2,3-Diaminopyridinium sorbate–sorbic acid (1/1)
Hemamalini, Madhukar; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o186–; doi:10.1107/S1600536811053025

data_2233178
_publ_section_title
;
 2,3-Diaminopyridinium sorbate--sorbic acid (1/1)
;
_journal_coeditor_code           HB6558
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o186
_journal_paper_doi               10.1107/S1600536811053025
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C5 H8 N3 +, C6 H7 O2 -, C6 H8 O2'
_chemical_formula_moiety         'C5 H8 N3 +, C6 H7 O2 -, C6 H8 O2'
_chemical_formula_sum            'C17 H23 N3 O4'
_chemical_formula_weight         333.38
_chemical_name_common
;
2,3-Diaminopyridinium sorbate--sorbic acid (1/1)
;
_chemical_name_systematic
;
2,3-Diaminopyridinium hexa-2,4-dienoate--hexa-2,4-dienoic acid (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1636(17)
_cell_length_b                   9.6538(10)
_cell_length_c                   12.6887(13)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.51
_cell_volume                     1824.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_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
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27805
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max_lt       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^)+(0.0631P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2898
_reflns_number_total             5345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6558.cif
_cod_data_source_block           I
_cod_original_cell_volume        1824.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233178
_cod_database_fobs_code          2233178