On the pivotal role of tetrel bonding in the supramolecular architectures of PbII–NCS complexes with chelating thiosemicarbazide derivatives
Eftekhari-Sis, Bagher; García-Santos, Isabel; Castiñeiras, Alfonso; Mahmoudi, Ghodrat; Zangrando, Ennio; Frontera, Antonio; Safin, Damir A.; CrystEngComm 26 (2024) 1637–1646; doi:10.1039/D3CE01207G

data_7248133
_publ_section_title
;
 On the pivotal role of tetrel bonding in the supramolecular architectures
 of PbII--NCS complexes with chelating thiosemicarbazide derivatives
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1637
_journal_page_last               1646
_journal_paper_doi               10.1039/D3CE01207G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20  H15  N5  Pb1  S2'
_chemical_formula_sum            'C20 H15 N5 Pb S2'
_chemical_formula_weight         596.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.331(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6513(12)
_cell_length_b                   19.384(4)
_cell_length_c                   18.237(4)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.38
_cell_volume                     1976.7(7)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_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  0.1483
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29693
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.385
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    8.762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.019
_refine_diff_density_max         6.893
_refine_diff_density_min         -6.925
_refine_diff_density_rms         0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1221
_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^)+(0.1014P)^2^+198.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3040
_reflns_number_total             3558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01207g1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7248133--7248135.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248133
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.344
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              23549