Synthesis, Characterization, Photoluminescence, and Simulations of a CCC-NHC-Supported Pt2Ag2Mixed-Metal Cluster Containing a PtAg2Metallacyclopropane
Zhang, Xiaofei; Cao, Bei; Valente, Edward J.; Hollis, T. Keith; Organometallics 32 (2013) 752–; doi:10.1021/om300330y

data_4079786
_publ_section_title
;
 Synthesis, Characterization, Photoluminescence, and Simulations of a
 CCC-NHC-Supported Pt2Ag2Mixed-Metal Cluster Containing a
 PtAg2Metallacyclopropane
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              752
_journal_paper_doi               10.1021/om300330y
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C53 H70 Ag2 F12 N8 O8 Pt2 Si4'
_chemical_formula_sum            'C106 H140 Ag4 F24 N16 O16 Pt4 Si8'
_chemical_formula_weight         3786.90
_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                65.227(4)
_cell_angle_beta                 86.256(3)
_cell_angle_gamma                69.667(4)
_cell_formula_units_Z            1
_cell_length_a                   15.2722(6)
_cell_length_b                   15.7319(6)
_cell_length_c                   16.6232(6)
_cell_measurement_reflns_used    17346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3
_cell_volume                     3385.2(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38468
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.829
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         20407
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                13739
_reflns_number_total             20407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300330y_si_002.cif
_cod_data_source_block           up049
_cod_original_cell_volume        3385.2(2)
_cod_database_code               4079786