Supramolecular Luminescent Gold(I)-Copper(I) Complexes: Self-Assembly of the AuxCuy Clusters inside the [Au3(diphosphine)3]3+ Triangles
Igor O. Koshevoy; Antti J. Karttunen; Sergey P. Tunik; Matti Haukka; Stanislav I. Selivanov; Alexei S. Melnikov; Pavel Yu. Serdobintsev; Mikhail A. Khodorkovskiy; Tapani A. Pakkanen; Inorganic Chemistry 47 (2008) 9478–9488; doi:10.1021/ic801073k

data_4306159
_publ_section_title
;
Supramolecular Luminescent Gold(I)-Copper(I) Complexes: Self-Assembly of
the AuxCuy Clusters inside the [Au3(diphosphine)3]3+ Triangles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9478
_journal_page_last               9488
_journal_paper_doi               10.1021/ic801073k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'(C138 H102 Au6 Cu2 P6), 3.5(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C148.5 H123 Au6 Cu2 F12 O3.5 P8'
_chemical_formula_weight         3748.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 103.810(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.745(3)
_cell_length_b                   23.499(5)
_cell_length_c                   33.893(9)
_cell_measurement_reflns_used    13150
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     13724(5)
_computing_cell_refinement       'EvalCCD (Duisenberg, 1998-2003)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998-2003)'
_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    'SHELXH-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            96098
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_T_max  0.3331
_exptl_absorpt_correction_T_min  0.2361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.720
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         26865
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+109.5549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                17640
_reflns_number_total             26865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801073k_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C148.50 H123 Au6 Cu2 F12 O3.50 P8'
_cod_database_code               4306159