Metal-Metal Interactions in Heterobimetallic d8-d10 Complexes. Structures and Spectroscopic Investigation of [M'M''(μ-dcpm)2(CN)2]+ (M' = Pt, Pd; M'' = Cu, Ag, Au) and Related Complexes by UV-vis Absorption and Resonance Raman Spectroscopy and ab Initio Calculations
Bao-Hui Xia; Hong-Xing Zhang; Chi-Ming Che; King-Hung Leung; David Lee Phillips; Nianyong Zhu; Zhong-Yuan Zhou; Journal of the American Chemical Society 125 (2003) 10362–10374; doi:10.1021/ja0355325

data_4114090
_publ_section_title
;
 Metal-Metal Interactions in Heterobimetallic d8-d10 Complexes. Structures
 and Spectroscopic Investigation of [M'M''(\m-dcpm)2(CN)2]+ (M' = Pt, Pd;
 M'' = Cu, Ag, Au) and Related Complexes by UV-vis Absorption and
 Resonance Raman Spectroscopy and ab Initio Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10362
_journal_page_last               10374
_journal_paper_doi               10.1021/ja0355325
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C54 H100 Au Cl N2 O2 P4 Pd'
_chemical_formula_sum            'C54 H100 Au Cl N2 O2 P4 Pd'
_chemical_formula_weight         1272.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.247(4)
_cell_length_b                   13.113(3)
_cell_length_c                   25.482(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6423(3)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46809
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.256
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         21853
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                17808
_reflns_number_total             21853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0355325si20030417_114234.cif
_cod_data_source_block           complex7a_0.5Et2O_1.5H2O
_cod_original_cell_volume        6423(2)
_cod_database_code               4114090