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_4114089
_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            'C53 H94 B Cl2 Cu F4 N2 P4 Pt'
_chemical_formula_weight         1299.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.761(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4799(15)
_cell_length_b                   19.3868(17)
_cell_length_c                   19.1861(17)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1
_cell_volume                     6108.7(9)
_computing_cell_refinement       'BRUKER SMART '
_computing_data_collection       'BRUKER SMART '
_computing_data_reduction        'BRUKER SHELXTL '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41584
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   SABABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00037(3)
_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   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         14085
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                7130
_reflns_number_total             14085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0355325si20030417_114204.cif
_cod_data_source_block           complex6_CH2Cl2
_cod_database_code               4114089