Mechanistic Studies of the Insertion of CO2into Palladium(I) Bridging Allyl Dimers
Hruszkewycz, Damian P.; Wu, Jianguo; Green, Jennifer C.; Hazari, Nilay; Schmeier, Timothy J.; Organometallics 31 (2012) 470–; doi:10.1021/om201163k

data_4068165
_publ_section_title
;
 Mechanistic Studies of the Insertion of CO2into Palladium(I) Bridging
 Allyl Dimers
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              470
_journal_paper_doi               10.1021/om201163k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H52 P2 Pd2'
_chemical_formula_sum            'C24 H52 P2 Pd2'
_chemical_formula_weight         1230.84
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.537(5)
_cell_angle_beta                 82.375(5)
_cell_angle_gamma                75.941(5)
_cell_formula_units_Z            4
_cell_length_a                   8.904(3)
_cell_length_b                   15.036(5)
_cell_length_c                   23.694(7)
_cell_measurement_reflns_used    10064
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.96
_cell_volume                     2929.2(16)
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28562
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12761
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0184P)^2^+0.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                8555
_reflns_number_total             12761
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om201163k_si_002.cif
_cod_data_source_block           '_I-PiPr3-A'
_cod_original_cell_volume        2929.0(16)
_cod_original_formula_sum        'Pd4 P4 C48 H104'
_cod_database_code               4068165