Bimetallic Cluster Complexes: The Synthesis, Structures, and Bonding of Ruthenium Carbonyl Cluster Complexes Containing Palladium and Platinum with the Bulky Tri-tert-butyl-phosphine Ligand
Richard D. Adams; Burjor Captain; Wei Fu; Michael B. Hall; Josiah Manson; Mark D. Smith; Charles Edwin Webster; Journal of the American Chemical Society 126 (2004) 5253–5267; doi:10.1021/ja039541p

data_4112476
_publ_section_title
;
 Bimetallic Cluster Complexes: The Synthesis, Structures, and Bonding of
 Ruthenium Carbonyl Cluster Complexes Containing Palladium and Platinum
 with the Bulky Tri-tert-butyl-phosphine Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5253
_journal_page_last               5267
_journal_paper_doi               10.1021/ja039541p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C60 H90 Mo N5'
_chemical_formula_weight         977.31
_chemical_name_common            (1-AdNC)2Mo(N[iPr]Ar)3
_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                91.598(2)
_cell_angle_beta                 101.624(2)
_cell_angle_gamma                101.257(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6383(11)
_cell_length_b                   10.9340(11)
_cell_length_c                   24.980(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.00
_cell_volume                     2784.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10591
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.3918
_exptl_absorpt_correction_T_min  0.2828
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+24.6213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                6210
_reflns_number_total             7199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039541psi20031119_092007_1.cif
_cod_data_source_block           002245m
_cod_original_cell_volume        2784.4(5)
_cod_database_code               4112476