The Reaction of Carbon Dioxide with Palladium Allyl Bonds.
Wu, Jianguo; Green, Jennifer C.; Hazari, Nilay; Hruszkewycz, Damian P.; Incarvito, Christopher D.; Schmeier, Timothy J.; Organometallics 29 (2010) 6369–6376; doi:10.1021/om1007456

data_4066976
_publ_section_title
;
 The Reaction of Carbon Dioxide with Palladium Allyl Bonds.
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6369
_journal_page_last               6376
_journal_paper_doi               10.1021/om1007456
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C6 H14 Cl P Pd '
_chemical_formula_sum            'C6 H14 Cl P Pd'
_chemical_formula_weight         259.00
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.6980(19)
_cell_length_b                   10.4588(17)
_cell_length_c                   16.084(3)
_cell_measurement_reflns_used    11439
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1967.8(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2253
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0242P)^2^+2.7778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1822
_reflns_number_total             2253
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om1007456_si_002.cif
_cod_data_source_block           '_(allyl)Pd(PMe3)Cl'
_cod_original_cell_volume        1967.9(6)
_cod_original_formula_sum        'C6 H14 Cl P Pd '
_cod_database_code               4066976