Benzene-1,3,5-tricarboxylic acid–pyridinium-2-olate (1/3)
Campos-Gaxiola, José J.; Zamora Falcon, Felipe; Corral Higuera, Ramón; Höpfl, Herbert; Cruz-Enríquez, Adriana; Acta Crystallographica Section E 70 (2014) o453–o454; doi:10.1107/S1600536814005534

data_2239261
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic acid--pyridinium-2-olate (1/3)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o453
_journal_page_last               o454
_journal_paper_doi               10.1107/S1600536814005534
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H6 O6, 3C5 H5 N O'
_chemical_formula_moiety         'C9 H6 O6, 3(C5 H5 N O)'
_chemical_formula_sum            'C24 H21 N3 O9'
_chemical_formula_weight         495.44
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--pyridin-1-ium-4-olate (1/3)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.344(2)
_cell_length_b                   25.993(5)
_cell_length_c                   6.7047(10)
_cell_measurement_reflns_used    4866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.84
_cell_volume                     2217.9(6)
_computing_cell_refinement       '<i>SAINT-Plus-NT</i> (Bruker 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT-Plus-NT</i> (Bruker 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12173
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0394P)^2^+2.5063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2354
_reflns_number_total             2433
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2712sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2217.8(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2239261
_cod_database_fobs_code          2239261