Crystal Structure of Faradaurate-279: Au<sub>279</sub>(SPh-tBu)<sub>84</sub> Plasmonic Nanocrystal Molecules.
Sakthivel, Naga Arjun; Theivendran, Shevanuja; Ganeshraj, Vigneshraja; Oliver, Allen G.; Dass, Amala; Journal of the American Chemical Society 139 (2017) 15450–15459; doi:10.1021/jacs.7b08651

data_4131683
_publ_section_title
;
 Crystal Structure of Faradaurate-279:
 Au<sub>279</sub>(SPh-tBu)<sub>84</sub> Plasmonic Nanocrystal Molecules.
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_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15450
_journal_page_last               15459
_journal_paper_doi               10.1021/jacs.7b08651
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C840 H1092 Au279 S83'
_chemical_formula_sum            'C840 H1092 Au279 S83'
_chemical_formula_weight         68803.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.532(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.924(5)
_cell_length_b                   95.717(12)
_cell_length_c                   36.659(5)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      60.29
_cell_measurement_theta_min      2.48
_cell_volume                     125659(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       88
_diffrn_reflns_limit_k_min       -85
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            320841
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        45.806
_diffrn_reflns_theta_max         45.806
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'Incoatec micro-focus'
_exptl_absorpt_coefficient_mu    60.971
_exptl_absorpt_correction_T_max  0.1523
_exptl_absorpt_correction_T_min  0.0357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.637
_exptl_crystal_description       tablet
_exptl_crystal_F_000             118004
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         12.087
_refine_diff_density_min         -9.824
_refine_diff_density_rms         0.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.743
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2851
_refine_ls_number_reflns         95334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.743
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.1372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3456
_refine_ls_wR_factor_ref         0.3968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44100
_reflns_number_total             95334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08651_si_002.cif
_cod_data_source_block           au279
_cod_original_cell_volume        125659(28)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131683
_shelx_shelxl_version_number     2016/6
_diffrn_source_monochromator     'MONTEL Multi-layer'
_shelx_res_checksum              9757
_shelx_hkl_checksum              32871