Syntheses and characterizations of secondary Pb‒O bonding supported Pb(II)-sulfonate complexes
Huang, Guo-Zhen; Zou, Xin; Zhu, Zhi-Biao; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan; Journal of Solid State Chemistry 262 (2018) 214–223; doi:10.1016/j.jssc.2018.03.025

data_1561112
_publ_section_title
;
 Syntheses and characterizations of secondary Pb--O bonding supported
 Pb(II)-sulfonate complexes
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              214
_journal_page_last               223
_journal_paper_doi               10.1016/j.jssc.2018.03.025
_journal_volume                  262
_journal_year                    2018
_chemical_formula_moiety         'C6 H5 N O7 Pb S'
_chemical_formula_sum            'C6 H5 N O7 Pb S'
_chemical_formula_weight         442.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                89.616(6)
_cell_angle_beta                 87.529(8)
_cell_angle_gamma                75.140(7)
_cell_formula_units_Z            2
_cell_length_a                   5.4453(5)
_cell_length_b                   7.1465(4)
_cell_length_c                   12.7222(12)
_cell_measurement_reflns_used    1231
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.20
_cell_volume                     478.07(7)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2495
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    17.885
_exptl_absorpt_correction_T_max  0.1510
_exptl_absorpt_correction_T_min  0.1171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    3.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.718
_refine_diff_density_min         -5.857
_refine_diff_density_rms         0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                1532
_reflns_number_total             1689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-262-214.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        478.08(7)
_cod_database_code               1561112