#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012240.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_2012240
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1215
_journal_page_last  1216
_publ_section_title
;
Bis(\b-alaninium) 4,4'-biphenyldisulfonate
;
loop_
_publ_author_name
  'Liao, Cheng-Zhu'
  'Feng, Xiao-Long'
  'Yao, Jun-Hua'
  'Cai, Jiwen'
_chemical_name_common  (BPDS)(\b-Alanine)2
_chemical_formula_moiety  '2C3 H8 O2 N + , C12 H8 O6 S2 2-'
_chemical_formula_sum  'C18 H24 N2 O10 S2'
_chemical_formula_weight  492.51
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.4565(5)
_cell_length_b  7.3922(7)
_cell_length_c  13.4798(12)
_cell_angle_alpha  99.197(2)
_cell_angle_beta  90.039(2)
_cell_angle_gamma  101.465(2)
_cell_volume  525.72(8)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.556
_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
  S1  .34022(8)  .73526(6)  .87770(3)  .03136(19) Uani d . 1 . . S
  O1  .5200(3)  .90895(18)  .88008(10)  .0425(4) Uani d . 1 . . O
  O2  .1284(3)  .7577(3)  .93856(12)  .0708(6) Uani d . 1 . . O
  O3  .4589(3)  .58485(19)  .89754(11)  .0502(4) Uani d . 1 . . O
  O4  -.0809(3)  .0222(2)  .62283(10)  .0480(4) Uani d . 1 . . O
  O5  .2932(3)  .1153(2)  .56096(11)  .0497(4) Uani d . 1 . . O
  N1  .2312(3)  .2104(2)  .91989(12)  .0351(4) Uani d . 1 . . N
  C1  .0455(3)  .5358(2)  .55299(12)  .0260(4) Uani d . 1 . . C
  C2  .2886(3)  .6392(3)  .57528(13)  .0340(4) Uani d . 1 . . C
  C3  .3752(3)  .7031(3)  .67359(13)  .0328(4) Uani d . 1 . . C
  C4  .2204(3)  .6669(2)  .75212(12)  .0267(3) Uani d . 1 . . C
  C5  -.0238(3)  .5687(3)  .73227(13)  .0334(4) Uani d . 1 . . C
  C6  -.1078(3)  .5023(3)  .63366(13)  .0340(4) Uani d . 1 . . C
  C7  .0887(4)  .1514(3)  .82206(13)  .0348(4) Uani d . 1 . . C
  C8  .2660(4)  .1699(3)  .73636(13)  .0334(4) Uani d . 1 . . C
  C9  .1420(3)  .0957(2)  .63457(14)  .0337(4) Uani d . 1 . . C
  H6  .013(4)  .035(3)  .8193(17)  .043(6) Uiso d . 1 . . H
  H7  .396(4)  .109(3)  .7410(17)  .044(6) Uiso d . 1 . . H
  H1  .405(5)  .674(3)  .5251(19)  .053(7) Uiso d . 1 . . H
  H2  .527(5)  .758(4)  .682(2)  .056(7) Uiso d . 1 . . H
  H8  .346(4)  .302(3)  .7339(17)  .043(6) Uiso d . 1 . . H
  H5  -.033(4)  .226(3)  .8208(17)  .043(6) Uiso d . 1 . . H
  H3  -.128(5)  .544(3)  .781(2)  .058(7) Uiso d . 1 . . H
  H4  -.272(5)  .435(4)  .624(2)  .059(7) Uiso d . 1 . . H
  H10  .311(5)  .324(4)  .9204(19)  .053(7) Uiso d . 1 . . H
  H11  .125(5)  .207(4)  .970(2)  .061(7) Uiso d . 1 . . H
  H12  .337(5)  .135(4)  .930(2)  .051(7) Uiso d . 1 . . H
  H9  .210(7)  .066(5)  .505(3)  .093(11) 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
  S1  .0323(3)  .0377(3)  .0211(3)  .00322(18)  -.00409(16)  .00093(17)
  O1  .0506(8)  .0344(7)  .0366(7)  -.0008(6)  -.0122(6)  -.0003(5)
  O2  .0422(8)  .1261(16)  .0305(8)  .0061(9)  .0054(6)  -.0140(9)
  O3  .0652(10)  .0391(8)  .0447(8)  .0030(7)  -.0249(7)  .0115(6)
  O4  .0419(8)  .0637(9)  .0304(7)  -.0058(7)  -.0009(6)  .0041(6)
  O5  .0487(8)  .0643(10)  .0270(7)  -.0072(7)  .0048(6)  .0038(6)
  N1  .0418(9)  .0353(8)  .0256(8)  .0042(7)  .0002(6)  .0019(6)
  C1  .0273(8)  .0266(8)  .0233(8)  .0052(6)  -.0015(6)  .0024(6)
  C2  .0322(9)  .0392(9)  .0254(8)  -.0022(7)  .0029(7)  .0014(7)
  C3  .0278(9)  .0363(9)  .0288(9)  -.0021(7)  -.0011(7)  -.0001(7)
  C4  .0290(8)  .0280(8)  .0229(8)  .0070(6)  -.0029(6)  .0017(6)
  C5  .0281(8)  .0469(10)  .0236(8)  .0038(7)  .0015(6)  .0054(7)
  C6  .0240(8)  .0480(10)  .0265(9)  .0009(7)  -.0016(6)  .0034(7)
  C7  .0349(9)  .0402(10)  .0267(9)  .0021(8)  -.0016(7)  .0046(7)
  C8  .0355(9)  .0350(9)  .0272(9)  .0028(7)  .0000(7)  .0025(7)
  C9  .0408(10)  .0304(8)  .0276(9)  .0020(7)  .0000(7)  .0041(6)
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 O2 . 1.4387(16) no
  S1 O1 . 1.4484(14) no
  S1 O3 . 1.4522(15) no
  S1 C4 . 1.7725(16) no
  O4 C9 . 1.228(2) no
  O5 C9 . 1.298(2) no
  N1 C7 . 1.488(2) no
  C1 C6 . 1.396(2) no
  C1 C2 . 1.399(2) no
  C1 C1 2_566 1.490(3) no
  C2 C3 . 1.383(3) no
  C3 C4 . 1.381(2) no
  C4 C5 . 1.388(2) no
  C5 C6 . 1.385(2) no
  C7 C8 . 1.513(2) no
  C8 C9 . 1.501(2) no
  N1 H10 .  .86(3) N
  N1 H11 .  .89(3) N
  N1 H12 .  .90(3) N
  C2 H1 .  .96(3) N
  C3 H2 .  .84(3) N
  C5 H3 .  .89(3) N
  C6 H4 .  .93(3) N
  C7 H6 .  .87(2) N
  C7 H5 .  .95(2) N
  C8 H7 .  .92(2) N
  C8 H8 .  .99(2) N
_cod_database_code 2012240