Structural and Theoretical Basis for Ligand Exchange on Thiolate Monolayer Protected Gold Nanoclusters
Christine L. Heinecke; Thomas W. Ni; Sami Malola; Ville Mäkinen; O. Andrea Wong; Hannu Häkkinen; Christopher J. Ackerson; Journal of the American Chemical Society 134 (2012) 13316–13322; doi:10.1021/ja3032339

data_4118497
_publ_section_title
;
 Structural and Theoretical Basis for Ligand Exchange on Thiolate
 Monolayer Protected Gold Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13316
_journal_page_last               13322
_journal_paper_doi               10.1021/ja3032339
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C308 H488 Au102 Br O99 S44'
_chemical_formula_weight         27356.12
_chemical_name_common            Br_exchanged_Au102
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.300(6)
_cell_length_b                   57.100(11)
_cell_length_c                   38.200(8)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      90
_cell_measurement_theta_min      0
_cell_volume                     62377(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 165.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  NOIR-1_MBC
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  Rosenbaum-Rock_Si(111)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82700
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35852
_diffrn_reflns_theta_full        16.00
_diffrn_reflns_theta_max         16.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    24.134
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.913
_exptl_crystal_description       Rod-like
_exptl_crystal_F_000             47700
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .01
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         9650
_refine_ls_number_restraints     9537
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          1.707
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.3042
_reflns_number_gt                5512
_reflns_number_total             9650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3032339_si_001.cif
_cod_data_source_block           ch1x4_15_xprep_actual_r14_acta
_cod_original_cell_volume        62377(22)
_cod_database_code               4118497