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_4114088
_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_sum            'C54 H96 Ag F3 N2 O4 P4 Pt S'
_chemical_formula_weight         1353.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.934(6)
_cell_length_b                   18.830(4)
_cell_length_c                   26.820(6)
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1
_cell_volume                     12592(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.2587
_diffrn_reflns_av_sigmaI/netI    0.3152
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83326
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   'multi scans'
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2430
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4333
_reflns_number_total             14575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0355325si20030417_114148.cif
_cod_data_source_block           complex5_CH3OH
_cod_database_code               4114088