Highly Active and Selective Platinum(II)-Catalyzed Isomerization of Allylbenzenes: Efficient Access to (E)-Anethole and Other Fragrances via Unusual Agostic Intermediates
Scarso, Alessandro; Colladon, Marco; Sgarbossa, Paolo; Santo, Claudio; Michelin, Rino A.; Strukul, Giorgio; Organometallics 29 (2010) 1487–; doi:10.1021/om100033a

data_4065616
_publ_section_title
;
 Highly Active and Selective Platinum(II)-Catalyzed Isomerization of
 Allylbenzenes: Efficient Access to (E)-Anethole and Other Fragrances via
 Unusual Agostic Intermediates
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1487
_journal_paper_doi               10.1021/om100033a
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
cis-[Pt(C~6~F~5~)(H~2~O)dppd]&#x0095;SO~3~CF~3~&#x0095;H~2~O]
_chemical_formula_sum            'C35 H30 F8 O5 P2 Pt S'
_chemical_formula_weight         971.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.655(3)
_cell_length_b                   21.419(3)
_cell_length_c                   17.001(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3722.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-04 (Burla, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \Q/2\Q
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6873
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00005(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0000P)^2^+36.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5553
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100033a_si_002.cif
_cod_data_source_block           caos-08
_cod_original_cell_volume        3722.9(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4065616