4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate
Arman, Hadi D.; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1122–o1123; doi:10.1107/S1600536813016437

data_2238177
_publ_section_title
;
 4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate
;
_journal_coeditor_code           HB7093
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1122
_journal_page_last               o1123
_journal_paper_doi               10.1107/S1600536813016437
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H6 N O2 +, C10 H5 O8 -, H2 O'
_chemical_formula_moiety         'C6 H6 N O2 +, C10 H5 O8 -, H2 O'
_chemical_formula_sum            'C16 H13 N O11'
_chemical_formula_weight         395.27
_chemical_name_systematic
;
4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate
;
_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                99.560(10)
_cell_angle_beta                 114.667(8)
_cell_angle_gamma                110.283(9)
_cell_formula_units_Z            2
_cell_length_a                   9.724(2)
_cell_length_b                   10.007(2)
_cell_length_c                   10.755(2)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.3
_cell_volume                     830.7(3)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5233
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0449P)^2^+1.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                3200
_reflns_number_total             3414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7093.cif
_cod_data_source_block           I
_cod_database_code               2238177
_cod_database_fobs_code          2238177