Piperazinediium bis(pyridine-2,6-dicarboxylato)plumbate(II) dihydrate
Aghabozorg, Hossein; Ghasemikhah, Pouya; Ghadermazi, Mohammad; Sheshmani, Shabnam; Acta Crystallographica Section E 62 (2006) m2835–m2837; doi:10.1107/S1600536806040074

data_2211053
_publ_section_title
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 Piperazinediium bis(pyridine-2,6-dicarboxylato)plumbate(II) dihydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2835
_journal_page_last               m2837
_journal_paper_doi               10.1107/S1600536806040074
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N2) [Pb (C7 H3 N O4)2], 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, C14 H6 N2 O8 Pb 2-, 2H2 O'
_chemical_formula_sum            'C18 H22 N4 O10 Pb'
_chemical_formula_weight         661.59
_chemical_name_systematic
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Piperazinediium bis(pyridine-2,6-dicarboxylato)lead(II) dihydrate
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_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.6700(10)
_cell_angle_beta                 102.7810(10)
_cell_angle_gamma                98.1620(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3115(4)
_cell_length_b                   12.5123(6)
_cell_length_c                   13.0501(7)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     1039.52(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.182
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+0.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                5195
_reflns_number_total             5457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2136.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2211053
_cod_database_fobs_code          2211053