Site Selectivity in the Protonation of a Phosphinito Bridged PtI-PtI Complex: a Combined NMR and Density-Functional Theory Mechanistic Study
Mario Latronico; Flavia Polini; Vito Gallo; Piero Mastrorilli; Beatrice Calmuschi-Cula; Ulli Englert; Nazzareno Re; Timo Repo; Minna Räisänen; Inorganic Chemistry 47 (2008) 9779–9796; doi:10.1021/ic800508t

data_4305510
_publ_contact_author_address
;
      Institut fuer Anorganische Chemie
      RWTH Aachen
     Landoltweg 1
      52074 Aachen
      Germany
;
_publ_contact_author_email       ullrich.englert@ac.rwth-aachen.de
_publ_contact_author_fax         0049-241-8092288
_publ_contact_author_name        'Ulli Englert '
_publ_contact_author_phone       0049-241-8090074
_publ_section_title
;
Site Selectivity in the Protonation of a Phosphinito Bridged
PtI-PtI Complex: a Combined NMR and Density-Functional Theory Mechanistic
Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9779
_journal_page_last               9796
_journal_paper_doi               10.1021/ic800508t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H98 Br2 Cl6 O P4 Pt2'
_chemical_formula_weight         1613.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.614(2)
_cell_angle_beta                 92.913(2)
_cell_angle_gamma                107.145(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8510(18)
_cell_length_b                   15.2389(19)
_cell_length_c                   16.563(2)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.28
_cell_volume                     3202.8(7)
_computing_cell_refinement       'Bruker SAINT+ (1999)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'PLATON (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.994
_exptl_absorpt_correction_T_max  0.19723
_exptl_absorpt_correction_T_min  0.05316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON (1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.612
_refine_diff_density_min         -2.245
_refine_diff_density_rms         .186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0621
_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
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+12.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                9583
_reflns_number_total             12574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800508t_si_002_1.cif
_cod_data_source_block           3
_cod_original_cell_volume        3202.9(7)
_cod_database_code               4305510