Monohydrates of two isomers of aminotoluenesulfonic acid
Shubnell, A. J.; Squattrito, P. J.; Acta Crystallographica Section C 50 (1994) 1296–1299; doi:10.1107/S0108270193012077

data_2009944
_publ_section_title
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 Monohydrates of two isomers of aminotoluenesulfonic acid
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1296
_journal_page_last               1299
_journal_paper_doi               10.1107/S0108270193012077
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C7 H9 N O3 S , H2 O'
_chemical_formula_sum            'C7 H11 N O4 S'
_chemical_formula_weight         205.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974); Cromer (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.930(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.365(3)
_cell_length_b                   9.142(2)
_cell_length_c                   17.6710(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      23.6
_cell_volume                     1822.6(6)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1800
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        'none within intensity statistics'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       C=0.142E-5(8)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   2.65
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1249
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.08
_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         0.038
_reflns_number_observed          1249
_reflns_number_total             1703
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1091.cif
_cod_data_source_block           cr1091_structure_2_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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 
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_cod_original_cell_volume        1822.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009944