4-Amino-benzenesulfonamide
Coles, Simon J.; Hursthouse, Michael B.; Ward, Suzanna C.; Threlfall, Terry L.; Crystal Structure Report Archive  (1999) 169–; doi:

data_1519207
_publ_section_title
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 4-Amino-benzenesulfonamide
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              169
_journal_year                    1999
_chemical_formula_sum            'C6 H8 N2 O2 S'
_chemical_formula_weight         172.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.824(2)
_cell_length_b                   12.991(3)
_cell_length_c                   7.620(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.69
_cell_volume                     748.2(3)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6936
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(fo^2^)+(0.0438p)^2^+0.2662p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                1438
_reflns_number_total             1704
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            eCrystal-169.cif
_cod_data_source_block           99scw101
_cod_depositor_comments
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Citation :
Coles, Simon J. and Hursthouse, Michael B. and Ward, Suzanna C and 
Threlfall, Terry L (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/169)

More at:
http://ecrystals.chem.soton.ac.uk/169/

The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (11 times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519207