Golden Opportunity: A Clickable Azide-Functionalized [Au<sub>25</sub>(SR)<sub>18</sub>]<sup>-</sup> Nanocluster Platform for Interfacial Surface Modifications.
Gunawardene, Praveen N.; Corrigan, John F.; Workentin, Mark S.; Journal of the American Chemical Society 141 (2019) 11781–11785; doi:10.1021/jacs.9b05182

data_4128551
_publ_section_title
;
 Golden Opportunity: A Clickable Azide-Functionalized
 [Au<sub>25</sub>(SR)<sub>18</sub>]<sup>-</sup> Nanocluster Platform for
 Interfacial Surface Modifications.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11781
_journal_page_last               11785
_journal_paper_doi               10.1021/jacs.9b05182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C176 H212 Au25 N55 S18'
_chemical_formula_weight         8599.24
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.623(14)
_cell_length_b                   34.623(14)
_cell_length_c                   15.731(4)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.35
_cell_volume                     16331(10)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            208329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.846
_diffrn_reflns_theta_max         23.846
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    16.998
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       needle
_exptl_crystal_F_000             11748
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.848
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1790.3613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05182_si_002.cif
_cod_data_source_block           b19133
_cod_original_cell_volume        16331(14)
_cod_database_code               4128551
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.105
_shelx_estimated_absorpt_t_max   0.612
_shelx_res_checksum              65473
_shelx_hkl_checksum              92759