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_4002666
_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, C24 H20 B, F6 Sb'
_chemical_formula_sum            'C234 H195 Au25 B Cl2 F6 P10 Sb Se5'
_chemical_formula_weight         8953.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 133.273(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.378(2)
_cell_length_b                   29.361(2)
_cell_length_c                   40.7368(16)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.31
_cell_volume                     23842(3)
_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
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            233703
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    16.328
_exptl_absorpt_correction_T_max  0.03
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16152
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2557
_refine_ls_number_reflns         54493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0549
_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^)+(0.06P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                39939
_reflns_number_total             54493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04655_si_003.cif
_cod_data_source_block           ttt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002665--4002666.cif.
;
_cod_original_cell_volume        23843(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4002666