Metallophilicity-driven dynamic aggregation of a phosphorescent gold(i)-silver(i) cluster prepared by solution-based and mechanochemical approaches.
Ni, Wen-Xiu; Qiu, Yu-Min; Li, Mian; Zheng, Ji; Sun, Raymond Wai-Yin; Zhan, Shun-Ze; Ng, Seik Weng; Li, Dan; Journal of the American Chemical Society 136 (2014) 9532–9535; doi:10.1021/ja5025113

data_4122132
_publ_section_title
;
 Metallophilicity-driven dynamic aggregation of a phosphorescent
 gold(i)-silver(i) cluster prepared by solution-based and mechanochemical
 approaches.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9532
_journal_page_last               9535
_journal_paper_doi               10.1021/ja5025113
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C39 H27 Au3 N6 S3'
_chemical_formula_sum            'C39 H27 Au3 N6 S3'
_chemical_formula_weight         1266.75
_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                 101.1530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4235(2)
_cell_length_b                   17.2123(2)
_cell_length_c                   27.4854(3)
_cell_measurement_reflns_used    35117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4780
_cell_measurement_theta_min      2.9000
_cell_volume                     7158.85(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0469
_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       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            119715
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    12.480
_exptl_absorpt_correction_T_max  0.3159
_exptl_absorpt_correction_T_min  0.2122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.163
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16456
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+129.9227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                13320
_reflns_number_total             16456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5025113_si_003.cif
_cod_data_source_block           Au3-a
_cod_depositor_comments
'Adding full bibliography for 4122132--4122134.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4122132