Structural diversity and tetrel bonding significance in lead(ii) complexes with pyrazoylisonicotinoylhydrazone and varied anionic co-ligands
Mahmoudi, Ghodrat; García-Santos, Isabel; Fernández-Vázquez, Roi; Gomila, Rosa M.; Castiñeiras, Alfonso; Doustkhah, Esmail; Zangrando, Ennio; Frontera, Antonio; CrystEngComm 26 (2024) 2526–2535; doi:10.1039/D4CE00325J

data_7248438
_publ_section_title
;
 Structural diversity and tetrel bonding significance in lead(ii)
 complexes with pyrazoylisonicotinoylhydrazone and varied anionic
 co-ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2526
_journal_page_last               2535
_journal_paper_doi               10.1039/D4CE00325J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H9 N7 O Pb S'
_chemical_formula_sum            'C12 H9 N7 O Pb S'
_chemical_formula_weight         506.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4135(7)
_cell_length_b                   16.6666(12)
_cell_length_c                   10.1721(7)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.355
_cell_volume                     1418.81(18)
_computing_cell_refinement       'APEX4 Software (Bruker, 2022)'
_computing_data_collection       'APEX4 Software (Bruker, 2022)'
_computing_data_reduction        'APEX4 Software (Bruker, 2022)'
_computing_molecular_graphics    'DIAMOND, Brandenburg,K.(1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24267
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.051
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+3.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00325j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7248436--7248439.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248438
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              5506