An ultrastable {Ag55Mo6} nanocluster with a Ag-centered multishell structure
Kun Zhou; Yun Geng; Li-Kai Yan; Xin-Long Wang; Xian-Chun Liu; Guo-Gang Shan; Kui-Zhan Shao; Zhong-Min Su; Ying-Ning Yu; Chem.Commun. 50 (2014) 11934–; doi:10.1039/C4cc05893C

data_7115708
_publ_section_title
;
 An ultrastable {Ag55Mo6} nanocluster with a Ag-centered multishell
 structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              11934
_journal_paper_doi               10.1039/C4cc05893C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C180 H270 Ag55 Mo6 O60'
_chemical_formula_weight         9902.45
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.261
_cell_length_b                   22.261
_cell_length_c                   47.421
_cell_measurement_reflns_used    35487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.83
_cell_volume                     20351.231
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            35487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.4091
_exptl_absorpt_correction_T_min  0.3869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14001
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+275.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5891
_reflns_number_total             7971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05893c2.cif
_cod_data_source_block           ccc
_cod_original_cell_volume        20351.2
_cod_database_code               7115708