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_4105753
_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         'C20 H44 P2 Pd2 '
_chemical_formula_sum            'C20 H44 P2 Pd2'
_chemical_formula_weight         559.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.264(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.942(3)
_cell_length_b                   13.634(3)
_cell_length_c                   14.518(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.1
_cell_volume                     2474.8(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.063
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16953
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5653
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+3.9578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3922
_reflns_number_total             5653
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110708k_si_002_3.cif
_cod_data_source_block           COMPOUND_4
_cod_original_cell_volume        2474.7(10)
_cod_original_formula_sum        'C20 H44 P2 Pd2 '
_cod_database_code               4105753