Poly[piperazinediium [[aquabismuthate(III)]-di-μ-pyridine-2,6-dicarboxylato-bismuthate(III)-di-μ-pyridine-2,6-dicarboxylato] monohydrate]
Aghabozorg, Hossein; Nemati, Andya; Derikvand, Zohreh; Ghadermazi, Mohammad; Acta Crystallographica Section E 64 (2008) m374–m374; doi:10.1107/S160053680800161X

data_2217411
_publ_section_title
;Poly[piperazinediium
 [[aquabismuthate(III)]-di-\m-pyridine-2,6-dicarboxylato-bismuthate(III)-di-\m-pyridine-2,6-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           BI2264
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m374
_journal_page_last               m374
_journal_paper_doi               10.1107/S160053680800161X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C4 H12 N2) [Bi2 (C7 H3 N O4)4 (H2 O)] , H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+ , C28 H14 Bi2 N4 O17 2- , H2 O1'
_chemical_formula_sum            'C32 H28 Bi2 N6 O18'
_chemical_formula_weight         1202.56
_chemical_name_systematic
;
Poly[piperazinediium [[aquabismuthate(III)]-di-\m-pyridine-2,6-dicarboxylato-
bismuthate(III)-di-\m-pyridine-2,6-dicarboxylato] 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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.0940(10)
_cell_angle_beta                 93.1690(10)
_cell_angle_gamma                113.8480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8111(4)
_cell_length_b                   12.1660(5)
_cell_length_c                   14.0402(5)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.61
_cell_volume                     1669.65(11)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22723
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.624
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0218
_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^)+(0.019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                6952
_reflns_number_total             8005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2264.cif
_cod_data_source_block           I
_cod_database_code               2217411
_cod_database_fobs_code          2217411