4-Carbamoylpiperidinium 2-carboxybenzoate–benzene-1,2-dicarboxylic acid (1/1)
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 67 (2011) o566–; doi:10.1107/S1600536811003825

data_2229542
_publ_section_title
;
 4-Carbamoylpiperidinium 2-carboxybenzoate--benzene-1,2-dicarboxylic
 acid (1/1)
;
_journal_coeditor_code           WN2419
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o566
_journal_paper_doi               10.1107/S1600536811003825
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H13 N2 O +, C8 H5 O4 -, C8 H6 O4'
_chemical_formula_moiety         'C6 H13 N2 O +, C8 H5 O4 -, C8 H6 O4'
_chemical_formula_sum            'C22 H24 N2 O9'
_chemical_formula_weight         460.43
_chemical_name_common
'isonipecotamide hydrogen phthalate-phthalic acid adduct'
_chemical_name_systematic
;
4-Carbamoylpiperidinium 2-carboxybenzoate--benzene-1,2-dicarboxylic acid (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           SHELXL97
_cell_angle_alpha                62.496(5)
_cell_angle_beta                 85.916(4)
_cell_angle_gamma                82.604(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7857(4)
_cell_length_b                   11.7907(6)
_cell_length_c                   12.3188(6)
_cell_measurement_reflns_used    6939
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.24
_cell_volume                     1122.35(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3444
_reflns_number_total             4401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        1122.36(11)
_cod_database_code               2229542
_cod_database_fobs_code          2229542