How a Single Electron Affects the Properties of the “Non-Superatom” Au25Nanoclusters
Song, Yongbo; Jin, Shan; Kang, Xi; Xiang, Ji; Deng, Huijuan; Yu, Haizhu; Zhu, Manzhou; Chemistry of Materials 28 (2016) 2609–; doi:10.1021/acs.chemmater.5b04655

data_4002665
_publ_section_title
;
 How a Single Electron Affects the Properties of the
 &#x201C;Non-Superatom&#x201D; Au25Nanoclusters
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2609
_journal_paper_doi               10.1021/acs.chemmater.5b04655
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C210 H175 Au25 Cl2 P10 Se5, F6 Sb'
_chemical_formula_sum            'C210 H175 Au25 Cl2 F6 P10 Sb Se5'
_chemical_formula_weight         8633.81
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.927(4)
_cell_length_b                   26.416(3)
_cell_length_c                   31.341(4)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      2.19
_cell_volume                     25605(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            221040
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    15.200
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15476
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         29451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                24021
_reflns_number_total             29451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04655_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4002665--4002666.cif.'
_cod_original_cell_volume        25604(5)
_cod_database_code               4002665