Poly[[diaqua(μ~4~-3-sulfonatobenzoato)lead(II)] 4,4'-bipyridine]
Wagner, Christoph; Merzweiler, Kurt; Acta Crystallographica Section E 63 (2007) m111–m113; doi:10.1107/S1600536806051270

data_2211958
_publ_section_title
;
 Poly[[diaqua(\m~4~-3-sulfonatobenzoato)lead(II)] 4,4'-bipyridine]
;
_journal_coeditor_code           TK2103
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m111
_journal_page_last               m113
_journal_paper_doi               10.1107/S1600536806051270
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pb (C7 H4 O5 S) (H2 O)2], C10 H8 N2'
_chemical_formula_moiety         'C7 H8 O7 Pb S, C10 H8 N2'
_chemical_formula_sum            'C17 H16 N2 O7 Pb S'
_chemical_formula_weight         599.57
_chemical_name_systematic
;
Poly[[diaqua(\m~4~-3-sulfonatobenzoato)lead(II)] 4,4'-bipyridine]
;
_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                89.19(4)
_cell_angle_beta                 80.73(4)
_cell_angle_gamma                78.05(4)
_cell_formula_units_Z            2
_cell_length_a                   8.178(5)
_cell_length_b                   9.483(4)
_cell_length_c                   12.790(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      7.7
_cell_volume                     957.5(9)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996)'
_computing_data_reduction        STADI-4
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \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  0.031
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6715
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        'random variation +-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.962
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.793
_refine_ls_extinction_coef       0.0110(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                3236
_reflns_number_total             3380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2103.cif
_cod_data_source_block           I
_cod_database_code               2211958
_cod_database_fobs_code          2211958