Synthesis, Characterization, Photophysical, and Theoretical Studies of Supramolecular Gold(I)-Silver(I) Alkynyl-Phosphine Complexes
Koshevoy, Igor O.; Karttunen, Antti J.; Tunik, Sergey P.; Haukka, Matti; Selivanov, Stanislav I.; Melnikov, Alexei S.; Serdobintsev, Pavel Yu.; Pakkanen, Tapani A.; Organometallics 28 (2009) 1369–; doi:10.1021/om8010036

data_4068648
_publ_section_title
;
 Synthesis, Characterization, Photophysical, and Theoretical Studies of
 Supramolecular Gold(I)-Silver(I) Alkynyl-Phosphine Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1369
_journal_paper_doi               10.1021/om8010036
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C146 H107 Ag3 Au6 P6, 2(P F6), (C7 H8)'
_chemical_formula_sum            'C153 H115 Ag3 Au6 F12 P8'
_chemical_formula_weight         3934.62
_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                101.104(14)
_cell_angle_beta                 100.071(8)
_cell_angle_gamma                106.638(9)
_cell_formula_units_Z            2
_cell_length_a                   16.7570(12)
_cell_length_b                   16.871(4)
_cell_length_c                   27.920(7)
_cell_measurement_reflns_used    21008
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     7196(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            79074
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    6.643
_exptl_absorpt_correction_T_max  0.6322
_exptl_absorpt_correction_T_min  0.2171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The contribution of the disordered solvent to the calculated structure factors 
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990), 
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         4.144
_refine_diff_density_min         -3.130
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         24184
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                14467
_reflns_number_total             24184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8010036_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        7196(2)
_cod_database_code               4068648