Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in the Au28, Au36, Au44, and Au52 Magic Series.
Zeng, Chenjie; Chen, Yuxiang; Iida, Kenji; Nobusada, Katsuyuki; Kirschbaum, Kristin; Lambright, Kelly J.; Jin, Rongchao; Journal of the American Chemical Society 138 (2016) 3950–; doi:10.1021/jacs.5b12747

data_4124936
_publ_section_title
;
 Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in
 the Au28, Au36, Au44, and Au52 Magic Series.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3950
_journal_paper_doi               10.1021/jacs.5b12747
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C280 H364 Au44 S28'
_chemical_formula_sum            'C280 H364 Au44 S28'
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.258(19)
_cell_length_b                   20.861(9)
_cell_length_c                   43.42(3)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    130(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
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_diffrn_reflns_theta_max         23.250
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'almost black'
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       rhombic'
_exptl_crystal_F_000             23872
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1944
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_reflns_number_total             24965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12747_si_002.cif
_cod_data_source_block           Au44SR28
_cod_depositor_comments          'Adding full bibliography for 4124936.cif.'
_cod_original_cell_volume        34842(32)
_cod_database_code               4124936
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.746
_exptl_absorpt_special_details   SADABS;Sheldrick1996;Blessing,ActaC.1995,A51,33
_shelxl_version_number           2014/6
_shelx_res_checksum              8686
_shelx_hkl_checksum              13874