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_1569240
_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_sum            'C144 H120 As8 Au13 Cl4'
_chemical_formula_weight         5152.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8449(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1786(2)
_cell_length_b                   31.8205(4)
_cell_length_c                   36.1804(5)
_cell_measurement_reflns_used    51095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5130
_cell_measurement_theta_min      2.7840
_cell_volume                     32424.6(6)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            195960
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39067
_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            dark-red
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       plate
_exptl_crystal_F_000             18744
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.060
_refine_diff_density_min         -4.674
_refine_diff_density_rms         0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2467
_refine_ls_number_reflns         57368
_refine_ls_number_restraints     1849
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1337
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+4870.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3421
_refine_ls_wR_factor_ref         0.3562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44738
_reflns_number_total             57368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01311a2.cif
_cod_data_source_block           200714C
_cod_depositor_comments
'Adding full bibliography for 1569240--1569241.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569240
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.377
_shelx_res_checksum              89283