A proton transfer compound: propane-1,3-diaminium–pyridine-2,6-dicarboxylate–pyridine-2,6-dicarboxylic acid–water (2/2/2/5)
Aghabozorg, Hossein; Ghadermazi, Mohammad; Ramezanipour, Farshid; Acta Crystallographica Section E 62 (2006) o1143–o1146; doi:10.1107/S1600536806005393

data_2208429
_publ_section_title
;
 A proton transfer compound:
 propane-1,3-diaminium--pyridine-2,6-dicarboxylate--pyridine-2,6-dicarboxylic
 acid--water (2/2/2/5)
;
_journal_coeditor_code           SU6259
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1143
_journal_page_last               o1146
_journal_paper_doi               10.1107/S1600536806005393
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'C3 H12 N2 2+, C7 H3 N O4 2-, C7 H5 N O4, 2.5H2 O'
_chemical_formula_moiety
'C3 H12 N2 2+, C7 H3 N O4 2-, C7 H5 N O4, 2.5H2 O'
_chemical_formula_sum            'C17 H25 N4 O10.5'
_chemical_formula_weight         453.41
_chemical_name_systematic
;
propane-1,3-diaminium--pyridine-2,6-dicarboxylate--pyridine-2,6-dicarboxylic
acid---water (2/2/2/5)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.64(3)
_cell_angle_beta                 90.54(3)
_cell_angle_gamma                106.54(3)
_cell_formula_units_Z            4
_cell_length_a                   7.8724(16)
_cell_length_b                   13.534(3)
_cell_length_c                   20.986(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2043.6(9)
_computing_cell_refinement       P3/PC
_computing_data_collection       'P3/PC (Siemens, 1989)'
_computing_data_reduction        P3/PC
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rebuild Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       \q/2\q
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.2466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8323
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0007P)^2^+1.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3755
_reflns_number_total             7768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2043.5(7)
_cod_original_formula_sum        'C17 H25 N4 O10.50'
_cod_database_code               2208429
_cod_database_fobs_code          2208429