Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis.
Dass, Amala; Theivendran, Shevanuja; Nimmala, Praneeth Reddy; Kumara, Chanaka; Jupally, Vijay Reddy; Fortunelli, Alessandro; Sementa, Luca; Barcaro, Giovanni; Zuo, Xiaobing; Noll, Bruce C.; Journal of the American Chemical Society 137 (2015) 4610–4613; doi:10.1021/ja513152h

data_4123543
_publ_section_title
;
 Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical,
 Electrochemical, and Theoretical Analysis.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4610
_journal_page_last               4613
_journal_paper_doi               10.1021/ja513152h
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C520 H672 Au133 S52'
_chemical_formula_weight         34786.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.252(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.626(6)
_cell_length_b                   38.971(5)
_cell_length_c                   40.431(5)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.8526
_cell_measurement_theta_min      2.4174
_cell_volume                     76616(17)
_computing_cell_refinement       'SAINT v8.35A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.2-0 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.35A (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       '0.50\% \w and 0.5\% \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2189
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            343986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        18.848
_diffrn_reflns_theta_max         18.848
_diffrn_reflns_theta_min         0.975
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    25.523
_exptl_absorpt_correction_T_max  0.0030
_exptl_absorpt_correction_T_min  0.0008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Sheldrick, G. M. (2014). SADABS v2104/5. 
Bruker AXS Inc. Madison, WI 53711, USA
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_description       plate
_exptl_crystal_F_000             60524
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         30138
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18163
_reflns_number_total             30138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja513152h_si_002.cif
_cod_data_source_block           Au133S52
_cod_depositor_comments          'Adding full bibliography for 4123543.cif.'
_cod_original_cell_volume        76614(16)
_cod_database_code               4123543
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.362
_shelx_res_checksum              27062
_shelx_hkl_checksum              38708