data_2009113
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1921
_journal_page_last  1923
_publ_section_title
;
2,2'-Bipyridine-5-sulfonic acid
;
loop_
_publ_author_name
  'Burrows, Andrew D.'
  'Harrington, Ross W.'
  'Mahon, Mary F.'
_chemical_formula_moiety  'C10 H8 N2 O3 S'
_chemical_formula_sum  'C10 H8 N2 O3 S'
_chemical_formula_weight  236.24
_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  6.1080(10)
_cell_length_b  7.026(2)
_cell_length_c  11.492(2)
_cell_angle_alpha  97.21(2)
_cell_angle_beta  99.23(2)
_cell_angle_gamma  96.39(2)
_cell_volume  478.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.639
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .029
_refine_ls_wR_factor_obs  .077
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1  -.01387(7)  .23960(6)  .26140(3)  .0309(2) Uani d . 1 . S
  O1  .2232(2)  .2419(2)  .26176(12)  .0507(4) Uani d . 1 . O
  O2  -.1170(2)  .0594(2)  .29147(11)  .0399(3) Uani d . 1 . O
  O3  -.0742(3)  .4074(2)  .32776(12)  .0516(4) Uani d . 1 . O
  N1  -.0660(2)  .2438(2)  -.09032(13)  .0379(4) Uani d . 1 . N
  N2  -.2132(2)  .1880(2)  -.32503(12)  .0316(3) Uani d . 1 . N
  H2  -.0940(2)  .1467(2)  -.29273(12)  .047(6) Uiso calc R 1 . H
  C1  .0047(3)  .2413(3)  .0253(2)  .0384(4) Uani d . 1 . C
  H1  .1565(3)  .2382(3)  .0507(2)  .046 Uiso calc R 1 . H
  C2  -.1317(3)  .2429(2)  .10962(14)  .0276(4) Uani d . 1 . C
  C3  -.3569(3)  .2473(3)  .0725(2)  .0424(5) Uani d . 1 . C
  H3  -.4546(3)  .2489(3)  .1267(2)  .051 Uiso calc R 1 . H
  C4  -.4344(3)  .2492(3)  -.0472(2)  .0435(5) Uani d . 1 . C
  H4  -.5856(3)  .2518(3)  -.0747(2)  .052 Uiso calc R 1 . H
  C5  -.2845(3)  .2474(2)  -.12521(14)  .0288(4) Uani d . 1 . C
  C6  -.3546(3)  .2493(2)  -.25438(14)  .0287(4) Uani d . 1 . C
  C7  -.5479(3)  .3117(3)  -.3064(2)  .0349(4) Uani d . 1 . C
  H7  -.6495(3)  .3538(3)  -.2600(2)  .042 Uiso calc R 1 . H
  C8  -.5893(3)  .3112(3)  -.4288(2)  .0385(4) Uani d . 1 . C
  H8  -.7198(3)  .3524(3)  -.4646(2)  .046 Uiso calc R 1 . H
  C9  -.4387(3)  .2501(3)  -.4974(2)  .0386(4) Uani d . 1 . C
  H9  -.4652(3)  .2508(3)  -.5793(2)  .046 Uiso calc R 1 . H
  C10  -.2485(3)  .1882(3)  -.4428(2)  .0370(4) Uani d . 1 . C
  H10  -.1444(3)  .1464(3)  -.4877(2)  .044 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  .0305(3)  .0403(3)  .0222(2)  .0091(2)  .0017(2)  .0060(2)
  O1  .0293(7)  .0864(11)  .0356(7)  .0061(7)  -.0022(5)  .0179(7)
  O2  .0435(7)  .0454(7)  .0360(7)  .0123(6)  .0103(6)  .0162(6)
  O3  .0753(10)  .0463(8)  .0320(7)  .0181(7)  .0058(7)  -.0029(6)
  N1  .0295(8)  .0599(10)  .0269(7)  .0141(7)  .0050(6)  .0092(7)
  N2  .0315(7)  .0382(8)  .0259(7)  .0091(6)  .0023(6)  .0079(6)
  C1  .0255(9)  .0639(12)  .0279(9)  .0136(8)  .0031(7)  .0097(8)
  C2  .0279(8)  .0309(8)  .0241(8)  .0064(6)  .0029(6)  .0050(6)
  C3  .0282(9)  .0734(14)  .0289(9)  .0124(9)  .0082(7)  .0117(9)
  C4  .0238(9)  .0752(14)  .0330(9)  .0113(9)  .0024(7)  .0131(9)
  C5  .0290(8)  .0313(8)  .0265(8)  .0071(6)  .0027(6)  .0059(6)
  C6  .0310(8)  .0277(8)  .0271(8)  .0039(6)  .0025(7)  .0060(6)
  C7  .0347(9)  .0361(9)  .0341(9)  .0090(7)  .0018(7)  .0071(7)
  C8  .0385(10)  .0366(9)  .0380(10)  .0061(8)  -.0066(8)  .0126(8)
  C9  .0482(11)  .0388(10)  .0260(8)  .0013(8)  -.0030(8)  .0101(7)
  C10  .0437(10)  .0422(10)  .0253(8)  .0057(8)  .0057(7)  .0062(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 O3 . . 1.4383(15) y
  S1 O1 . . 1.4460(14) y
  S1 O2 . . 1.4564(14) y
  S1 C2 . . 1.781(2) y
  N1 C1 . . 1.333(2) y
  N1 C5 . . 1.335(2) y
  N2 C10 . . 1.337(2) y
  N2 C6 . . 1.345(2) y
  C1 C2 . . 1.375(2) ?
  C2 C3 . . 1.378(2) ?
  C3 C4 . . 1.383(3) ?
  C4 C5 . . 1.381(2) ?
  C5 C6 . . 1.480(2) ?
  C6 C7 . . 1.377(2) ?
  C7 C8 . . 1.388(3) ?
  C8 C9 . . 1.373(3) ?
  C9 C10 . . 1.371(3) ?
  H2 O2 . . 2.043(2) ?
  H2 N1 . . 2.312(2) ?
  N1 N2 . . 2.667(2) ?
  C4 C7 . . 3.047(3) ?
  H2 O1 . . 2.043(2) ?
  N2 O2 . . 2.817(2) ?