Poly[di-μ~3~-acetato-μ~8~-(naphthalene-1,5-disulfonato)-dilead(II)]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m707–; doi:10.1107/S160053681201834X

data_2234863
_publ_section_title
;
 Poly[di-\m~3~-acetato-\m~8~-(naphthalene-1,5-disulfonato)-dilead(II)]
;
_journal_coeditor_code           XU5522
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m707
_journal_paper_doi               10.1107/S160053681201834X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pb2 (C2 H3 O2)2 (C10 H6 O6 S2)]'
_chemical_formula_moiety         'C14 H12 O10 Pb2 S2'
_chemical_formula_sum            'C14 H12 O10 Pb2 S2'
_chemical_formula_weight         818.74
_chemical_name_systematic
;
Poly[di-\m~3~-acetato-\m~8~-(naphthalene-1,5-disulfonato)-dilead(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.897(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.442(4)
_cell_length_b                   12.666(6)
_cell_length_c                   6.803(4)
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     893.2(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w scan'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8599
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.112
_exptl_absorpt_correction_T_max  0.1500
_exptl_absorpt_correction_T_min  0.0827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.092
_refine_diff_density_min         -2.526
_refine_ls_extinction_coef       0.0153(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                1922
_reflns_number_total             2041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5522.cif
_cod_data_source_block           I
_cod_original_cell_volume        893.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234863
_cod_database_fobs_code          2234863