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_7708846
_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         'C14 H14 Cl2 O Pb'
_chemical_formula_sum            'C14 H14 Cl2 O Pb'
_chemical_formula_weight         476.34
_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     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.338(13)
_cell_angle_beta                 92.354(13)
_cell_angle_gamma                103.584(12)
_cell_formula_units_Z            4
_cell_length_a                   9.472(7)
_cell_length_b                   10.068(7)
_cell_length_c                   15.829(12)
_cell_measurement_reflns_used    3044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.225
_cell_measurement_theta_min      2.511
_cell_volume                     1464.1(19)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.938
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18255
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.978
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'fine-focus x-ray tube'
_exptl_absorpt_coefficient_mu    11.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   0.870
_exptl_transmission_factor_min   0.704
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0204P)^2^+3.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5052
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02781f2.cif
_cod_data_source_block           1602KP_0mS_a
_cod_original_cell_volume        1464.2(18)
_cod_database_code               7708846
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              38011