Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro; The Journal of Physical Chemistry C 120 (2016) 6256–; doi:10.1021/acs.jpcc.6b00062

data_1554072
_publ_section_title
;
 Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18
 Nanomolecules and Their Relation to Au30S(S-tBu)18
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6256
_journal_paper_doi               10.1021/acs.jpcc.6b00062
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C72 H162 Au30 S18'
_chemical_formula_weight         7514.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.284(2)
_cell_angle_beta                 92.037(2)
_cell_angle_gamma                108.139(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5483(6)
_cell_length_b                   19.9503(7)
_cell_length_c                   25.7248(10)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.024
_cell_measurement_theta_min      2.591
_cell_volume                     7020.1(5)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.576
_diffrn_reflns_theta_min         2.184
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    39.011
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_description       lath
_exptl_crystal_F_000             6504
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         8.920
_refine_diff_density_min         -8.801
_refine_diff_density_rms         0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1470
_refine_ls_number_reflns         27624
_refine_ls_number_restraints     9841
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+281.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19062
_reflns_number_total             27624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp6b00062_si_003.cif
_cod_data_source_block           s2_sq
_cod_database_code               1554072
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.509
_shelx_res_checksum              94056
_shelx_hkl_checksum              1508
_shelx_fab_checksum              87633