Alkyl Carbon-Nitrogen Reductive Elimination from Platinum(IV)-Sulfonamide Complexes
Andrew V. Pawlikowski; April D. Getty; Karen I. Goldberg; Journal of the American Chemical Society 129 (2007) 10382–10393; doi:10.1021/ja069191h

data_4109805
_publ_contact_author_address
;
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       wernerka@u.washington.edu
_publ_contact_author_name        'Werner Kaminsky'
_publ_section_title
;
 Alkyl Carbon-Nitrogen Reductive Elimination from Platinum(IV)-Sulfonamide
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10382
_journal_page_last               10393
_journal_paper_doi               10.1021/ja069191h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C43 H47 N O2 P2 Pt S, C4 H8.87 O'
_chemical_formula_sum            'C47 H55.87 N O3 P2 Pt S'
_chemical_formula_weight         971.88
_chemical_name_common            avpPtIVSulf
_chemical_name_systematic        avpPtIVSulf
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.0110(14)
_cell_angle_beta                 101.9370(14)
_cell_angle_gamma                91.6000(15)
_cell_formula_units_Z            2
_cell_length_a                   10.8090(4)
_cell_length_b                   14.5820(5)
_cell_length_c                   14.6140(6)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    130(2)
_cell_volume                     2214.41(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prism
_exptl_crystal_F_000             985.7
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.700
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10376
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                7615
_reflns_number_total             10376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069191hsi20070423_051311.cif
_cod_data_source_block           shelxl
_cod_database_code               4109805