Di-μ-aqua-bis(μ-pyridazine-4-carboxylato-κ^2^<i>N</i>:<i>N</i>')bis[triaqua(pyridazine-4-carboxylato-κ^2^<i>O</i>,<i>O</i>')lead(II)] dihydrate
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 65 (2009) m1291–; doi:10.1107/S1600536809039658

data_2223660
_publ_section_title
;Di-\m-aqua-bis(\m-pyridazine-4-carboxylato-\k^2^<i>N</i>:<i>N</i>')bis[triaqua(pyridazine-4-carboxylato-\k^2^<i>O</i>,<i>O</i>')lead(II)]
 dihydrate
;
_journal_coeditor_code           BV2128
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_paper_doi               10.1107/S1600536809039658
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pb2 (C5 H3 N2 O2)4 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C20 H28 N8 O16 Pb2, 2(H2 O)'
_chemical_formula_sum            'C20 H32 N8 O18 Pb2'
_chemical_formula_weight         1086.92
_chemical_name_systematic
;
Di-\m-aqua-bis(\m-pyridazine-4-carboxylato-
\k^2^<i>N</i>:<i>N</i>')bis[triaqua(pyridazine-4-carboxylato-
\k^2^<i>O</i>,<i>O</i>')lead(II)] dihydrate
;
_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                92.05(3)
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                102.85(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0762(14)
_cell_length_b                   9.2967(19)
_cell_length_c                   12.830(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     790.4(3)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma,2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'Profile data from \w/2\q'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4862
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.728
_exptl_absorpt_correction_T_max  0.76239
_exptl_absorpt_correction_T_min  0.25437
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.027
_refine_diff_density_max         5.626
_refine_diff_density_min         -3.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3958
_reflns_number_total             4512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2128.cif
_cod_data_source_block           I
_cod_database_code               2223660
_cod_database_fobs_code          2223660