#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003442.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003442
loop_
_publ_author_name
'Mirceva, A.'
'Golic, L.'
_publ_section_title
;
 Hydroxylammonium Sulfate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              798
_journal_page_last               800
_journal_paper_doi               10.1107/S0108270194013351
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ' recrystallization of the commercial product'
_chemical_formula_moiety         'H8 N2 O6 S1'
_chemical_formula_sum            'H8 N2 O6 S'
_chemical_formula_weight         164.14
_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'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.932(2)
_cell_length_b                   7.321(2)
_cell_length_c                   10.403(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     577.9(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4180
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.09
_diffrn_standards_interval_count 165
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      1.90(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'approximately prismatic'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       'g = 2.9(3)'
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   0.363
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1578
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme: empirical'
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          1520
_reflns_number_total             1688
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            du1099.cif
_cod_data_source_block           du1099a
_cod_original_cell_volume        577.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H8 N2 O6 S1'
_cod_database_code               2003442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S .27308(2) .19217(3) .08728(2) 0.01704(6)
O(1) .2982(1) .1238(1) -.03936(7) 0.0268(2)
O(2) .4145(1) .3233(1) .15036(8) 0.0287(2)
O(3) .2766(1) .0401(1) .18056(8) 0.0287(2)
O(4) .0992(1) .2841(1) .05753(7) 0.0279(2)
O(5) .9127 .1888(1) .30823(8) 0.0269(2)
N(1) .9616(1) .0244(1) .25810(8) 0.0228(2)
O(6) .6916(1) .3230(2) .04715(8) 0.0371(3)
N(2) .5909(1) .2880(1) -.08644(8) 0.0240(2)
H(1) .966(3) -.063(3) .312(2) 0.030(4)
H(2) 1.065(3) .037(3) .245(2) 0.035(4)
H(3) .878(3) .003(3) .182(2) 0.037(4)
H(4) .977(3) .192(3) .388(2) 0.035(4)
H(5) .641(3) .212(3) -.118(2) 0.031(4)
H(6) .495(3) .247(3) -.089(2) 0.034(4)
H(7) .580(3) .388(3) -.129(2) 0.035(4)
H(8) .612(4) .318(4) .088(3) 0.052(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) S O(2) 109.54(5) yes
O(1) S O(3) 110.51(5) yes
O(1) S O(4) 109.06(4) yes
O(2) S O(3) 109.42(5) yes
O(2) S O(4) 109.71(5) yes
O(3) S O(4) 108.58(5) yes
O(5) N(1) H(1) 111(2) yes
O(5) N(1) H(2) 110.0(10) yes
O(5) N(1) H(3) 105.0(10) yes
H(1) N(1) H(2) 109(2) yes
H(1) N(1) H(3) 110(2) yes
H(2) N(1) H(3) 112(2) yes
N(1) O(5) H(4) 104(2) yes
O(6) N(2) H(5) 109.0(10) yes
O(6) N(2) H(6) 111.0(10) yes
O(6) N(2) H(7) 107.0(10) yes
H(5) N(2) H(6) 107(2) yes
H(5) N(2) H(7) 112(2) yes
H(6) N(2) H(7) 111(2) yes
N(2) O(6) H(8) 101(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O(1) 1.4761(9) yes
S O(2) 1.4771(8) yes
S O(3) 1.4717(9) yes
S O(4) 1.4841(8) yes
N(1) H(1) 0.84(2) yes
N(1) H(2) 0.87(3) yes
N(1) H(3) 0.89(2) yes
N(1) O(5) 1.4100(10) yes
O(5) H(4) 0.84(2) yes
N(2) H(5) 0.81(2) yes
N(2) H(6) 0.81(2) yes
N(2) H(7) 0.85(2) yes
N(2) O(6) 1.4100(10) yes
O(6) H(8) 0.86(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 24846