3-Amino-4-hydroxybenzenesulfonic Acid Hemihydrate
Gunderman, B. J.; Squattrito, P. J.; Acta Crystallographica Section C 52 (1996) 940–942; doi:10.1107/S0108270195014466

data_2004699
_publ_section_title
;
 3-Amino-4-hydroxybenzenesulfonic Acid Hemihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              940
_journal_page_last               942
_journal_paper_doi               10.1107/S0108270195014466
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H7 N O4 S, 0.5H2 O'
_chemical_formula_moiety         'C6 H7 N O4 S,0.5(H2 O)'
_chemical_formula_structural     (HO(H3N)C6H3SO3)2.H2O
_chemical_formula_sum            'C6 H8 N O4.5 S'
_chemical_formula_weight         198.2
_chemical_name_systematic
;
3-amino-4-hydroxybenzenesulfonic acid hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.273(3)
_cell_length_b                   10.410(4)
_cell_length_c                   13.796(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      21.0
_cell_volume                     1592.6(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3121
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   'empirical via \y scans of three reflections'
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       3.38E-6(14)
_refine_ls_extinction_method
'Zachariasen (1968) Type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.65
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.235
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2185
_reflns_number_total             2962
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1189.cif
_cod_data_source_block           sulfonic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1592.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H8 N1 O4.5 S1 '
_cod_database_code               2004699