Assembly of the heterometallic Au(I)-M(I) (M = Cu, Ag) clusters containing the dialkyne-derived diphosphines: synthesis, luminescence and theoretical studies.
Koshevoy, Igor O.; Ostrova, Polina V.; Karttunen, Antti J.; Melnikov, Alexei S.; Khodorkovskiy, Mikhail A.; Haukka, Matti; Jänis, Janne; Tunik, Sergey P.; Pakkanen, Tapani A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9022–9031; doi:10.1039/c0dt00587h

data_7026671
_publ_section_title
;
 Assembly of the heterometallic Au(I)-M(I) (M = Cu, Ag) clusters
 containing the dialkyne-derived diphosphines: synthesis, luminescence and
 theoretical studies.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9022
_journal_page_last               9031
_journal_paper_doi               10.1039/c0dt00587h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'(C132 H90 Ag2 Au6 P6), 2(C4 H10 O), 0.5(C3 H6 O), 2(Cl O4), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C144 H118 Ag2 Au6 Cl7 O10.5 P6'
_chemical_formula_weight         3847.89
_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                 104.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3069(7)
_cell_length_b                   38.0835(14)
_cell_length_c                   21.3562(8)
_cell_measurement_reflns_used    12704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     15193.6(10)
_computing_cell_refinement       'EvalCCD (Duisenberg, 2003)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'EvalCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Diamond v.3.2d (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 0.964
_diffrn_measured_fraction_theta_max 0.962
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            117015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_correction_T_min  0.1967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7372
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_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         2.954
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1646
_refine_ls_number_reflns         26055
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0735
_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^)+(0.0387P)^2^+477.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                18467
_reflns_number_total             26055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00587h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C144 H118 Ag2 Au6 Cl7 O10.50 P6'
_cod_database_code               7026671