#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101515.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_8101515
loop_
_publ_author_name
'Schreuer, Jürgen'
_publ_section_title
;
Crystal structure of hydroxylammonium sulfanilate, 
(NH₃OH)H₂NC₆H₄SO₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              319
_journal_page_last               320
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '(N H3 OH) H2 N C6 H4 S O3 (H2 O)1.5'
_chemical_formula_sum            'C6 H10 N2 O4 S'
_chemical_formula_weight         206.22
_chemical_name_common            'hydroxylammonium sulfanilate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.46(3)
_cell_angle_beta                 68.71(3)
_cell_angle_gamma                81.99(3)
_cell_formula_units_Z            4
_cell_length_a                   8.597(2)
_cell_length_b                   10.033(2)
_cell_length_c                   10.914(2)
_cell_measurement_temperature    293(2)
_cell_volume                     868.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.578
_refine_ls_R_factor_obs          0.0281
_refine_ls_wR_factor_obs         0.0774
_cod_database_code               8101515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.63049(5) 0.79456(4) -0.49184(4) 0.03005(14) Uani 1 d . . .
O1S1 O 0.54044(17) 0.82418(13) -0.58025(14) 0.0437(3) Uani 1 d . . .
O2S1 O 0.78557(16) 0.85712(12) -0.53356(14) 0.0417(3) Uani 1 d . . .
O3S1 O 0.53114(18) 0.83196(13) -0.35440(13) 0.0474(4) Uani 1 d . . .
C1S1 C 0.69495(19) 0.61983(16) -0.49794(16) 0.0272(3) Uani 1 d . . .
C2S1 C 0.1352(2) 0.46682(18) 0.09289(18) 0.0362(4) Uani 1 d . . .
C3S1 C 0.1119(2) 0.60614(19) 0.09295(18) 0.0383(4) Uani 1 d . . .
C4S1 C 0.2295(2) 0.67391(17) 0.00020(17) 0.0342(4) Uani 1 d . . .
C5S1 C 0.3672(2) 0.60148(19) -0.09512(18) 0.0368(4) Uani 1 d . . .
C6S1 C 0.3910(2) 0.46193(18) -0.09534(17) 0.0344(4) Uani 1 d . . .
N1S1 N 0.2092(3) 0.81717(17) -0.0014(2) 0.0434(4) Uani 1 d . . .
H1S1 H 0.051(3) 0.420(2) 0.160(2) 0.047(6) Uiso 1 d . . .
H2S1 H 0.020(3) 0.654(2) 0.156(2) 0.048(6) Uiso 1 d . . .
H3S1 H 0.447(3) 0.647(2) -0.159(2) 0.050(6) Uiso 1 d . . .
H4S1 H 0.484(2) 0.4154(19) -0.1587(19) 0.034(5) Uiso 1 d . . .
H5S1 H 0.134(4) 0.851(3) 0.068(3) 0.077(9) Uiso 1 d . . .
H6S1 H 0.304(3) 0.843(2) -0.022(2) 0.055(7) Uiso 1 d . . .
S2 S 0.30511(5) 0.21701(4) 0.00410(4) 0.03271(15) Uani 1 d . . .
O1S2 O 0.18944(18) 0.16846(14) -0.04764(15) 0.0502(4) Uani 1 d . . .
O2S2 O 0.2650(2) 0.18576(14) 0.14219(14) 0.0555(4) Uani 1 d . . .
O3S2 O 0.47981(18) 0.17266(14) -0.07478(16) 0.0542(4) Uani 1 d . . .
C1S2 C 0.2757(2) 0.39461(16) -0.00071(16) 0.0288(4) Uani 1 d . . .
C2S2 C 0.7551(2) 0.56271(17) -0.40380(17) 0.0325(4) Uani 1 d . . .
C3S2 C 0.8193(2) 0.42726(18) -0.41502(17) 0.0345(4) Uani 1 d . . .
C4S2 C 0.82555(19) 0.34868(16) -0.52028(17) 0.0299(4) Uani 1 d . . .
C5S2 C 0.7605(2) 0.40655(18) -0.61162(18) 0.0346(4) Uani 1 d . . .
C6S2 C 0.6963(2) 0.54190(17) -0.60082(17) 0.0335(4) Uani 1 d . . .
N1S2 N 0.8912(2) 0.21131(15) -0.53025(18) 0.0385(4) Uani 1 d . . .
