Cleavage of Carbon-Carbon Bonds of Diphenylacetylene and Its Derivatives via Photolysis of Pt Complexes: Tuning the C-C Bond Formation Energy toward Selective C-C Bond Activation
Ahmet Gunay; William D. Jones; Journal of the American Chemical Society 129 (2007) 8729–8735; doi:10.1021/ja071698k

data_4109652
_publ_contact_author_address
'Department of Chemistry, University of Rochester, Rochester, New York 14627'
_publ_contact_author_email       jones@chem.rochester.edu
_publ_contact_author_name        'William D. Jones'
_publ_section_title
;
 Cleavage of Carbon-Carbon Bonds of Diphenylacetylene and Its Derivatives
 via Photolysis of Pt Complexes: Tuning the C-C Bond Formation Energy
 toward Selective C-C Bond Activation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8729
_journal_page_last               8735
_journal_paper_doi               10.1021/ja071698k
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C32 H50 P2 Pt, 0.25(C6 H6)'
_chemical_formula_sum            'C33.5 H51.5 P2 Pt'
_chemical_formula_weight         711.28
_chemical_name_common            jonag01
_chemical_name_systematic        'Ni(dippe)(PhCCPh), 1'
_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                95.346(2)
_cell_angle_beta                 93.168(2)
_cell_angle_gamma                91.184(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4598(13)
_cell_length_b                   14.7501(16)
_cell_length_c                   19.338(2)
_cell_measurement_reflns_used    5512
_cell_measurement_temperature    193(2)
_cell_volume                     3248.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27856
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                9065
_reflns_number_total             14089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071698krom20070310_091702.cif
_cod_data_source_block           jonag01
_cod_original_cell_volume        3248.4(6)
_cod_original_formula_sum        'C33.50 H51.50 P2 Pt'
_cod_database_code               4109652