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_4003321
_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_moiety         'C128 H288 Ag62 S45, 2(C24 H20 B)'
_chemical_formula_sum            'C176 H328 Ag62 B2 S45'
_chemical_formula_weight         10596.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.0000(10)
_cell_angle_beta                 64.9540(10)
_cell_angle_gamma                60.9190(12)
_cell_formula_units_Z            1
_cell_length_a                   21.5488(17)
_cell_length_b                   21.6774(17)
_cell_length_c                   22.0348(18)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.536
_cell_measurement_theta_min      2.197
_cell_volume                     7957.5(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50187
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.045
_exptl_absorpt_coefficient_mu    4.038
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             5028
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         31013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.5500P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20644
_reflns_number_total             31013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b03472_si_002.cif
_cod_data_source_block           20140620c
_cod_database_code               4003321
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.499
_shelxl_version_number           2013-2
_shelx_res_checksum              83396
_shelx_hkl_checksum              72883