4-(4-Hydroxy-3,5-dimethylphenylazo)benzenesulfonic Acid
Ehlinger, N.; Perrin, M.; Acta Crystallographica Section C 51 (1995) 1846–1849; doi:10.1107/S0108270195002496

data_2003945
_publ_section_title
;
 4-(4-Hydroxy-3,5-dimethylphenylazo)benzenesulfonic Acid
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1846
_journal_page_last               1849
_journal_paper_doi               10.1107/S0108270195002496
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'slow evaporation of water solution'
_chemical_formula_moiety         'C14 H14 N2 O4 S , H2 O'
_chemical_formula_sum            'C14 H16 N2 O5 S'
_chemical_formula_weight         324.35
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 101.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.586(2)
_cell_length_b                   8.583(1)
_cell_length_c                   12.186(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      51
_cell_measurement_theta_min      15
_cell_volume                     1493.2(4)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6239
_diffrn_reflns_theta_max         73
_diffrn_standards_decay_%        -6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.994
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2972
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/{\s(F~o~^2^)+[0.0225(F~o~^2^+2F~c~^2^)]^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1077
_reflns_number_observed          2106
_reflns_number_total             2972
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1174.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{\s(F~o~^2^)+[0.0225(F~o~^2^+2F~c~^2^)]^2^}' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w =
1/{\s(F~o~^2^)+[0.0225(F~o~^2^+2F~c~^2^)]^2^}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1493.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003945