#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202623.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_2202623
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1790
_journal_page_last  o1792
_publ_section_title
;
Hydrogen bonding in m-carboxyphenylammonium bisulfate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Cherouana, Aouatef'
  'Bendjeddou, Lamia'
  'Benali-Cherif, Nourredine'
_chemical_name_common  'm-carboxyphenylammonium bisulfate'
_chemical_formula_moiety  'C7 H8 N1 O2 1+, H S O4 1-'
_chemical_formula_sum            'C7 H9 N O6 S'
_[local]_cod_chemical_formula_sum_orig 'C7 H9 N1 O6 S1'
_chemical_formula_structural  'C7 H9 N1 O6 S1'
_chemical_formula_iupac  'C7 H8 N1 O2 1+, H S O4 1-'
_chemical_formula_weight  235.21
_symmetry_cell_setting  monoclinic
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  11.4160(3)
_cell_length_b  10.5090(3)
_cell_length_c  7.6810(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.562(2)
_cell_angle_gamma  90.00
_cell_volume  920.57(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.697
_diffrn_ambient_temperature  293
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
  S 1.08057(3) 0.41668(3) 0.81551(4) 0.02310(13) Uani d . 1 . . S
  O6 1.03192(11) 0.54457(11) 0.79674(16) 0.0321(3) Uani d . 1 . . O
  C2 0.55502(12) 0.37274(14) 0.65857(19) 0.0238(3) Uani d . 1 . . C
  O3 1.18335(10) 0.41531(13) 0.93462(16) 0.0351(3) Uani d . 1 . . O
  N 0.79902(11) 0.60929(12) 0.66838(17) 0.0251(3) Uani d . 1 . . N
  H11 0.7559 0.6645 0.7257 0.038 Uiso calc R 1 . . H
  H12 0.8174 0.6428 0.5667 0.038 Uiso calc R 1 . . H
  H13 0.8644 0.5920 0.7314 0.038 Uiso calc R 1 . . H
  C4 0.73202(12) 0.49166(14) 0.63767(18) 0.0221(3) Uani d . 1 . . C
  O2 0.36894(10) 0.27236(12) 0.6651(2) 0.0408(3) Uani d . 1 . . O
  O5 0.98590(11) 0.33295(12) 0.89992(16) 0.0340(3) Uani d . 1 . . O
  H5 0.9711 0.3624 0.9953 0.051 Uiso calc R 1 . . H
  O4 1.09769(13) 0.35504(14) 0.65199(16) 0.0414(3) Uani d . 1 . . O
  C5 0.78403(13) 0.39216(16) 0.5513(2) 0.0285(3) Uani d . 1 . . C
  H51 0.8606 0.3992 0.5157 0.034 Uiso calc R 1 . . H
  C6 0.71984(14) 0.28176(16) 0.5188(2) 0.0330(3) Uani d . 1 . . C
  H6 0.7537 0.2139 0.4617 0.040 Uiso calc R 1 . . H
  O1 0.40013(10) 0.44931(13) 0.82109(19) 0.0395(3) Uani d . 1 . . O
  H1 0.3322 0.4370 0.8472 0.059 Uiso calc R 1 . . H
  C7 0.60533(14) 0.27223(15) 0.5710(2) 0.0291(3) Uani d . 1 . . C
  H7 0.5623 0.1986 0.5475 0.035 Uiso calc R 1 . . H
  C3 0.61902(12) 0.48396(14) 0.69359(19) 0.0232(3) Uani d . 1 . . C
  H3 0.5862 0.5512 0.7532 0.028 Uiso calc R 1 . . H
  C1 0.43239(13) 0.35927(14) 0.7140(2) 0.0266(3) Uani d . 1 . . C
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
  S 0.02055(19) 0.0274(2) 0.02172(19) 0.00378(12) 0.00483(12) -0.00036(12)
  O6 0.0343(6) 0.0289(6) 0.0335(6) 0.0066(5) 0.0055(5) 0.0050(5)
  C2 0.0179(6) 0.0261(7) 0.0275(7) -0.0009(5) 0.0029(5) 0.0019(5)
  O3 0.0196(5) 0.0535(8) 0.0322(6) 0.0049(5) 0.0016(4) 0.0019(5)
  N 0.0199(5) 0.0275(6) 0.0281(6) -0.0027(4) 0.0031(4) -0.0004(5)
  C4 0.0183(6) 0.0244(6) 0.0236(6) -0.0009(5) 0.0010(5) 0.0016(5)
  O2 0.0274(6) 0.0327(6) 0.0635(9) -0.0095(5) 0.0128(6) -0.0083(6)
  O5 0.0341(6) 0.0346(6) 0.0338(6) -0.0090(5) 0.0064(5) -0.0001(5)
  O4 0.0483(8) 0.0485(7) 0.0282(6) 0.0056(6) 0.0110(5) -0.0099(5)
  C5 0.0206(6) 0.0341(8) 0.0313(7) 0.0010(6) 0.0066(5) -0.0032(6)
  C6 0.0278(7) 0.0315(8) 0.0402(8) 0.0026(6) 0.0072(6) -0.0097(7)
  O1 0.0226(5) 0.0421(7) 0.0549(8) -0.0059(5) 0.0141(5) -0.0155(6)
  C7 0.0267(7) 0.0259(7) 0.0349(8) -0.0019(5) 0.0025(6) -0.0044(6)
  C3 0.0204(6) 0.0230(6) 0.0264(7) 0.0006(5) 0.0035(5) -0.0006(5)
  C1 0.0209(6) 0.0251(7) 0.0340(7) -0.0004(5) 0.0046(5) 0.0030(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
  S O4 . 1.4343(12) y
  S O3 . 1.4554(12) y
  S O6 . 1.4589(12) y
  S O5 . 1.5574(12) y
  C2 C7 . 1.390(2) ?
  C2 C3 . 1.398(2) ?
  C2 C1 . 1.4881(19) ?
  N C4 . 1.4672(18) ?
  N H11 . 0.8900 ?
  N H12 . 0.8900 ?
  N H13 . 0.8900 ?
  C4 C3 . 1.3801(19) ?
  C4 C5 . 1.386(2) ?
  O2 C1 . 1.2149(19) ?
  O5 H5 . 0.8200 y
  C5 C6 . 1.389(2) ?
  C5 H51 . 0.9300 ?
  C6 C7 . 1.388(2) ?
  C6 H6 . 0.9300 ?
  O1 C1 . 1.317(2) ?
  O1 H1 . 0.8200 ?
  C7 H7 . 0.9300 ?
  C3 H3 . 0.9300 ?
_cod_database_code 2202623