Crystal Structures of Au2 Complex and Au25 Nanocluster and Mechanistic Insight into the Conversion of Polydisperse Nanoparticles into Monodisperse Au25 Nanoclusters
Huifeng Qian; William T. Eckenhoff; Mark E. Bier; Tomislav Pintauer; Rongchao Jin; Inorganic Chemistry 50 (2011) 10735–10739; doi:10.1021/ic2012292

data_4326614
_publ_contact_author_address
;Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue
Pittsburgh, PA 15213
;
_publ_contact_author_email       rongchao@andrew.cmu.edu
_publ_contact_author_fax         412-268-1061
_publ_contact_author_name        'Dr. Rongchao Jin'
_publ_contact_author_phone       412-268-9448
_publ_section_title
;
 Crystal Structures of Au2 Complex and Au25 Nanocluster and Mechanistic
 Insight into the Conversion of Polydisperse Nanoparticles into
 Monodisperse Au25 Nanoclusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10735
_journal_page_last               10739
_journal_paper_doi               10.1021/ic2012292
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Au25 Cl2 P10 S5'
_chemical_formula_sum            'Au25 Cl2 P10 S5'
_chemical_formula_weight         5465.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            8
_cell_length_a                   36.7911(13)
_cell_length_b                   60.4299(13)
_cell_length_c                   40.1216(9)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.6445
_cell_measurement_theta_min      2.2145
_cell_volume                     89202(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \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  0.4666
_diffrn_reflns_av_sigmaI/netI    0.2100
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            294213
_diffrn_reflns_theta_full        19.63
_diffrn_reflns_theta_max         19.63
_diffrn_reflns_theta_min         0.65
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         39337
_exptl_absorpt_coefficient_mu    8.256
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.2890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_description       needle
_exptl_crystal_F_000             17912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         29.243
_refine_diff_density_min         -8.801
_refine_diff_density_rms         1.510
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00222(12)
_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   2.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         39337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.131
_refine_ls_R_factor_all          0.3716
_refine_ls_R_factor_gt           0.2826
_refine_ls_shift/su_max          4.402
_refine_ls_shift/su_mean         0.130
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5765
_refine_ls_wR_factor_ref         0.6349
_reflns_number_gt                22596
_reflns_number_total             39337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012292_si_001_1.cif
_cod_data_source_block           '[Au25(SC2H4Ph)5(PPh3)10Cl2][SbF6]'
_cod_database_code               4326614