Role of tetrel bonds in the supramolecular architecture of tetranuclear Pb(ii)[LL′thiophene carboxylate] complexes – an experimental and computational study
Darious, Robert Swinton; Evangeline, H. Gifta; Perdih, Franc; Vedha, Swaminathan Angeline; CrystEngComm 26 (2024) 4098–4106; doi:10.1039/D4CE00466C

data_7249047
_publ_section_title
;
 Role of tetrel bonds in the supramolecular architecture of tetranuclear
 Pb(ii)[LL&#x2032;thiophene carboxylate] complexes -- an experimental and
 computational study
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4098
_journal_page_last               4106
_journal_paper_doi               10.1039/D4CE00466C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C80 H48 Br4 N8 O12 Pb4 S4'
_chemical_formula_sum            'C80 H48 Br4 N8 O12 Pb4 S4'
_chemical_formula_weight         2589.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                81.385(4)
_cell_angle_beta                 72.679(3)
_cell_angle_gamma                83.705(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4897(3)
_cell_length_b                   12.2783(5)
_cell_length_c                   14.8287(8)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.6620
_cell_measurement_theta_min      3.6040
_cell_volume                     1969.85(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         3.146
_exptl_absorpt_coefficient_mu    20.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.346
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6088
_reflns_number_total             7463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00466c3.cif
_cod_data_source_block           cu474
_cod_depositor_comments          'Adding full bibliography for 7249047.cif.'
_cod_database_code               7249047
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.107
_shelx_estimated_absorpt_t_max   0.237
_shelx_res_checksum              90035
_shelx_hkl_checksum              66480