Dinuclear nickel and palladium complexes with bridging 2,5-diamino-1,4-benzoquinonediimines: synthesis, structures, and catalytic oligomerization of ethylene.
Taquet, Jean-Philippe; Siri, Olivier; Braunstein, Pierre; Welter, Richard; Inorganic chemistry 45 (2006) 4668–4676; doi:10.1021/ic060019o

data_4350211
_publ_section_title
;
 Dinuclear nickel and palladium complexes with bridging
 2,5-diamino-1,4-benzoquinonediimines: synthesis, structures, and
 catalytic oligomerization of ethylene.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4668
_journal_page_last               4676
_journal_paper_doi               10.1021/ic060019o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H60 N4 O4 Pd2'
_chemical_formula_sum            'C36 H60 N4 O4 Pd2'
_chemical_formula_weight         825.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                62.43(5)
_cell_angle_beta                 88.13(5)
_cell_angle_gamma                76.50(5)
_cell_formula_units_Z            1
_cell_length_a                   9.6470(10)
_cell_length_b                   10.5210(10)
_cell_length_c                   11.1550(10)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     972.2(6)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4186
_reflns_number_total             5675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060019osi20060105_101638.cif
_cod_data_source_block           10a
_cod_original_cell_volume        972.19(55)
_cod_database_code               4350211