Intensely Luminescent Homoleptic Alkynyl Decanuclear Gold(I) Clusters and Their Cationic Octanuclear Phosphine Derivatives
Igor O. Koshevoy; Yuh-Chia Chang; Antti J. Karttunen; Stanislav I. Selivanov; Janne Jänis; Matti Haukka; Tapani Pakkanen; Sergey P. Tunik; Pi-Tai Chou; Inorganic Chemistry 51 (2012) 7392–7403; doi:10.1021/ic300856h

data_4329648
_publ_section_title
;
 Intensely Luminescent Homoleptic Alkynyl Decanuclear Gold(I) Clusters and
 Their Cationic Octanuclear Phosphine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7392
_journal_page_last               7403
_journal_paper_doi               10.1021/ic300856h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C150 H90 Au10 O10, 3(C2 H6 O)'
_chemical_formula_sum            'C156 H108 Au10 O13'
_chemical_formula_weight         4160.09
_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                86.118(2)
_cell_angle_beta                 74.065(2)
_cell_angle_gamma                67.788(2)
_cell_formula_units_Z            2
_cell_length_a                   19.1899(16)
_cell_length_b                   20.1832(17)
_cell_length_c                   23.542(2)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.31
_cell_volume                     8110.4(12)
_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.3.2g (Brandenburg, 2011)'
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85428
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_T_max  0.5132
_exptl_absorpt_correction_T_min  0.1535
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The contribution of the missing 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).
Missing solvent was not taken into account in the unit cell content.
;
_refine_diff_density_max         3.172
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         27661
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                21736
_reflns_number_total             27661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300856h_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        8110.3(12)
_cod_database_code               4329648