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_4105756
_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         'Pd2 P2 C15 H32 O2'
_chemical_formula_sum            'C15 H32 O2 P2 Pd2'
_chemical_formula_weight         519.16
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.529(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.659(2)
_cell_length_b                   11.105(3)
_cell_length_c                   10.452(3)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.13
_cell_volume                     1074.8(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10548
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.440
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2267 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                4615
_reflns_number_total             4810
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110708k_si_002_6.cif
_cod_data_source_block           COMPOUND_20
_cod_original_formula_sum        'Pd2 P2 C15 H32 O2'
_cod_database_code               4105756