Preparation, Spectroscopic Characterization, and Frontier MO Study of the Heteronuclear Luminescent [Pt2Au2(dmb)2(PPh3)4](PF6)2 Cluster (dmb = 1,8-Diisocyano-p-menthane). A Cluster with a Formal Au0-Au0 Bond Encapsulated inside a "Pt2(dmb)22+" Fragment
Tianle Zhang; Marc Drouin; Pierre D. Harvey; Inorganic Chemistry 38 (1999) 4928–4936; doi:10.1021/ic981187m

data_4322344
_publ_section_title
;
 Preparation, Spectroscopic Characterization, and Frontier MO Study of the
 Heteronuclear Luminescent [Pt2Au2(dmb)2(PPh3)4](PF6)2 Cluster (dmb =
 1,8-Diisocyano-p-menthane). A Cluster with a Formal Au0-Au0 Bond
 Encapsulated inside a "Pt2(dmb)22+" Fragment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4928
_journal_page_last               4936
_journal_paper_doi               10.1021/ic981187m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C48 H48 Au F6 N2 P3 Pt'
_chemical_formula_weight         1251.85
_chemical_name_systematic
;
[Pt2Au2(dmb)2(PPh3)4](PF6)2
;
_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
_cell_angle_alpha                63.790(5)
_cell_angle_beta                 80.348(7)
_cell_angle_gamma                86.711(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0371(9)
_cell_length_b                   14.0188(9)
_cell_length_c                   15.3362(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     2288.6(3)
_computing_cell_refinement       DIFRAC
_computing_data_collection       DIFRAC
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8634
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    13.076
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0883P)^2^+0.7132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                6519
_reflns_number_total             8634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981187m.cif
_cod_data_source_block           IC981187M
_cod_database_code               4322344