6) 0.0680(4) Uani d . 1 . . O
  O24 -0.67831(16) 0.13752(14) 0.18834(9) 0.0733(5) Uani d . 1 . . O
  C11 0.0270(2) 0.34734(16) 0.31104(8) 0.0393(4) Uani d . 1 . . C
  C12 -0.0305(2) 0.43265(17) 0.34866(9) 0.0446(5) Uani d . 1 . . C
  C13 0.0170(2) 0.43114(18) 0.41166(9) 0.0482(5) Uani d . 1 . . C
  C14 0.1245(2) 0.34388(18) 0.43730(9) 0.0468(5) Uani d . 1 . . C
  C15 0.1805(2) 0.25740(18) 0.39963(9) 0.0511(5) Uani d . 1 . . C
  C16 0.1318(2) 0.25856(17) 0.33651(9) 0.0471(5) Uani d . 1 . . C
  C21 -0.2309(2) 0.28658(16) 0.22079(8) 0.0377(4) Uani d . 1 . . C
  C22 -0.3612(2) 0.35800(17) 0.22819(8) 0.0424(4) Uani d . 1 . . C
  C23 -0.5118(2) 0.30885(17) 0.21845(9) 0.0444(5) Uani d . 1 . . C
  C24 -0.5323(2) 0.18994(18) 0.20037(10) 0.0478(5) Uani d . 1 . . C
  C25 -0.4016(2) 0.11850(18) 0.19331(11) 0.0565(6) Uani d . 1 . . C
  C26 -0.2508(2) 0.16659(18) 0.20384(10) 0.0494(5) Uani d . 1 . . C
  N31 0.4594(2) 0.24302(16) 0.52954(8) 0.0563(5) Uani d . 1 . . N
  C32 0.5315(2) 0.14497(18) 0.55667(8) 0.0449(5) Uani d . 1 . . C
  C33 0.6955(3) 0.1335(2) 0.56421(10) 0.0631(6) Uani d . 1 . . C
  C34 0.7865(3) 0.2247(3) 0.54392(13) 0.0816(8) Uani d . 1 . . C
  C35 0.7130(4) 0.3241(3) 0.51580(13) 0.0841(8) Uani d . 1 . . C
  C36 0.5508(3) 0.3289(2) 0.50920(12) 0.0762(7) Uani d . 1 . . C
  N41 0.5034(2) -0.05130(17) 0.59937(9) 0.0618(5) Uani d . 1 . . N
  C42 0.4288(2) 0.05035(18) 0.57864(8) 0.0453(5) Uani d . 1 . . C
  C43 0.2680(3) 0.0670(2) 0.57967(12) 0.0677(7) Uani d . 1 . . C
  C44 0.1812(3) -0.0248(3) 0.60247(13) 0.0824(8) Uani d . 1 . . C
  C45 0.2569(4) -0.1279(3) 0.62351(12) 0.0808(8) Uani d . 1 . . C
  C46 0.4148(4) -0.1370(2) 0.62130(12) 0.0796(8) Uani d . 1 . . C
  H14 0.2451 0.3029 0.5090 0.102 Uiso calc R 1 . . H
  H24 -0.7474 0.1885 0.1912 0.110 Uiso calc R 1 . . H
  H12 -0.1017 0.4914 0.3313 0.054 Uiso calc R 1 . . H
  H13 -0.0226 0.4883 0.4370 0.058 Uiso calc R 1 . . H
  H15 0.2514 0.1983 0.4170 0.061 Uiso calc R 1 . . H
  H16 0.1689 0.2002 0.3112 0.056 Uiso calc R 1 . . H
  H22 -0.3470 0.4388 0.2397 0.051 Uiso calc R 1 . . H
  H23 -0.5997 0.3560 0.2241 0.053 Uiso calc R 1 . . H
  H25 -0.4160 0.0379 0.1814 0.068 Uiso calc R 1 . . H
  H26 -0.1627 0.1186 0.1996 0.059 Uiso calc R 1 . . H
  H33 0.7441 0.0647 0.5829 0.076 Uiso calc R 1 . . H
  H34 0.8971 0.2185 0.5493 0.098 Uiso calc R 1 . . H
  H35 0.7718 0.3867 0.5016 0.101 Uiso calc R 1 . . H
  H36 0.5006 0.3960 0.4893 0.091 Uiso calc R 1 . . H
  H43 0.2186 0.1388 0.5653 0.081 Uiso calc R 1 . . H
  H44 0.0723 -0.0159 0.6033 0.099 Uiso calc R 1 . . H
  H45 0.2012 -0.1909 0.6391 0.097 Uiso calc R 1 . . H
  H46 0.4656 -0.2080 0.6361 0.096 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
  S1 0.0283(2) 0.0505(3) 0.0519(3) -0.0017(2) 0.00543(19) 0.0051(2)
