Stepwise 1D Growth of Luminescent Au(I)-Ag(I) Phosphine-Alkynyl Clusters: Synthesis, Photophysical, and Theoretical Studies
Igor O. Koshevoy; Chia-Li Lin; Antti J. Karttunen; Janne Jänis; Matti Haukka; Sergey P. Tunik; Pi-Tai Chou; Tapani A. Pakkanen; Inorganic Chemistry 50 (2011) 2395–2403; doi:10.1021/ic102204h

data_4324637
_publ_section_title
;
 Stepwise 1D Growth of Luminescent Au(I)-Ag(I) Phosphine-Alkynyl Clusters:
 Synthesis, Photophysical, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2395
_journal_page_last               2403
_journal_paper_doi               10.1021/ic102204h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C240 H156 Ag10 Au12 P4'
_chemical_formula_sum            'C240 H156 Ag10 Au12 P4'
_chemical_formula_weight         6605.83
_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                101.633(5)
_cell_angle_beta                 90.727(5)
_cell_angle_gamma                99.280(5)
_cell_formula_units_Z            2
_cell_length_a                   16.367(2)
_cell_length_b                   25.136(3)
_cell_length_c                   30.533(4)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.52
_cell_volume                     12129(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2f (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            108412
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    8.081
_exptl_absorpt_correction_T_max  0.5109
_exptl_absorpt_correction_T_min  0.3730
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             6148
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The contribution of the missing solvent molecules and anios 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         9.510
_refine_diff_density_min         -3.814
_refine_diff_density_rms         0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         39919
_refine_ls_number_restraints     1448
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3041
_refine_ls_wR_factor_ref         0.3499
_reflns_number_gt                20154
_reflns_number_total             39919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102204h_si_002_2.cif
_cod_data_source_block           3
_cod_database_code               4324637