Reversible protonation of amine-functionalized luminescent Au-Cu clusters: characterization, photophysical and theoretical studies.
Koshevoy, Igor O.; Karttunen, Antti J.; Tunik, Sergey P.; Jänis, Janne; Haukka, Matti; Melnikov, Alexei S.; Serdobintsev, Pavel Yu; Pakkanen, Tapani A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2676–2683; doi:10.1039/b922803a

data_7024931
_publ_section_title
;
 Reversible protonation of amine-functionalized luminescent Au-Cu
 clusters: characterization, photophysical and theoretical studies.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2676
_journal_page_last               2683
_journal_paper_doi               10.1039/b922803a
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C150 H132 Au6 Cu2 N6 P6, 2(F6 P), C3 H6 O, C H4 O'
_chemical_formula_sum            'C154 H142 Au6 Cu2 F12 N6 O2 P8'
_chemical_formula_weight         3893.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2833(8)
_cell_angle_beta                 66.7103(9)
_cell_angle_gamma                63.2520(8)
_cell_formula_units_Z            1
_cell_length_a                   15.4033(2)
_cell_length_b                   16.4211(3)
_cell_length_c                   17.0705(2)
_cell_measurement_reflns_used    70826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.6
_cell_volume                     3536.91(10)
_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.3.1f (Brandenburg, 2008)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70826
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    6.653
_exptl_absorpt_correction_T_max  0.4830
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.090(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1764
_refine_ls_number_reflns         30295
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.2820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                28155
_reflns_number_total             30295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922803a.txt
_cod_data_source_block           1
_cod_original_cell_volume        3536.91(9)
_cod_database_code               7024931