  O11 0.0469(8) 0.0518(9) 0.0695(9) -0.0081(7) 0.0030(7) 0.0200(7)
  O12 0.0342(7) 0.0802(10) 0.0607(9) 0.0028(7) 0.0126(6) -0.0049(8)
  O14 0.0692(11) 0.0782(11) 0.0534(9) 0.0238(9) -0.0026(7) 0.0006(8)
  O24 0.0334(8) 0.0556(9) 0.1297(15) -0.0103(7) 0.0067(9) -0.0119(10)
  C11 0.0267(9) 0.0375(10) 0.0532(11) -0.0024(8) 0.0035(8) 0.0035(9)
  C12 0.0326(10) 0.0394(10) 0.0608(13) 0.0049(8) 0.0026(9) 0.0048(9)
  C13 0.0415(11) 0.0445(11) 0.0586(13) 0.0074(9) 0.0063(9) -0.0015(10)
  C14 0.0406(11) 0.0476(12) 0.0512(12) 0.0032(9) 0.0021(9) 0.0009(9)
  C15 0.0442(11) 0.0427(11) 0.0626(14) 0.0116(9) -0.0056(10) 0.0051(10)
  C16 0.0381(10) 0.0421(11) 0.0597(13) 0.0063(9) 0.0022(9) -0.0055(9)
  C21 0.0284(9) 0.0423(11) 0.0417(10) 0.0010(8) 0.0027(8) 0.0027(8)
  C22 0.0343(10) 0.0402(10) 0.0516(11) 0.0007(8) 0.0018(8) -0.0032(9)
  C23 0.0306(10) 0.0445(11) 0.0579(12) 0.0039(8) 0.0052(8) -0.0014(9)
  C24 0.0312(10) 0.0468(12) 0.0646(13) -0.0040(9) 0.0040(9) 0.0022(10)
  C25 0.0448(12) 0.0383(11) 0.0861(16) -0.0013(9) 0.0083(11) -0.0078(10)
  C26 0.0348(10) 0.0456(12) 0.0680(13) 0.0071(9) 0.0075(9) -0.0016(10)
  N31 0.0566(11) 0.0537(11) 0.0576(11) -0.0028(9) 0.0039(9) 0.0015(9)
  C32 0.0428(11) 0.0505(12) 0.0407(10) 0.0028(10) 0.0028(8) -0.0031(9)
  C33 0.0449(12) 0.0778(16) 0.0661(14) 0.0010(12) 0.0064(10) 0.0043(12)
  C34 0.0496(14) 0.113(2) 0.0837(18) -0.0175(16) 0.0124(13) -0.0019(17)
  C35 0.082(2) 0.089(2) 0.0825(18) -0.0363(17) 0.0158(15) 0.0028(16)
  C36 0.086(2) 0.0641(16) 0.0766(17) -0.0136(15) 0.0037(14) 0.0092(13)
  N41 0.0623(12) 0.0549(11) 0.0666(12) 0.0048(10) 0.0025(9) 0.0082(9)
  C42 0.0461(11) 0.0499(12) 0.0400(10) 0.0023(10) 0.0056(8) -0.0032(9)
  C43 0.0517(14) 0.0615(14) 0.0929(18) 0.0041(12) 0.0204(12) 0.0041(13)
  C44 0.0608(16) 0.089(2) 0.104(2) -0.0072(15) 0.0364(15) -0.0029(17)
  C45 0.091(2) 0.0754(19) 0.0811(18) -0.0180(17) 0.0290(15) 0.0068(15)
  C46 0.090(2) 0.0647(16) 0.0815(18) -0.0041(15) 0.0039(15) 0.0187(14)
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
  S1 O11 . 1.4353(14) yes
  S1 O12 . 1.4412(14) yes
  S1 C11 . 1.7567(19) yes
  S1 C21 . 1.7548(18) yes
  O14 C14 . 1.353(2) yes
  O24 C24 . 1.358(2) yes
  C11 C12 . 1.379(3) no
  C11 C16 . 1.385(3) no
  C12 C13 . 1.374(3) no
  C13 C14 . 1.388(3) no
  C14 C15 . 1.384(3) no
  C15 C16 . 1.378(3) no
  C21 C22 . 1.383(2) no
  C21 C26 . 1.379(3) no
  C22 C23 . 1.376(2) no
  C23 C24 . 1.374(3) no
  C24 C25 . 1.384(3) no
  C25 C26 . 1.373(3) no
  N31 C32 . 1.339(2) yes
  N31 C36 . 1.337(3) yes
  C32 C33 . 1.382(3) no
  C32 C42 . 1.480(3) no
  C33 C34 . 1.376(3) no
  C34 C35 . 1.365(4) no
  C35 C36 . 1.362(4) no
  N41 C42 . 1.336(3) yes
  N41 C46 . 1.336(3) yes
  C42 C43 . 1.377(3) no
  C43 C44 . 1.383(3) no
  C44 C45 . 1.354(4) no
  C45 C46 . 1.348(4) no