Bis(2,3-diaminopyridinium) bis(μ-pyridine-2,6-dicarboxylato)-κ^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6^;κ^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>,<i>O</i>^6^-bis[aqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)bismuthate(III)] tetrahydrate
Aghabozorg, Hossein; Kazemi, Shokoofeh; Agah, Ali Akbar; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m360–m361; doi:10.1107/S1600536811005629

data_2229409
_publ_section_title
;
 Bis(2,3-diaminopyridinium)
 bis(\m-pyridine-2,6-dicarboxylato)-\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6^;\k^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>,<i>O</i>^6^-bis[aqua(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)bismuthate(III)]
 tetrahydrate
;
_journal_coeditor_code           HY2406
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_page_last               m361
_journal_paper_doi               10.1107/S1600536811005629
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C5 H8 N3)2 [Bi2 (C7 H3 N O4)4 (H2 O)2], 4H2 O'
_chemical_formula_moiety         '2(C5 H8 N3 +), C28 H16 Bi2 N4 O18 2-, 4(H2 O)'
_chemical_formula_sum            'C38 H40 Bi2 N10 O22'
_chemical_formula_weight         1406.76
_chemical_name_systematic
;
Bis(2,3-diaminopyridinium) bis(\m-pyridine-2,6-dicarboxylato)-
\k^4^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^:<i>O</i>^6^;
\k^4^<i>O</i>^2^:<i>O</i>^2^,<i>N</i>,<i>O</i>^6^-bis[aqua(pyridine-2,6-
dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)bismuthate(III)]
tetrahydrate
;
_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                95.13(3)
_cell_angle_beta                 91.38(3)
_cell_angle_gamma                90.47(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3462(19)
_cell_length_b                   10.726(2)
_cell_length_c                   11.098(2)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.18
_cell_volume                     1107.7(4)
_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 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12406
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    8.032
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.984
_refine_diff_density_min         -2.930
_refine_ls_extinction_coef       0.0047(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+3.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5539
_reflns_number_total             5940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2406.cif
_cod_data_source_block           I
_cod_database_code               2229409
_cod_database_fobs_code          2229409