3-(Aminocarbonyl)pyridinium diaqua-bis(pyridine-2,6-dicarboxylato)bismuthate(III) monohydrate
Soleimannejad, Janet; Gholizadeh, Samira; Acta Crystallographica Section E 68 (2012) m952–m953; doi:10.1107/S160053681202630X

data_2235618
_publ_section_title
;
 3-(Aminocarbonyl)pyridinium
 diaqua-bis(pyridine-2,6-dicarboxylato)bismuthate(III) monohydrate
;
_journal_coeditor_code           SU2401
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m952
_journal_page_last               m953
_journal_paper_doi               10.1107/S160053681202630X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'(C6 H7 N2 O) [Bi (C7 H3 N O4)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C14 H10 Bi N2 O10, C6 H7 N2 O, H2 O'
_chemical_formula_sum            'C20 H19 Bi N4 O12'
_chemical_formula_weight         716.37
_chemical_name_systematic
;
3-(Aminocarbonyl)pyridinium
diaquabis(pyridine-2,6-dicarboxylato)bismuthate(III)
monohydrate
;
_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                80.409(3)
_cell_angle_beta                 80.952(3)
_cell_angle_gamma                81.730(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7702(6)
_cell_length_b                   10.7954(7)
_cell_length_c                   11.9203(8)
_cell_measurement_reflns_used    5622
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.37
_cell_volume                     1090.92(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    8.160
_exptl_absorpt_correction_T_max  0.2922
_exptl_absorpt_correction_T_min  0.1799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.286
_refine_diff_density_min         -4.297
_refine_ls_extinction_coef       0.0028(6)
_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    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4689
_reflns_number_total             4994
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2401.cif
_cod_data_source_block           I
_cod_database_code               2235618
_cod_database_fobs_code          2235618