Benzene-1,3,5-tricarboxylic acid–5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1)
Meng, Gao-Xiang; Ding, Hao; Feng, Ya-Min; Zhu, Jian-Hui; Yang, He-Lin; Acta Crystallographica Section E 67 (2011) o1620–; doi:10.1107/S1600536811021490

data_2230888
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic
 acid--5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1)
;
_journal_coeditor_code           TK2753
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1620
_journal_paper_doi               10.1107/S1600536811021490
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H5 N5, C9 H6 O6'
_chemical_formula_moiety         'C6 H5 N5, C9 H6 O6'
_chemical_formula_sum            'C15 H11 N5 O6'
_chemical_formula_weight         357.29
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic
acid--5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1)
;
_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
_cell_angle_alpha                94.336(2)
_cell_angle_beta                 95.5840(10)
_cell_angle_gamma                98.465(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6596(8)
_cell_length_b                   8.7374(9)
_cell_length_c                   11.3931(11)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_cell_volume                     747.46(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7554
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.288
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.5688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2438
_reflns_number_total             2770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2753.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2230888
_cod_database_fobs_code          2230888