2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')aluminate(III) trihydrate
Soleimannejad, Janet; Aghabozorg, Hossein; Mohammadzadeh, Yaghoub; Hooshmand, Shabnam; Acta Crystallographica Section E 64 (2008) m870–m871; doi:10.1107/S1600536808015973

data_2218829
_publ_section_title
;2-(2-Pyridyl)pyridinium
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')aluminate(III)
 trihydrate
;
_journal_coeditor_code           SU2057
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m870
_journal_page_last               m871
_journal_paper_doi               10.1107/S1600536808015973
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H9 N2) [Al (C7 H3 N O4)2], 3H2 O'
_chemical_formula_moiety         'C10 H9 N2 +, C14 H6 Al N2 O8 -, 3(H2 O)'
_chemical_formula_sum            'C24 H21 Al N4 O11'
_chemical_formula_weight         568.43
_chemical_name_systematic
;
2-(2-Pyridyl)pyridinium
bis(pyridine-2,6-dicarboxylato-\k^3^O,N,O')aluminate(III)
trihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.335(7)
_cell_angle_beta                 98.889(7)
_cell_angle_gamma                97.521(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3744(13)
_cell_length_b                   10.9039(16)
_cell_length_c                   13.005(2)
_cell_measurement_reflns_used    14815
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.235
_cell_volume                     1238.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25116
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0387P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3975
_reflns_number_total             4350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2057.cif
_cod_data_source_block           I
_cod_database_code               2218829
_cod_database_fobs_code          2218829