High Yield Syntheses of Stable, Singly Bonded Pd26+ Compounds
F. Albert Cotton; Igor O. Koshevoy; Pascual Lahuerta; Carlos A. Murillo; Mercedes Sanaú; M. Angeles Ubeda; Qinliang Zhao; Journal of the American Chemical Society 128 (2006) 13674–13675; doi:10.1021/ja0656595

data_4111017
_publ_section_title
;
 High Yield Syntheses of Stable, Singly Bonded Pd26+ Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13674
_journal_page_last               13675
_journal_paper_doi               10.1021/ja0656595
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C46 H46 Cl2 O4 P2 Pd2'
_chemical_formula_sum            'C46 H46 Cl2 O4 P2 Pd2'
_chemical_formula_weight         1008.47
_chemical_name_common            cis-Pd2(C6H4PPh2)(O2CCMe3)2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7110(3)
_cell_length_b                   17.1950(4)
_cell_length_c                   21.1460(7)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.29
_cell_volume                     4258.2(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1990
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36881
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.8282
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00053(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+5.3709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2057
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0656595si20060814_035636_2.cif
_cod_data_source_block           xl2
_cod_database_code               4111017