Total Structure and Optical Properties of a Phosphine/Thiolate-Protected Au24 Nanocluster
Anindita Das; Tao Li; Katsuyuki Nobusada; Qiong Zeng; Nathaniel L. Rosi; Rongchao Jin; Journal of the American Chemical Society 134 (2012) 20286–20289; doi:10.1021/ja3101566

data_4119026
_publ_section_title
;
 Total Structure and Optical Properties of a Phosphine/Thiolate-Protected
 Au24 Nanocluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20286
_journal_page_last               20289
_journal_paper_doi               10.1021/ja3101566
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C220 H185 Au24 Br1.34 Cl0.67 P10 S5'
_chemical_formula_weight         8156.13
_chemical_name_common            Au24(PPh3)10(SR)5ClBr
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.895(2)
_cell_angle_beta                 91.108(2)
_cell_angle_gamma                96.509(2)
_cell_formula_units_Z            2
_cell_length_a                   20.3811(6)
_cell_length_b                   26.9813(9)
_cell_length_c                   27.5389(9)
_cell_measurement_reflns_used    9053
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      60.737
_cell_measurement_theta_min      2.610
_cell_volume                     14375.1(8)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            236346
_diffrn_reflns_theta_full        61.24
_diffrn_reflns_theta_max         61.24
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    23.778
_exptl_absorpt_correction_T_max  0.7969
_exptl_absorpt_correction_T_min  0.0696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             7378
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.182
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2301
_refine_ls_number_reflns         43190
_refine_ls_number_restraints     1009
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+118.9016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                27960
_reflns_number_total             43190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3101566_si_002.cif
_cod_data_source_block           aups550_0m
_cod_database_code               4119026