Design and Performance of Rigid Nanosize Multimetallic Cartwheel Pincer Compounds as Lewis-Acid Catalysts
Dijkstra, Harm P.; Meijer, Michel D.; Patel, Jim; Kreiter, Rob; van Klink, Gerard P. M.; Lutz, Martin; Spek, Anthony L.; Canty, Allan J.; van Koten, Gerard; Organometallics 20 (2001) 3159–; doi:10.1021/om0101689

data_4077313
_publ_section_title
;
 Design and Performance of Rigid Nanosize Multimetallic Cartwheel Pincer
 Compounds as Lewis-Acid Catalysts
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3159
_journal_paper_doi               10.1021/om0101689
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C42 H57 Br3 N6 Pd3'
_chemical_formula_sum            'C42 H57 Br3 N6 Pd3'
_chemical_formula_weight         1204.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.6134(2)
_cell_length_b                   15.6134(2)
_cell_length_c                   35.2061(5)
_cell_measurement_temperature    150(2)
_cell_volume                     7432.65(17)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            32401
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0305P)^2^+25.3885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1845
_reflns_number_total             1874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0101689.cif
_cod_data_source_block           s2109a
_cod_original_cell_volume        7432.64(17)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4077313