<i>catena</i>-Poly[[bis[aqua(1,10-phenanthroline)lead(II)]-bis(μ~3~-2-hydroxy-5-sulfonatobenzoato)] acetic acid monosolvate]
Cheng, Yuan-Zheng; Shi, Wei-Wei; Wang, Xue-Dong; Deng, Shu-E; Zhang, Li-Ping; Acta Crystallographica Section E 68 (2012) m878–m879; doi:10.1107/S160053681202421X

data_2235664
_publ_section_title
;
 <i>catena</i>-Poly[[bis[aqua(1,10-phenanthroline)lead(II)]-bis(\m~3~-2-hydroxy-5-sulfonatobenzoato)]
 acetic acid monosolvate]
;
_journal_coeditor_code           WM2635
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m878
_journal_page_last               m879
_journal_paper_doi               10.1107/S160053681202421X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Pb2 (C7 H4 O6 S)2 (C12 H8 N2)2 (H2 O)2] , C2 H4 O2'
_chemical_formula_moiety         'C38 H28 N4 O14 Pb2 S2, C2 H4 O'
_chemical_formula_sum            'C40 H32 N4 O16 Pb2 S2'
_chemical_formula_weight         1303.24
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis[aqua(1,10-phenanthroline)lead(II)]-bis(\m~3~-2-hydroxy-
5-sulfonatobenzoato)] acetic acid monosolvate]
;
_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           CrysAlisPro
_cell_angle_alpha                74.171(4)
_cell_angle_beta                 74.379(5)
_cell_angle_gamma                79.748(5)
_cell_formula_units_Z            1
_cell_length_a                   9.7372(7)
_cell_length_b                   10.1619(5)
_cell_length_c                   11.6637(5)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.45
_cell_volume                     1062.50(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2563
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.089
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.829
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0245P)^2^+1.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3438
_reflns_number_total             3745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2635.cif
_cod_data_source_block           I
_cod_database_code               2235664
_cod_database_fobs_code          2235664