Molecular Co-Crystals of Carboxylic Acids. 23. The 1:1 Adducts of 3-Amino-1<i>H</i>-1,2,4-triazole with 5-Nitrosalicylic Acid and 3,5-Dinitrosalicylic Acid
Smith, G.; Lynch, D. E.; Byriel, K. A.; Kennard, C. H. L.; Acta Crystallographica Section C 52 (1996) 231–235; doi:10.1107/S0108270195010602

data_2004346
_publ_section_title
;
 Molecular Co-Crystals of Carboxylic Acids. 23. The 1:1 Adducts of
 3-Amino-1<i>H</i>-1,2,4-triazole with 5-Nitrosalicylic Acid and
 3,5-Dinitrosalicylic Acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              231
_journal_page_last               235
_journal_paper_doi               10.1107/S0108270195010602
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C2 H5 N4 1+ , C7 H4 N O5 1-'
_chemical_formula_sum            'C9 H9 N5 O5'
_chemical_formula_weight         267.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.307(2)
_cell_length_b                   12.327(1)
_cell_length_c                   12.330(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1093.3(4)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'PLATON92 (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_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  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   '\y scan (Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         1355
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + (0.045P)^2^ + 0.37P]
where P = [max(F~o~^2^,0) + 2F~o~^2^]/3
;
_refine_ls_wR_factor_obs         0.091
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_reflns_observed_criterion       I>2.0\s(I)
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_cod_database_code               2004346