Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole–succinic acid (1/2), 2-amino-1,3,4-thiadiazole–glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole–adipic acid (1/1)
Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan; Acta Crystallographica Section C 70 (2014) 927–933; doi:10.1107/S2053229614018269

data_2019655
_publ_section_title
;
 Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium
 hydrogen oxalate, 2-amino-1,3,4-thiadiazole--succinic acid (1/2),
 2-amino-1,3,4-thiadiazole--glutaric acid (1/1) and
 2-amino-1,3,4-thiadiazole--adipic acid (1/1)
;
_journal_coeditor_code           FM3021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              927
_journal_page_last               933
_journal_paper_doi               10.1107/S2053229614018269
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C2 H4 N3 S1 + , C2 H1 O4 -'
_chemical_formula_moiety         'C2 H4 N3 S1+, C2 H1 O4-'
_chemical_formula_sum            'C4 H5 N3 O4 S'
_chemical_formula_weight         191.2
_chemical_name_systematic
;
2-amino-1,3,4-thiadiazolium hydrogen oxalate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.9820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.68480(10)
_cell_length_b                   10.0617(2)
_cell_length_c                   18.9595(4)
_cell_measurement_reflns_used    4550
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.96
_cell_volume                     700.27(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005), PLATON (Spek, 2009) and
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6984
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.7898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
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_exptl_crystal_density_diffrn    1.8126
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
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_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       28E2(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    5
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0258
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0004I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                1856
_reflns_number_total             2031
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fm3021sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2019655--2019658.cif.'
_cod_original_formula_sum        'C4 H5 N3 O4 S1'
_cod_database_code               2019655
_cod_database_fobs_code          2019655