The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative
Mahmoudi, Ghodrat; García-Santos, Isabel; Pittelkow, Michael; Kamounah, Fadhil S.; Zangrando, Ennio; Babashkina, Maria G.; Frontera, Antonio; Safin, Damir A.; Acta Crystallographica Section B 78 (2022) 685–694; doi:10.1107/S2052520622005789

data_2109026
_publ_section_title
;
 The tetrel bonding role in supramolecular aggregation of lead(II) acetate
 and a thiosemicarbazide derivative
;
_journal_coeditor_code           LO5101
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              685
_journal_page_last               694
_journal_paper_doi               10.1107/S2052520622005789
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C21 H18 N4 O2 Pb S'
_chemical_formula_sum            'C21 H18 N4 O2 Pb S'
_chemical_formula_weight         597.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.2590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9341(3)
_cell_length_b                   8.0140(3)
_cell_length_c                   15.3431(6)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      2.57
_cell_volume                     975.34(6)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.656
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    8.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 2643 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.017(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0110P)^2^+0.6765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0336
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5796
_reflns_number_total             5956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5101sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2109026
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.766
_shelxl_version_number           2013-3
_shelx_res_checksum              23489
_shelx_hkl_checksum              82244
_cod_database_fobs_code 2109026