Atomically Precise Bimetallic Au<sub>19</sub>Cu<sub>30</sub> Nanocluster with an Icosidodecahedral Cu<sub>30</sub> Shell and an Alkynyl-Cu Interface.
Wan, Xian-Kai; Cheng, Xiao-Ling; Tang, Qing; Han, Ying-Zi; Hu, Guoxiang; Jiang, De-En; Wang, Quan-Ming; Journal of the American Chemical Society 139 (2017) 9451–9454; doi:10.1021/jacs.7b04622

data_4131346
_publ_section_title
;
 Atomically Precise Bimetallic Au<sub>19</sub>Cu<sub>30</sub> Nanocluster
 with an Icosidodecahedral Cu<sub>30</sub> Shell and an Alkynyl-Cu
 Interface.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9451
_journal_page_last               9454
_journal_paper_doi               10.1021/jacs.7b04622
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C286 H206 Au19 Cl2 Cu30 N2 O12 P6'
_chemical_formula_weight         9767.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.8620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.4943(2)
_cell_length_b                   30.5259(3)
_cell_length_c                   21.5548(3)
_cell_measurement_reflns_used    40977
_cell_measurement_temperature    149.4(9)
_cell_measurement_theta_max      67.1880
_cell_measurement_theta_min      4.3290
_cell_volume                     14141.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.4(9)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96930
_diffrn_reflns_theta_full        67.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    21.226
_exptl_absorpt_correction_T_max  0.3624
_exptl_absorpt_correction_T_min  0.1850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9054
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.578
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         24928
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+275.8140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                20940
_reflns_number_total             24928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b04622_si_003.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4131346
_oxdiff_exptl_absorpt_empirical_full_min 0.512
_oxdiff_exptl_absorpt_empirical_full_max 2.310
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;