Poly[[tetraaquabis(μ~5~-1-carboxybenzene-3,5-dicarboxylato)dilead(II)] monohydrate]
Hong-Jun Deng; Xin-Hua Li; Acta Crystallographica Section E 62 (2006) m2467–m2469; doi:10.1107/S1600536806034829

data_2210591
_publ_section_title
;
 Poly[[tetraaquabis(\m~5~-1-carboxybenzene-3,5-dicarboxylato)dilead(II)]
 monohydrate]
;
_journal_coeditor_code           FI2007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2467
_journal_page_last               m2469
_journal_paper_doi               10.1107/S1600536806034829
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pb (C9 H4 O6) (H2 O)2], 0.5(H2 O)'
_chemical_formula_moiety         'C9 H3 O8 Pb, 0.5(H2 O1)'
_chemical_formula_sum            'C9 H4 O8.5 Pb'
_chemical_formula_weight         455.32
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~5~-1-carboxybenzene-3,5-dicarboxylato)dilead(II)]
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                94.694(10)
_cell_angle_beta                 105.165(10)
_cell_angle_gamma                108.024(9)
_cell_formula_units_Z            2
_cell_length_a                   7.4106(6)
_cell_length_b                   8.2178(7)
_cell_length_c                   10.1424(9)
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.1
_cell_volume                     557.91(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       \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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3941
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.157
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.574
_refine_ls_extinction_coef       0.0066(8)
_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   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0342
_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^)+(0.017P)^2^+3.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1896
_reflns_number_total             1949
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;

2017-07-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H8 O17 Pb2'
_cod_original_formula_weight         910.64
_cod_original_formula_moiety         'C18 H6 O16 Pb2, H2 O1'
_cod_original_formula_iupac          '[Pb2 (C9 H4 O6)2 (H2 O)4], H2 O1'
_cod_original_formula_units_Z            1
_cod_data_source_file            fi2007.cif
_cod_data_source_block           I
_cod_database_code               2210591
_cod_database_fobs_code          2210591