Luminescent Molecular Ag-S Nanocluster [Ag62S13(SBut)32](BF4)4
Gen Li; Zhen Lei; Quan-Ming Wang; Journal of the American Chemical Society 132 (2010) 17678–17679; doi:10.1021/ja108684m

data_4103700
_publ_section_title
;
 Luminescent Molecular Ag-S Nanocluster [Ag62S13(SBut)32](BF4)4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17678
_journal_page_last               17679
_journal_paper_doi               10.1021/ja108684m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C132 H316 Ag62 B4 F16 O10 S45'
_chemical_formula_weight         10541.73
_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                91.558(2)
_cell_angle_beta                 118.826(4)
_cell_angle_gamma                115.036(2)
_cell_formula_units_Z            1
_cell_length_a                   20.9194(7)
_cell_length_b                   21.4218(4)
_cell_length_c                   21.4404(8)
_cell_measurement_temperature    173(2)
_cell_volume                     7295.9(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74067
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.4723
_exptl_absorpt_correction_T_min  0.2713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             4986
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.377
_refine_diff_density_min         -2.818
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         39260
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                22764
_reflns_number_total             39260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108684m_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        7295.9(4)
_cod_database_code               4103700