Synthesis and Reactivity of the Methylene Arenium Form of a Benzyl Cation, Stabilized by Complexation
Elena Poverenov; Gregory Leitus; David Milstein; Journal of the American Chemical Society 128 (2006) 16450–16451; doi:10.1021/ja067298z

data_4111312
_publ_section_title
;
 Synthesis and Reactivity of the Methylene Arenium Form of a Benzyl
 Cation, Stabilized by Complexation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16450
_journal_page_last               16451
_journal_paper_doi               10.1021/ja067298z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C34 H64 O P2 Pd'
_chemical_formula_weight         657.19
_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                79.13(3)
_cell_angle_beta                 76.00(3)
_cell_angle_gamma                73.19(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3380(19)
_cell_length_b                   11.847(2)
_cell_length_c                   17.238(3)
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     1756.8(7)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7996
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0000P)^2^+3.9893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                7283
_reflns_number_total             7996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067298zsi20061119_105234.cif
_cod_data_source_block           m666a
_cod_original_cell_volume        1756.8(6)
_cod_database_code               4111312