Ligand-Stabilized Au13Cux (x= 2, 4, 8) Bimetallic Nanoclusters: Ligand Engineering to Control the Exposure of Metal Sites
Huayan Yang; Yu Wang; Jing Lei; Lei Shi; Xiaohu Wu; Ville Mäkinen; Shuichao Lin; Zichao Tang; Jian He; Hannu Häkkinen; Lansun Zheng; Nanfeng Zheng; Journal of the American Chemical Society 135 (2013) 9568–9571; doi:10.1021/ja402249s

data_4120008
_publ_contact_author_address
;
State Key Laboratory of Physical Chemistry of Solid Surfaces 
and Department of Chemistry
Xiamen University
422 Siming South Road
Xiamen, Fujian 361005
P. R. China
http://210.34.14.15/kydw_ktz/nfzheng/index.html
;
_publ_contact_author_email       nfzheng@xmu.edu.cn
_publ_contact_author_fax         +86-592-2183047
_publ_contact_author_name        'Nanfeng Zheng'
_publ_contact_author_phone       +86-592-2186821
_publ_section_title
;
 Ligand-Stabilized Au13Cux (x= 2, 4, 8) Bimetallic Nanoclusters: Ligand
 Engineering to Control the Exposure of Metal Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9568
_journal_page_last               9571
_journal_paper_doi               10.1021/ja402249s
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C65 H58 Au13 Cl10.5 Cu8 N12 O3 S12'
_chemical_formula_weight         4881.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.71(3)
_cell_angle_beta                 104.64(3)
_cell_angle_gamma                90.33(3)
_cell_formula_units_Z            2
_cell_length_a                   15.462(3)
_cell_length_b                   16.278(3)
_cell_length_c                   21.093(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5117.3(18)
_computing_cell_refinement
; 
_computing_cell_refinement       ;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    20.736
_exptl_absorpt_correction_T_max  0.2878
_exptl_absorpt_correction_T_min  0.1470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_description       block
_exptl_crystal_F_000             4371
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.117
_refine_diff_density_min         -4.217
_refine_diff_density_rms         0.466
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17936
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+96.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                12017
_reflns_number_total             17936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402249s_si_004.cif
_cod_data_source_block           XMC6
_cod_original_cell_volume        5117.2(18)
_cod_original_formula_sum        'C65 H58 Au13 Cl10.50 Cu8 N12 O3 S12'
_cod_database_code               4120008