Tin(IV) Compounds with 2-C6F4PPh2 Substituents and Their Reactivity toward Palladium(0): Formation of Tin‒Palladium Complexes via Oxidative Addition
Wächtler, Erik; Wahlicht, Sven; Privér, Steven H.; Bennett, Martin A.; Gerke, Birgit; Pöttgen, Rainer; Brendler, Erica; Gericke, Robert; Wagler, Jörg; Bhargava, Suresh K.; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00410

data_4345693
_publ_section_title
;
 Tin(IV) Compounds with 2-C6F4PPh2 Substituents and Their Reactivity
 toward Palladium(0): Formation of Tin--Palladium Complexes via Oxidative
 Addition
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00410
_journal_year                    2017
_chemical_formula_moiety         'C37 H23 Cl F8 P2 Pd Sn, C H2 Cl2'
_chemical_formula_sum            'C38 H25 Cl3 F8 P2 Pd Sn'
_chemical_formula_weight         1026.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.9850(10)
_cell_angle_beta                 67.300(2)
_cell_angle_gamma                75.069(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1015(5)
_cell_length_b                   12.6975(5)
_cell_length_c                   13.6092(5)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.01
_cell_measurement_theta_min      3.32
_cell_volume                     1819.75(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            171919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.999
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       piece
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         22515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+1.0966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19974
_reflns_number_total             22515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00410_si_003.cif
_cod_data_source_block           8
_cod_database_code               4345693
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              73387
_shelx_hkl_checksum              56630