#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008316.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_2008316
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  697
_journal_page_last  698
_publ_section_title
;
A Schiff base formed from sulfanilic
 acid and dimethylformamide
;
loop_
_publ_author_name
  'Hempel, Andrew'
  'Camerman, Norman'
  'Mastropaolo, Donald'
  'Camerman, Arthur'
_chemical_formula_moiety  'C9 H12 N2 O3 S , H2 O'
_chemical_formula_sum  'C9 H14 N2 O4 S'
_chemical_formula_weight  246.28
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.8512(2)
_cell_length_b  13.0410(6)
_cell_length_c  14.8412(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1132.47(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.444
_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 1.55037(8) 0.50044(4) 1.07172(4) 0.04144(17) Uani d . 1 . . S
  O1 1.4792(5) 0.57835(19) 0.71632(17) 0.0702(6) Uani d . 1 . . O
  O2 1.4309(3) 0.48183(14) 0.98858(13) 0.0632(5) Uani d . 1 . . O
  O3 1.4638(3) 0.44201(13) 1.14745(14) 0.0604(5) Uani d . 1 . . O
  O4 1.7963(2) 0.49068(14) 1.06204(11) 0.0523(4) Uani d . 1 . . O
  N1 1.3491(3) 0.93850(15) 1.15444(14) 0.0432(5) Uani d . 1 . . N
  N2 1.4000(4) 1.11307(15) 1.13277(15) 0.0493(5) Uani d . 1 . . N
  C1 1.4996(3) 0.63143(15) 1.09872(14) 0.0380(5) Uani d . 1 . . C
  C2 1.6609(4) 0.70505(16) 1.07961(16) 0.0414(5) Uani d . 1 . . C
  C3 1.6155(4) 0.80762(18) 1.09895(17) 0.0430(6) Uani d . 1 . . C
  C4 1.4104(3) 0.83491(17) 1.13749(15) 0.0384(5) Uani d . 1 . . C
  C5 1.2509(4) 0.76092(19) 1.15855(18) 0.0494(6) Uani d . 1 . . C
  C6 1.2949(4) 0.65893(19) 1.13890(18) 0.0483(6) Uani d . 1 . . C
  C7 1.4547(4) 1.01726(17) 1.11932(15) 0.0442(5) Uani d . 1 . . C
  C8 1.2001(7) 1.1439(3) 1.1838(3) 0.0700(9) Uani d . 1 . . C
  C9 1.5248(8) 1.1927(3) 1.0843(3) 0.0808(10) Uani d . 1 . . C
  H1 1.231(4) 0.9499(19) 1.1911(17) 0.045(7) Uiso d . 1 . . H
  H2 1.802(4) 0.6874(18) 1.0521(16) 0.044(6) Uiso d . 1 . . H
  H3 1.734(4) 0.8530(19) 1.0860(18) 0.060(8) Uiso d . 1 . . H
  H5 1.098(4) 0.7844(19) 1.1881(17) 0.052(7) Uiso d . 1 . . H
  H6 1.175(4) 0.6080(19) 1.1498(19) 0.055(7) Uiso d . 1 . . H
  H7 1.583(4) 0.998(2) 1.0826(18) 0.056(7) Uiso d . 1 . . H
  H8A 1.193(7) 1.105(3) 1.239(3) 0.115(14) Uiso d . 1 . . H
  H8B 1.052(11) 1.118(5) 1.153(6) 0.21(3) Uiso d . 1 . . H
  H8C 1.199(7) 1.209(4) 1.195(3) 0.105(13) Uiso d . 1 . . H
  H9A 1.666(7) 1.164(3) 1.052(3) 0.108(12) Uiso d . 1 . . H
  H9B 1.597(6) 1.231(3) 1.125(3) 0.097(13) Uiso d . 1 . . H
  H9C 1.398(7) 1.229(3) 1.053(3) 0.104(12) Uiso d . 1 . . H
  H11 1.556(7) 0.568(3) 0.673(3) 0.106(17) Uiso d . 1 . . H
  H12 1.363(10) 0.576(4) 0.702(3) 0.127(19) 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 0.0378(3) 0.0376(3) 0.0489(3) 0.0049(3) 0.0015(2) -0.0032(3)
  O1 0.0541(12) 0.0908(16) 0.0656(14) 0.0028(11) -0.0136(12) -0.0271(12)
  O2 0.0651(10) 0.0554(11) 0.0692(12) 0.0101(9) -0.0207(9) -0.0217(9)
  O3 0.0612(10) 0.0453(9) 0.0746(12) 0.0062(8) 0.0184(10) 0.0123(9)
  O4 0.0404(7) 0.0575(10) 0.0591(10) 0.0112(8) 0.0058(7) -0.0040(9)
  N1 0.0450(10) 0.0412(11) 0.0433(11) 0.0014(9) 0.0042(10) -0.0059(9)
  N2 0.0580(12) 0.0375(11) 0.0525(12) 0.0048(9) -0.0049(10) -0.0069(9)
  C1 0.0404(12) 0.0361(11) 0.0376(11) 0.0027(9) 0.0011(9) -0.0014(9)
  C2 0.0369(11) 0.0433(13) 0.0439(13) 0.0010(9) 0.0057(11) -0.0010(10)
  C3 0.0410(11) 0.0396(12) 0.0483(13) -0.0071(10) 0.0038(10) 0.0034(10)
  C4 0.0426(11) 0.0369(12) 0.0357(11) 0.0023(9) -0.0003(10) -0.0039(9)
  C5 0.0449(12) 0.0446(13) 0.0586(15) 0.0034(10) 0.0148(12) -0.0084(12)
  C6 0.0418(11) 0.0419(13) 0.0611(15) -0.0014(10) 0.0147(12) -0.0035(12)
  C7 0.0471(11) 0.0410(14) 0.0446(13) 0.0036(11) -0.0054(11) -0.0040(10)
  C8 0.081(2) 0.0577(19) 0.071(2) 0.0207(16) 0.0046(18) -0.0203(17)
  C9 0.093(3) 0.0419(16) 0.108(3) -0.0036(17) 0.007(3) 0.0028(18)
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 . 1.4388(18) ?
  S1 O3 . 1.4493(19) ?
  S1 O4 . 1.4518(15) ?
  S1 C1 . 1.780(2) ?
  O1 H11 . 0.79(4) ?
  O1 H12 . 0.71(5) ?
  N1 C7 . 1.307(3) ?
  N1 C4 . 1.420(3) ?
  N1 H1 . 0.89(3) ?
  N2 C7 . 1.305(3) ?
  N2 C8 . 1.450(4) ?
  N2 C9 . 1.460(4) ?
  C1 C2 . 1.376(3) ?
  C1 C6 . 1.385(3) ?
  C2 C3 . 1.394(3) ?
  C2 H2 . 0.95(2) ?
  C3 C4 . 1.376(3) ?
  C3 H3 . 0.93(3) ?
  C4 C5 . 1.378(3) ?
  C5 C6 . 1.386(3) ?
  C5 H5 . 1.04(3) ?
  C6 H6 . 0.98(3) ?
  C7 H7 . 0.96(3) ?
  C8 H8A . 0.96(5) ?
  C8 H8B . 1.03(7) ?
  C8 H8C . 0.87(5) ?
  C9 H9A . 1.02(4) ?
  C9 H9B . 0.89(4) ?
  C9 H9C . 1.00(4) ?
_cod_database_code 2008316