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_4109653
_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_absolute_configuration ad
_chemical_formula_moiety         'C32 H50 P2 Pt'
_chemical_formula_sum            'C32 H50 P2 Pt'
_chemical_formula_weight         691.75
_chemical_name_common            jonag04
_chemical_name_systematic        'Ni(dippe)(Ph)(CCPh), 2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2950(7)
_cell_length_b                   14.0515(9)
_cell_length_c                   19.2277(12)
_cell_measurement_reflns_used    8590
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.54
_cell_volume                     3051.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      100.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46744
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    4.721
_exptl_absorpt_correction_T_max  0.3049
_exptl_absorpt_correction_T_min  0.1203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
'Flack H D (1983), 4107 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.412(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                9107
_reflns_number_total             9140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071698krom20070310_091717.cif
_cod_data_source_block           jonag04
_cod_database_code               4109653