Propane-1,3-diaminium pyridine-2,3-dicarboxylate monohydrate
Manteghi, Faranak; Ghadermazi, Mohammad; Aghabozorg, Hossein; Acta Crystallographica Section E 63 (2007) o2809–o2809; doi:10.1107/S1600536807021368

data_2213828
_publ_section_title
;
 Propane-1,3-diaminium pyridine-2,3-dicarboxylate monohydrate
;
_journal_coeditor_code           HK2241
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2809
_journal_page_last               o2809
_journal_paper_doi               10.1107/S1600536807021368
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H12 N2 2+ , C7 H3 N O4 2- , H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+ , C7 H3 N O4 2- , H2 O'
_chemical_formula_sum            'C10 H17 N3 O5'
_chemical_formula_weight         259.27
_chemical_name_systematic
;
Propane-1,3-diaminium pyridine-2,3-dicarboxylate 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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.9890(10)
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                100.8830(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4274(5)
_cell_length_b                   8.6176(5)
_cell_length_c                   10.7314(7)
_cell_measurement_reflns_used    265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     604.81(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6110
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0478P)^2^+0.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2467
_reflns_number_total             2897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2241.cif
_cod_data_source_block           I
_cod_database_code               2213828
_cod_database_fobs_code          2213828