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_2009943
_publ_section_title
;
 Monohydrates of two isomers of aminotoluenesulfonic acid
;
_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
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974); Cromer (1974)'
_cell_angle_alpha                96.660(10)
_cell_angle_beta                 93.350(10)
_cell_angle_gamma                93.830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5140(10)
_cell_length_b                   8.8170(10)
_cell_length_c                   6.0280(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      22.3
_cell_volume                     447.45(10)
_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       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1680
_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    0.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       C=0.67E-5(7)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   3.08
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1323
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.01
_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         0.039
_reflns_number_observed          1323
_reflns_number_total             1564
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1091.cif
_cod_data_source_block           cr1091_structure_1_of_2
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        447.50(10)
_cod_original_formula_sum        'C7 H11 O4 N S'
_cod_database_code               2009943