Crystal Structure and Optical Properties of the [Ag62S12(SBu(t))32](2+) Nanocluster with a Complete Face-Centered Cubic Kernel.
Jin, Shan; Wang, Shuxin; Song, Yongbo; Zhou, Meng; Zhong, Juan; Zhang, Jun; Xia, Andong; Pei, Yong; Chen, Man; Li, Peng; Zhu, Manzhou; Journal of the American Chemical Society 136 (2014) 15559–15565; doi:10.1021/ja506773d

data_4122850
_publ_section_title
;
 Crystal Structure and Optical Properties of the [Ag62S12(SBu(t))32](2+)
 Nanocluster with a Complete Face-Centered Cubic Kernel.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15559
_journal_page_last               15565
_journal_paper_doi               10.1021/ja506773d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C128 H288 Ag62 S44, 2(C24 H20 B)'
_chemical_formula_sum            'C176 H328 Ag62 B2 S44'
_chemical_formula_weight         10564.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.052(2)
_cell_angle_beta                 64.744(2)
_cell_angle_gamma                60.903(3)
_cell_formula_units_Z            1
_cell_length_a                   21.4604(15)
_cell_length_b                   21.6292(15)
_cell_length_c                   22.0437(17)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.20
_cell_volume                     7888.8(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            100384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.028
_diffrn_reflns_theta_min         1.047
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_F_000             5012
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         38195
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.5500P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29737
_reflns_number_total             38195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja506773d_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4122850.cif.'
_cod_database_code               4122850
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.468
_shelxl_version_number           2013-2
_shelx_res_checksum              86318
_shelx_hkl_checksum              57653