Two Electron Reduction: From Quantum Dots to Metal Nanoclusters
Jin, Shan; Wang, Shuxin; Xiong, Ling; Zhou, Meng; Chen, Shuang; Du, Wenjun; Xia, Andong; Pei, Yong; Zhu, Manzhou; Chemistry of Materials 28 (2016) 7905–; doi:10.1021/acs.chemmater.6b03472

data_4003320
_publ_section_title
;
 Two Electron Reduction: From Quantum Dots to Metal Nanoclusters
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7905
_journal_paper_doi               10.1021/acs.chemmater.6b03472
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C176 H328 Ag62 B2 S44'
_chemical_formula_weight         10564.58
_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_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                87.7621(17)
_cell_angle_beta                 64.8727(16)
_cell_angle_gamma                60.9692(15)
_cell_formula_units_Z            1
_cell_length_a                   21.432(3)
_cell_length_b                   21.539(3)
_cell_length_c                   21.910(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.612
_cell_measurement_theta_min      2.232
_cell_volume                     7826.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57410
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.4798
_exptl_absorpt_correction_T_min  0.4396
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5012
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         5.534
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         28028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1134
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3230
_refine_ls_wR_factor_ref         0.3597
_reflns_number_gt                14178
_reflns_number_total             28028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b03472_si_003.cif
_cod_data_source_block           a
_cod_original_cell_volume        7826.2(18)
_cod_database_code               4003320