#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101547.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_8101547
loop_
_publ_author_name
'Schreuer, Jürgen'
_publ_section_title
;
Crystal structure of ammonium sulfanilate hydrate, NH4H₂NC₆H4SO₃ 
· H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              315
_journal_page_last               316
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'N H4 H2 N C6 H4 S O3 (H2 O)'
_chemical_formula_sum            'C6 H12 N2 O4 S'
_chemical_formula_weight         208.24
_chemical_name_common            'ammonium sulfanilate hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.317(2)
_cell_length_b                   7.562(2)
_cell_length_c                   11.827(2)
_cell_measurement_temperature    293(2)
_cell_volume                     955.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.447
_refine_ls_R_factor_obs          0.0314
_refine_ls_wR_factor_obs         0.0811
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101547
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.72765(4) 0.22906(6) 0.97379(4) 0.03424(19) Uani 1 d . . .
O1 O 0.66154(12) 0.3964(2) 0.96989(13) 0.0483(4) Uani 1 d . . .
O2 O 0.71807(14) 0.1703(2) 0.85486(13) 0.0545(4) Uani 1 d . . .
O3 O 0.68777(14) 0.0968(2) 1.04211(15) 0.0619(5) Uani 1 d . . .
C1 C 0.88639(16) 0.2726(2) 1.05009(15) 0.0298(4) Uani 1 d . . .
C2 C 0.97527(18) 0.2382(3) 0.99638(18) 0.0426(5) Uani 1 d . . .
C3 C 1.09931(19) 0.2764(3) 1.05487(19) 0.0455(5) Uani 1 d . . .
C4 C 1.13699(16) 0.3511(2) 1.16823(16) 0.0327(4) Uani 1 d . . .
C5 C 1.04712(18) 0.3840(3) 1.22208(17) 0.0388(5) Uani 1 d . . .
C6 C 0.92310(18) 0.3457(3) 1.16382(17) 0.0392(5) Uani 1 d . . .
N N 1.26366(16) 0.3876(3) 1.22857(18) 0.0420(4) Uani 1 d . . .
H1 H 0.948(2) 0.190(4) 0.923(2) 0.066(7) Uiso 1 d . . .
H2 H 1.160(2) 0.251(3) 1.016(2) 0.063(7) Uiso 1 d . . .
H3 H 1.072(2) 0.434(3) 1.298(2) 0.053(6) Uiso 1 d . . .
H4 H 0.864(2) 0.370(3) 1.202(2) 0.054(6) Uiso 1 d . . .
H5 H 1.302(2) 0.415(4) 1.180(2) 0.063(8) Uiso 1 d . . .
H6 H 1.271(2) 0.469(4) 1.283(2) 0.063(8) Uiso 1 d . . .
N1A N 0.39757(18) 0.0636(3) 0.33429(18) 0.0437(4) Uani 1 d . . .
H1A H 0.480(3) 0.080(4) 0.360(2) 0.065(8) Uiso 1 d . . .
H2A H 0.375(3) -0.011(4) 0.273(3) 0.074(9) Uiso 1 d . . .
H3A H 0.362(3) 0.166(4) 0.308(2) 0.065(8) Uiso 1 d . . .
H4A H 0.368(3) 0.027(5) 0.396(3) 0.090(10) Uiso 1 d . . .
O1W O 0.4564(3) 0.1981(3) 0.0962(3) 0.0915(8) Uani 1 d . . .
H1W H 0.412(3) 0.128(5) 0.063(3) 0.084(12) Uiso 1 d . . .
H2W H 0.520(4) 0.173(5) 0.089(3) 0.091(12) Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O2 1.4448(15) . ?
S O3 1.4481(16) . ?
S O1 1.4627(15) . ?
S C1 1.7562(18) . ?
C1 C2 1.380(3) . ?
C1 C6 1.386(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.388(3) . ?
C4 N 1.403(2) . ?
C5 C6 1.376(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122169
