Monoarsine-protected icosahedral cluster [Au<sub>13</sub>(AsPh<sub>3</sub>)<sub>8</sub>Cl<sub>4</sub>]<sup>+</sup>: comparative studies on ligand effect and surface reactivity with its stibine analogue.
Yu, Jiu-Hong; Yuan, Zhi-Rui; Xu, Jing; Wang, Jin-Gui; Azam, Mohammad; Li, Tian-Duo; Li, Ying-Zhou; Sun, Di; Chemical science 14 (2023) 6564–6571; doi:10.1039/d3sc01311a

data_1569241
_publ_section_title
;
 Monoarsine-protected icosahedral cluster
 [Au<sub>13</sub>(AsPh<sub>3</sub>)<sub>8</sub>Cl<sub>4</sub>]<sup>+</sup>:
 comparative studies on ligand effect and surface reactivity with its
 stibine analogue.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1039/d3sc01311a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C54 H45 As3 Au Cl'
_chemical_formula_sum            'C54 H45 As3 Au Cl'
_chemical_formula_weight         1151.07
_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
_audit_update_record
;
2023-02-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.702(2)
_cell_angle_beta                 75.517(3)
_cell_angle_gamma                86.706(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2861(4)
_cell_length_b                   13.9323(4)
_cell_length_c                   14.0077(4)
_cell_measurement_reflns_used    16388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0410
_cell_measurement_theta_min      3.2220
_cell_volume                     2494.14(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0404463000
_diffrn_orient_matrix_UB_12      0.0600775000
_diffrn_orient_matrix_UB_13      0.0886321000
_diffrn_orient_matrix_UB_21      -0.0864937000
_diffrn_orient_matrix_UB_22      0.0453307000
_diffrn_orient_matrix_UB_23      -0.0476720000
_diffrn_orient_matrix_UB_31      -0.0723794000
_diffrn_orient_matrix_UB_32      -0.0819973000
_diffrn_orient_matrix_UB_33      0.0538615000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25646
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8151
_reflns_number_total             8779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01311a2.cif
_cod_data_source_block           200714D
_cod_depositor_comments
'Adding full bibliography for 1569240--1569241.cif.'
_cod_original_cell_volume        2494.16(13)
_cod_database_code               1569241
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.550
_diffrn_oxdiff_digest_frames
;
01aac56151b0fa998a1ea58fa61bb0571f015485d7e
;
_diffrn_oxdiff_digest_hkl
;
010e19e1494a99ce048ff23ecb9277fefbbf58
;
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              66785
_shelx_fab_checksum              10775