Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
Sheshmani, Shabnam; Ghadermazi, Mohammad; Aghabozorg, Hossein; Acta Crystallographica Section E 62 (2006) o3620–o3622; doi:10.1107/S1600536806029011

data_2210277
_publ_section_title
;
 Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
;
_journal_coeditor_code           HK2087
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3620
_journal_page_last               o3622
_journal_paper_doi               10.1107/S1600536806029011
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H12 N2 2+, 2C7 H4 N O4 -, 3H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, 2C7 H4 N O4 -, 3H2 O'
_chemical_formula_sum            'C18 H26 N4 O11'
_chemical_formula_weight         474.43
_chemical_name_systematic
;
Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.795(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.966(3)
_cell_length_b                   13.406(2)
_cell_length_c                   10.3516(17)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.65
_cell_volume                     2063.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9040
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+3.9531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                1656
_reflns_number_total             2034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210277
_cod_database_fobs_code          2210277