The effects of the coordination orientation and steric hindrance of ligands on the structural diversity of Pb(II) coordination polymers
Hui, Yuan-Yuan; Bai, Chao; Hu, Huai-Ming; Lv, Bei; Wang, Xiaofang; Inorganica Chimica Acta 510 (2020) 119751–; doi:10.1016/j.ica.2020.119751

data_1564404
_publ_section_title
;
 The effects of the coordination orientation and steric hindrance of
 ligands on the structural diversity of Pb(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119751
_journal_paper_doi               10.1016/j.ica.2020.119751
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C52 H28 N4 O19 Pb4, O'
_chemical_formula_sum            'C52 H28 N4 O20 Pb4'
_chemical_formula_weight         1857.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4515(14)
_cell_length_b                   23.893(2)
_cell_length_c                   13.0584(11)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.48
_cell_volume                     5132.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            24970
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.503
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.165
_exptl_absorpt_correction_T_max  0.140
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_full    0.416
_reflns_Friedel_fraction_max     0.416
_reflns_number_gt                6112
_reflns_number_total             6564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            compound5.cif
_cod_data_source_block           nw2151
_cod_original_cell_volume        5133.0(8)
_cod_database_code               1564404
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44038
_shelx_hkl_checksum              7400