H1S2 H 0.757(2) 0.616(2) -0.333(2) 0.042(5) Uiso 1 d . . .
H2S2 H 0.864(3) 0.387(2) -0.356(2) 0.046(6) Uiso 1 d . . .
H3S2 H 0.762(2) 0.353(2) -0.683(2) 0.037(5) Uiso 1 d . . .
H4S2 H 0.650(3) 0.580(2) -0.662(2) 0.042(5) Uiso 1 d . . .
H5S2 H 0.912(3) 0.179(2) -0.607(3) 0.058(7) Uiso 1 d . . .
H6S2 H 0.970(3) 0.197(2) -0.507(2) 0.041(6) Uiso 1 d . . .
O1A1 O 0.09734(17) 0.91905(14) 0.80906(14) 0.0426(3) Uani 1 d . . .
N1A1 N 0.2268(2) 0.99800(17) 0.74912(17) 0.0357(3) Uani 1 d . . .
H1A1 H 0.228(3) 1.055(2) 0.813(2) 0.041(5) Uiso 1 d . . .
H2A1 H 0.204(3) 1.039(2) 0.684(2) 0.044(6) Uiso 1 d . . .
H3A1 H 0.319(3) 0.948(2) 0.715(2) 0.048(6) Uiso 1 d . . .
H4A1 H 0.130(3) 0.885(3) 0.871(3) 0.063(7) Uiso 1 d . . .
O1A2 O 0.16200(17) 0.97274(14) 0.27570(14) 0.0424(3) Uani 1 d . . .
N1A2 N 0.3024(2) 0.93705(16) 0.31355(18) 0.0361(4) Uani 1 d . . .
H1A2 H 0.388(3) 0.893(2) 0.242(2) 0.046(6) Uiso 1 d . . .
H2A2 H 0.330(3) 1.011(3) 0.336(2) 0.056(7) Uiso 1 d . . .
H3A2 H 0.254(3) 0.887(2) 0.391(2) 0.057(7) Uiso 1 d . . .
H4A2 H 0.197(3) 1.033(3) 0.228(2) 0.057(7) 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
S1 O1S1 1.4427(13) . ?
S1 O3S1 1.4598(15) . ?
S1 O2S1 1.4682(13) . ?
S1 C1S1 1.7589(16) . ?
C1S1 C6S2 1.381(2) . ?
C1S1 C2S2 1.387(2) . ?
C2S1 C3S1 1.384(3) . ?
C2S1 C1S2 1.388(3) . ?
C2S1 H1S1 0.98(2) . ?
C3S1 C4S1 1.386(3) . ?
C3S1 H2S1 0.92(2) . ?
C4S1 C5S1 1.385(3) . ?
C4S1 N1S1 1.424(2) . ?
C5S1 C6S1 1.386(3) . ?
C5S1 H3S1 0.94(2) . ?
C6S1 C1S2 1.382(2) . ?
C6S1 H4S1 0.92(2) . ?
N1S1 H5S1 0.84(3) . ?
N1S1 H6S1 0.83(3) . ?
S2 O3S2 1.4457(16) . ?
S2 O1S2 1.4501(14) . ?
S2 O2S2 1.4546(15) . ?
S2 C1S2 1.7666(17) . ?
C2S2 C3S2 1.385(2) . ?
C2S2 H1S2 0.96(2) . ?
C3S2 C4S2 1.391(3) . ?
C3S2 H2S2 0.92(2) . ?
C4S2 C5S2 1.388(2) . ?
C4S2 N1S2 1.406(2) . ?
C5S2 C6S2 1.384(2) . ?
C5S2 H3S2 0.95(2) . ?
C6S2 H4S2 0.94(2) . ?
N1S2 H5S2 0.85(3) . ?
N1S2 H6S2 0.80(2) . ?
O1A1 N1A1 1.408(2) . ?
O1A1 H4A1 0.87(3) . ?
N1A1 H1A1 0.92(2) . ?
N1A1 H2A1 0.88(2) . ?
N1A1 H3A1 0.84(2) . ?
O1A2 N1A2 1.410(2) . ?
O1A2 H4A2 0.81(3) . ?
N1A2 H1A2 0.93(2) . ?
N1A2 H2A2 0.88(3) . ?
N1A2 H3A2 0.96(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653857
