Palladium(I)-Bridging Allyl Dimers for the Catalytic Functionalization of CO2
Damian P. Hruszkewycz; Jianguo Wu; Nilay Hazari; Christopher D. Incarvito; Journal of the American Chemical Society 133 (2011) 3280–3283; doi:10.1021/ja110708k

data_4105751
_publ_contact_author
;
 Dr N. Hazari           
 The Department of Chemistry 
 Yale University 
 P. O. Box 208107 
 New Haven 
 Connecticut 06520 USA.
;
_publ_contact_author_email       nilay.hazari@yale.edu
_publ_contact_author_fax         '+1 203 432 6144'
_publ_contact_author_phone       '+1 203 432 0885'
_publ_section_title
;
 Palladium(I)-Bridging Allyl Dimers for the Catalytic Functionalization of
 CO2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3280
_journal_page_last               3283
_journal_paper_doi               10.1021/ja110708k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C45 H44 O2 P2 Pd2 '
_chemical_formula_sum            'C45 H44 O2 P2 Pd2'
_chemical_formula_weight         891.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.9880(15)
_cell_angle_beta                 106.6041(15)
_cell_angle_gamma                105.9520(16)
_cell_formula_units_Z            2
_cell_length_a                   10.6295(8)
_cell_length_b                   14.1773(11)
_cell_length_c                   14.8586(12)
_cell_measurement_reflns_used    18864
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2013.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21082
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            paleYellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9189
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.9259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                7048
_reflns_number_total             9189
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110708k_si_002_1.cif
_cod_data_source_block           COMPOUND_22
_cod_original_formula_sum        'C45 H44 O2 P2 Pd2 '
_cod_database_code               4105751