Synthesis, photophysical and theoretical studies of luminescent silver(I)-copper(I) alkynyl-diphosphine complexes.
Koshevoy, Igor O.; Karttunen, Antti J.; Lin, Yi-Chih; Lin, Chao-Chen; Chou, Pi-Tai; Tunik, Sergey P.; Haukka, Matti; Pakkanen, Tapani A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2395–2403; doi:10.1039/b920856a

data_7024750
_publ_section_title
;
 Synthesis, photophysical and theoretical studies of luminescent
 silver(I)-copper(I) alkynyl-diphosphine complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2395
_journal_page_last               2403
_journal_paper_doi               10.1039/b920856a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'(C244 H212 N8 P12 Ag4 Cu), 4(P F6), 5(C2 H3 N), 3(C H2 Cl2)'
_chemical_formula_sum            'C257 H233 Ag8 Cl6 Cu2 F24 N13 P16'
_chemical_formula_weight         5657.82
_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                81.9800(10)
_cell_angle_beta                 87.162(9)
_cell_angle_gamma                78.3190(10)
_cell_formula_units_Z            1
_cell_length_a                   17.4900(2)
_cell_length_b                   18.5715(3)
_cell_length_c                   20.4761(4)
_cell_measurement_reflns_used    26532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     6447.96(18)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.2c (Brandenburg, 2009)'
_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 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116760
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_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         2.883
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         23031
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0772P)^2^+53.9596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                19113
_reflns_number_total             23031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920856a.txt
_cod_data_source_block           3
_cod_database_code               7024750