Piperazinediium pyridine-2,5-dicarboxylate dihydrate
Sheshmani, Shabnam; Aghabozorg, Hossein; Ghadermazi, Mohammad; Acta Crystallographica Section E 63 (2007) o2869–o2869; doi:10.1107/S1600536807021538

data_2213827
_publ_section_title
;
 Piperazinediium pyridine-2,5-dicarboxylate dihydrate
;
_journal_coeditor_code           HK2240
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2869
_journal_page_last               o2869
_journal_paper_doi               10.1107/S1600536807021538
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H12 N2 2+, C7 H3 N O4 2-, 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, C7 H3 N O4 2-, 2(H2 O)'
_chemical_formula_sum            'C11 H19 N3 O6'
_chemical_formula_weight         289.29
_chemical_name_systematic
;
Piperazinediium pyridine-2,5-dicarboxylate dihydrate
;
_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                64.181(2)
_cell_angle_beta                 77.479(2)
_cell_angle_gamma                69.794(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0673(6)
_cell_length_b                   9.9909(9)
_cell_length_c                   11.2827(10)
_cell_measurement_reflns_used    189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     670.92(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEXII (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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6675
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0683P)^2^+0.2024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                2716
_reflns_number_total             3200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2240.cif
_cod_data_source_block           I
_cod_database_code               2213827
_cod_database_fobs_code          2213827