Tailoring the Structure of 58-Electron Gold Nanoclusters: Au103S2(S-Nap)41 and Its Implications.
Higaki, Tatsuya; Liu, Chong; Zhou, Meng; Luo, Tian-Yi; Rosi, Nathaniel L.; Jin, Rongchao; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04678

data_4126278
_publ_section_title
;
 Tailoring the Structure of 58-Electron Gold Nanoclusters:
 Au103S2(S-Nap)41 and Its Implications.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04678
_journal_year                    2017
_chemical_formula_moiety         'C410 H287 Au103 S43'
_chemical_formula_sum            'C410 H287 Au103 S43'
_chemical_formula_weight         26879.51
_chemical_name_common            'Au103 S2 S(Naph)41'
_chemical_name_systematic
;
 ? 
;
_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_hydrogens   geom
_audit_creation_date             2016-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.2023(7)
_cell_length_b                   41.1857(8)
_cell_length_c                   44.1204(9)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      46.706
_cell_measurement_theta_min      2.520
_cell_volume                     63718(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230.01
_diffrn_measured_fraction_theta_full 0.487
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_Laue_measured_fraction_full 0.487
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            112603
_diffrn_reflns_point_group_measured_fraction_full 0.487
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         46.845
_diffrn_reflns_theta_min         1.655
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    44.832
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.2196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1569 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.2931.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             46288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.178
_refine_diff_density_min         -3.868
_refine_diff_density_rms         0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1967
_refine_ls_number_reflns         28074
_refine_ls_number_restraints     1512
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1163P)^2^+18143.8184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.3111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16810
_reflns_number_total             28074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04678_si_002.cif
_cod_data_source_block           lcau1013_0m
_cod_database_code               4126278
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.267
_shelx_estimated_absorpt_t_min   0.033
_shelx_res_checksum              25571
_shelx_hkl_checksum              69924
_olex2_submission_special_instructions 'No special instructions were received'