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_4068170
_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         'C57 H77 N4 Pd2 Cl'
_chemical_formula_sum            'C57 H77 Cl N4 Pd2'
_chemical_formula_weight         1066.52
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.6640(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.4847(12)
_cell_length_b                   12.2424(7)
_cell_length_c                   24.6093(14)
_cell_measurement_reflns_used    43913
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.99
_cell_volume                     5695.0(6)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0851
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2224.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12999
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+3.0611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                8075
_reflns_number_total             13596
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om201163k_si_002.cif
_cod_data_source_block           '_III-IPr-A'
_cod_original_formula_sum        'C57 H77 N4 Pd2 Cl'
_cod_database_code               4068170