4-[4-Amino-5-(4-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]pyridinium 2,4,5-tricarboxybenzoate
Jing-Jing Liu; Ming-Xing Li; Min Shao; Xiang He; Acta Crystallographica Section E 63 (2007) o4883–o4883; doi:10.1107/S1600536807059351

data_2216220
_publ_section_title
;
 4-[4-Amino-5-(4-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]pyridinium
 2,4,5-tricarboxybenzoate
;
_journal_coeditor_code           AT2483
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4883
_journal_page_last               o4883
_journal_paper_doi               10.1107/S1600536807059351
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H16 N6 O8'
_chemical_formula_moiety         'C22 H16 N6 O8'
_chemical_formula_sum            'C22 H16 N6 O8'
_chemical_formula_weight         492.41
_chemical_name_systematic
;
4-[4-Amino-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]pyridinium
2,4,5-tricarboxybenzoate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 78.135(6)
_cell_angle_gamma                76.979(6)
_cell_formula_units_Z            2
_cell_length_a                   9.669(4)
_cell_length_b                   9.892(4)
_cell_length_c                   11.557(5)
_cell_measurement_reflns_used    1502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.126
_cell_measurement_theta_min      2.188
_cell_volume                     1040.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5424
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
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_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                2547
_reflns_number_total             3616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2483.cif
_cod_data_source_block           I
_cod_original_cell_volume        1040.7(8)
_cod_database_code               2216220
_cod_database_fobs_code          2216220