Hypercoordinated eka-tin materials with dangling aryl-methoxy and -methylthio ligands exhibiting intramolecular secondary bonding and aryl bond stabilization in reactions with organotin chlorides.
Ornelas, Alfredo; Arias-Ugarte, Renzo; Metta-Magaña, Alejandro J; Sharma, Hemant K.; Pannell, Keith H.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 16084–16091; doi:10.1039/d1dt02781f

data_7708845
_publ_section_title
;
 Hypercoordinated eka-tin materials with dangling aryl-methoxy and
 -methylthio ligands exhibiting intramolecular secondary bonding and aryl
 bond stabilization in reactions with organotin chlorides.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16084
_journal_page_last               16091
_journal_paper_doi               10.1039/d1dt02781f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H19 Cl Pb S'
_chemical_formula_sum            'C20 H19 Cl Pb S'
_chemical_formula_weight         534.05
_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   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.932(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.928(5)
_cell_length_b                   12.570(4)
_cell_length_c                   11.100(4)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.023
_cell_measurement_theta_min      2.449
_cell_volume                     1940.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20624
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_min         1.464
_diffrn_source                   'fine-focus X-ray tube'
_exptl_absorpt_coefficient_mu    8.935
_exptl_absorpt_correction_T_max  1.326
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.4913
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2987
_reflns_number_total             4835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02781f2.cif
_cod_data_source_block           1571KP_0mSa_a
_cod_original_cell_volume        1940.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708845
_shelxl_version_number           2014/6
_shelx_res_checksum              85146