3-Hydroxyanthranilic Acid Hydrochloride
Okabe, N.; Shimosaki, A.; Miura, J.; Acta Crystallographica Section C 52 (1996) 2345–2347; doi:10.1107/S0108270196003368

data_2005434
_publ_section_title
;
 3-Hydroxyanthranilic Acid Hydrochloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2345
_journal_page_last               2347
_journal_paper_doi               10.1107/S0108270196003368
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C7 H8 N1 O3 1+, Cl 1-'
_chemical_formula_moiety         'C6 H3 (O H)(C O2 H) N H3 1+, Cl 1-'
_chemical_formula_sum            'C7 H8 Cl N O3'
_chemical_formula_weight         189.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.84(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.470(2)
_cell_length_b                   17.568(2)
_cell_length_c                   10.183(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      13.5
_cell_volume                     792.2(4)
_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, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2118
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     109
_refine_ls_number_reflns         808
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          808
_reflns_number_total             1889
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        792.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H8 Cl1 N1 O3'
_cod_database_code               2005434