#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001924.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001924
loop_
_publ_author_name
'Pedregosa, J. C.'
'Alzuet, G.'
'Borr\'as, J.'
'Fustero, S.'
'Garc\'ia-Granda, S.'
'D\'iaz, M. R.'
_publ_section_title
;
 Structure of 5-amino-1,3,4-thiadiazole-2-sulfonamide, an inhibitor of
 the enzyme carbonic anhydrase
;
_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
;
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 
;
_cod_original_cell_volume        657.4(2)
_cod_database_code               2001924
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .06106(6) .19884(4) .79510(4) 3.660(10)
S(2) -.25372(5) .02382(4) .69229(5) 3.640(10)
O(1) -.2712(2) -.05670(10) .5541(2) 5.24(5)
O(2) -.1820(2) -.02360(10) .8461(2) 5.04(4)
N(1) .0268(2) .28810(10) .5069(2) 4.00(4)
N(2) -.1032(2) .19680(10) .5115(2) 3.85(4)
N(3) .2646(3) .3775(2) .6696(2) 5.21(6)
N(4) -.4406(2) .0858(2) .7101(2) 4.84(5)
C(1) .1251(2) .2992(2) .6459(2) 3.46(4)
C(2) -.1014(2) .1443(2) .6504(2) 3.27(4)
H(31) .293(3) .422(2) .593(3) 4.9(6)
H(32) .325(3) .377(2) .756(3) 5.5(6)
H(41) -.449(3) .127(2) .798(3) 5.3(6)
H(42) -.502(3) .093(2) .625(3) 6.1(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) S(1) C(1) 85.90(10) yes
N(4) S(2) O(1) 108.20(10) yes
C(2) S(2) O(1) 106.10(10) yes
C(2) S(2) N(4) 108.80(10) yes
C(2) N(2) N(1) 112.50(10) yes
N(3) C(1) S(1) 122.70(10) yes
S(2) C(2) S(1) 121.80(10) yes
N(2) C(2) S(2) 122.60(10) yes
H(32) N(3) H(31) 121.(2) yes
C(1) N(3) H(32) 120.(2) yes
H(42) N(4) S(2) 114.(2) yes
O(2) S(2) O(1) 120.90(10) yes
N(4) S(2) O(2) 108.70(10) yes
C(2) S(2) O(2) 103.60(10) yes
C(1) N(1) N(2) 112.10(10) yes
N(1) C(1) S(1) 114.00(10) yes
N(3) C(1) N(1) 123.3(2) yes
N(2) C(2) S(1) 115.50(10) yes
C(1) N(3) H(31) 119.0(10) yes
H(41) N(4) S(2) 116.(2) yes
H(42) N(4) H(41) 128.(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.737(2) yes
S(2) O(1) 1.4270(10) yes
S(2) N(4) 1.569(2) yes
N(1) N(2) 1.375(2) yes
N(2) C(2) 1.283(2) yes
N(3) H(31) 0.84(2) yes
N(4) H(41) 0.86(2) yes
S(1) C(2) 1.7280(10) yes
S(2) O(2) 1.4320(10) yes
S(2) C(2) 1.767(2) yes
N(1) C(1) 1.317(2) yes
N(3) C(1) 1.333(2) yes
N(3) H(32) 0.81(2) yes
N(4) H(42) 0.81(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 84724
