Molecular Co-Crystals of Carboxylic Acids. 22. The Adducts of Pyrazine-2,3-dicarboxylic Acid with 2-Aminobenzoic Acid (1:2) and 3-Aminobenzoic Acid (1:1 Dihydrate)
Smith, G.; Lynch, D. E.; Byriel, K. A.; Kennard, C. H. L.; Acta Crystallographica Section C 51 (1995) 2629–2633; doi:10.1107/S0108270195008092

data_2004280
_publ_section_title
;
 Molecular Co-Crystals of Carboxylic Acids. 22. The Adducts of
 Pyrazine-2,3-dicarboxylic Acid with 2-Aminobenzoic Acid (1:2) and
 3-Aminobenzoic Acid (1:1 Dihydrate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2629
_journal_page_last               2633
_journal_paper_doi               10.1107/S0108270195008092
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H15 N3 O8'
_chemical_formula_weight         341.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.830(1)
_cell_angle_beta                 91.460(1)
_cell_angle_gamma                100.350(2)
_cell_formula_units_Z            2
_cell_length_a                   7.892(1)
_cell_length_b                   9.490(2)
_cell_length_c                   10.115(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     744.5(2)
_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 scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4617
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -2.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2193
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~0~)^2^+(0.082P)^2^+0.04P] where
P = [max(F~o~^2^,0)+2(F~o~)^2^]/3
;
_refine_ls_wR_factor_obs         0.119
_reflns_number_observed          2193
_reflns_number_total             4325
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            kh1032.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_database_code               2004280