<i>p</i>-Arsanilic Acid, a Redetermination
Nuttall, R. H.; Hunter, W. N.; Acta Crystallographica Section C 52 (1996) 1681–1683; doi:10.1107/S010827019501657X

data_2005103
_publ_section_title
;
 <i>p</i>-Arsanilic Acid, a Redetermination
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1681
_journal_page_last               1683
_journal_paper_doi               10.1107/S010827019501657X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H8 As N O3'
_chemical_formula_weight         217.06
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 101.190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.241(2)
_cell_length_b                   6.2140(10)
_cell_length_c                   8.6430(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      21.03
_cell_volume                     381.50(13)
_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, 1988)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984); DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1014
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.75
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.66
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     99
_refine_ls_number_reflns         537
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(a+|F~o~|+c|F~o~|^2^), a = 2F~min~, c = 2/F~max~'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          537
_reflns_number_total             543
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1008.cif
_cod_data_source_block           cf1008a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(a+|F~o~|+c|F~o~|^2^), a =
2F~min~, c = 2/F~max~' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(a+|F~o~|+c|F~o~|^2^), a = 2F~min~, c = 2/F~max~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        381.50(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005103