Structure of 5-amino-1,3,4-thiadiazole-2-sulfonamide, an inhibitor of the enzyme carbonic anhydrase
Pedregosa, J. C.; Alzuet, G.; Borrás, J.; Fustero, S.; García-Granda, S.; Díaz, M. R.; Acta Crystallographica Section C 49 (1993) 630–633; doi:10.1107/S0108270192007467

data_2001924
_publ_section_title
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 Structure of 5-amino-1,3,4-thiadiazole-2-sulfonamide, an inhibitor of
 the enzyme carbonic anhydrase
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              630
_journal_page_last               633
_journal_paper_doi               10.1107/S0108270192007467
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C2 H4 N4 O2 S2'
_chemical_formula_weight         180.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 95.690(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.5160(2)
_cell_length_b                   10.536(2)
_cell_length_c                   8.342(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     657.3(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4064
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.99-1.02
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    72.0
_exptl_absorpt_correction_T_max  1.20
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.032
_refine_diff_density_min         -0.60
_refine_ls_goodness_of_fit_obs   9.04
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1580
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.00010F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1580
_reflns_number_total             1911
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1011.cif
_cod_data_source_block           li1011_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.00010F~o~^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^2^(F~o~)+0.00010F~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        657.4(2)
_cod_database_code               2001924