Metal-metal bonding in sterically frustrated dipalladium species.
Deeken, Stefan; Motz, Günter; Bezugly, Viktor; Borrmann, Horst; Wagner, Frank R.; Kempe, Rhett; Inorganic chemistry 45 (2006) 9160–9162; doi:10.1021/ic0610987

data_4350526
_publ_section_title
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 Metal-metal bonding in sterically frustrated dipalladium species.
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_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9160
_journal_page_last               9162
_journal_paper_doi               10.1021/ic0610987
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C56.25 H77 N6 Pd2'
_chemical_formula_weight         1050.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 92.297(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.1670(10)
_cell_length_b                   26.307(2)
_cell_length_c                   15.5220(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_volume                     5372.3(7)
_computing_data_collection       STOE-X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10044
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.560
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                7133
_reflns_number_total             10044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610987si20060927_105930.cif
_cod_data_source_block           k067
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4350526