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_2019656
_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 H3 N3 S1 , 2C4 H6 O4'
_chemical_formula_moiety         'C2 H3 N3 S1, 2(C4 H6 O4)'
_chemical_formula_sum            'C10 H15 N3 O8 S'
_chemical_formula_weight         337.35
_chemical_name_systematic
;
2-Amino-1,3,4-thiadiazole--succinic acid (1/2)
;
_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                 96.3750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9022(3)
_cell_length_b                   5.3284(2)
_cell_length_c                   14.3267(4)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.17
_cell_volume                     902.98(5)
_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>, 2006)'
_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         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0169
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.86
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_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8670
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_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            colourless
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_refine_diff_density_min         -0.24
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_refine_ls_number_reflns         2059
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0012
_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          0.0781
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1802
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_reflns_threshold_expression     I>3\s(I)
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_cod_depositor_comments
'Adding full bibliography for 2019655--2019658.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_cod_database_fobs_code          2019656