Bimetallic η6,η1NCN-Pincer Ruthenium Palladium Complexes with η6-RuCp Coordination: Synthesis, X-ray Structures, and Catalytic Properties⊥
Bonnet, Sylvestre; van Lenthe, Joop H.; Siegler, Maxime A.; Spek, Anthony L.; van Koten, Gerard; Gebbink, Robertus J. M. Klein; Organometallics 28 (2009) 2325–; doi:10.1021/om801200c

data_4069009
_publ_section_title
;
 Bimetallic \h6,\h1NCN-Pincer Ruthenium Palladium Complexes with \h6-RuCp
 Coordination: Synthesis, X-ray Structures, and Catalytic
 Properties&#x22A5;
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2325
_journal_paper_doi               10.1021/om801200c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C28 H38 Cl N2 Pd Ru, B F4'
_chemical_formula_sum            'C28 H38 B Cl F4 N2 Pd Ru'
_chemical_formula_weight         732.33
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.019(2)
_cell_angle_beta                 77.718(2)
_cell_angle_gamma                63.285(2)
_cell_formula_units_Z            4
_cell_length_a                   14.1334(5)
_cell_length_b                   14.7569(5)
_cell_length_c                   16.1141(6)
_cell_measurement_reflns_used    18370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.55
_cell_volume                     2909.14(19)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12040
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12040
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0245P)^2^+17.8830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                9157
_reflns_number_total             12040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om801200c_si_002.cif
_cod_data_source_block           5+
_cod_original_cell_volume        2909.14(18)
_cod_database_code               4069009