Chiral Allene-Containing Phosphines in Asymmetric Catalysis
Feng Cai; Xiaotao Pu; Xiangbing Qi; Vincent Lynch; Akella Radha; Joseph M. Ready; Journal of the American Chemical Society 133 (2011) 18066–18069; doi:10.1021/ja207748r

data_4107093
_publ_section_title
;
 Chiral Allene-Containing Phosphines in Asymmetric Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18066
_journal_page_last               18069
_journal_paper_doi               10.1021/ja207748r
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C52 H31 P2 F24 1-, Cl 1-, Pt 2+, C H2 Cl2'
_chemical_formula_sum            'C53 H33 Cl3 F24 P2 Pt'
_chemical_formula_weight         1489.17
_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                91.562(2)
_cell_angle_beta                 95.931(2)
_cell_angle_gamma                116.391(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9845(3)
_cell_length_b                   13.4713(4)
_cell_length_c                   17.6974(7)
_cell_measurement_reflns_used    37373
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     2748.81(16)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48587
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
N.W. Alcock (1970). Cryst. Computing, p271
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       plates
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         15939
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.7275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                13799
_reflns_number_total             15939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207748r_si_004.cif
_cod_data_source_block           pt1
_cod_original_cell_volume        2748.81(15)
_cod_database_code               4107093