Regiochemistry of Thiolate for Selenolate Ligand Exchange on Gold Clusters.
Hosier, Christopher A.; Ackerson, Christopher J.; Journal of the American Chemical Society 141 (2019) 309–314; doi:10.1021/jacs.8b10013

data_4133438
_publ_section_title
;
 Regiochemistry of Thiolate for Selenolate Ligand Exchange on Gold
 Clusters.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              309
_journal_page_last               314
_journal_paper_doi               10.1021/jacs.8b10013
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C108 H90 Au25 S1.21 Se16.79, C20 N'
_chemical_formula_sum            'C128 H90 Au25 N S1.21 Se16.79'
_chemical_formula_weight         7930.70
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.16(3)
_cell_angle_beta                 80.06(3)
_cell_angle_gamma                81.68(3)
_cell_formula_units_Z            2
_cell_length_a                   16.550(3)
_cell_length_b                   20.272(4)
_cell_length_c                   23.826(5)
_cell_measurement_reflns_used    11808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.766
_cell_measurement_theta_min      1.228
_cell_volume                     7754(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1519
_diffrn_reflns_Laue_measured_fraction_full 0.691
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22651
_diffrn_reflns_point_group_measured_fraction_full 0.691
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        11.660
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_min         1.227
_diffrn_source                   'Advanced Light Source Beamline 4.2.2'
_exptl_absorpt_coefficient_mu    35.969
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_description       'Parallelogram prism'
_exptl_crystal_F_000             6860
_refine_diff_density_max         1.993
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         11808
_refine_ls_number_restraints     2619
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0486P)^2^+91.9871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10436
_reflns_number_total             11808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10013_si_001.cif
_cod_data_source_block           CH7-03
_cod_original_cell_volume        7755(3)
_cod_database_code               4133438
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53071
_shelx_hkl_checksum              31038
_shelx_fab_checksum              49864