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_4111016
_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         'C40 H28 Cl2 F6 O4 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H32 Cl6 F6 O4 P2 Pd2'
_chemical_formula_weight         1202.12
_chemical_name_common            'cis-Pd2(C6H4PPh2)(O2CCF3)2Cl2, 2CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.8940(10)
_cell_angle_beta                 91.5210(10)
_cell_angle_gamma                111.8540(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4873(9)
_cell_length_b                   12.2811(10)
_cell_length_c                   17.4297(14)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.29
_cell_volume                     2258.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7719
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0327P)^2^+3.4478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                6367
_reflns_number_total             7719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0656595si20060814_035636_1.cif
_cod_data_source_block           xl
_cod_database_code               4111016