Propane-1,3-diaminium pyridine-2,5-dicarboxylate dimethyl sulfoxide monosolvate
Aghabozorg, Hossein; Bayan, Minoo; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) o610–; doi:10.1107/S1600536811004545

data_2229432
_publ_section_title
;
 Propane-1,3-diaminium pyridine-2,5-dicarboxylate dimethyl sulfoxide
 monosolvate
;
_journal_coeditor_code           JJ2074
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o610
_journal_paper_doi               10.1107/S1600536811004545
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C3 H12 N2 2+, C7 H3 N O4 2-, C2 H6 O S'
_chemical_formula_moiety         'C3 H12 N2 2+, C7 H3 N O4 2-, C2 H6 O S'
_chemical_formula_sum            'C12 H21 N3 O5 S'
_chemical_formula_weight         319.39
_chemical_name_systematic
;
Propane-1,3-diaminium pyridine-2,5-dicarboxylate dimethyl sulfoxide monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.984(2)
_cell_length_b                   10.346(2)
_cell_length_c                   12.942(3)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.60
_cell_volume                     1491.6(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12249
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0447P)^2^+0.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3380
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229432
_cod_database_fobs_code          2229432