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_4079787
_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         'C22 H29 F3 N4 O2 Pt Si2'
_chemical_formula_sum            'C22 H29 F3 N4 O2 Pt Si2'
_chemical_formula_weight         689.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.427(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6502(12)
_cell_length_b                   20.061(4)
_cell_length_c                   20.159(4)
_cell_measurement_reflns_used    16923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.05
_cell_volume                     2684.6(9)
_computing_cell_refinement       'CrystalClear 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov, et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov, et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27869
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.362
_exptl_absorpt_correction_T_max  0.5001
_exptl_absorpt_correction_T_min  0.2484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4604
_reflns_number_total             6155
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300330y_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4079787