A first glance into mixed phosphine-stibine moieties as protecting ligands for gold clusters.
Singh, Kundan K.; Bhattacharyya, Ayan; Havenridge, Shana; Ghabin, Mohamed; Ausmann, Hagan; Siegler, Maxime A.; Aikens, Christine M.; Das, Anindita; Nanoscale 15 (2023) 6934–6940; doi:10.1039/d2nr05497c

data_1568721
_publ_section_title
;
 A first glance into mixed phosphine-stibine moieties as protecting
 ligands for gold clusters.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              6934
_journal_page_last               6940
_journal_paper_doi               10.1039/d2nr05497c
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C108 H84 Au6 P6 Sb2, 2(F6 P), 1.831(C H2 Cl2)'
_chemical_formula_sum            'C109.83 H87.66 Au6 Cl3.66 F12 P8 Sb2'
_chemical_formula_weight         3438.16
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-02 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.353(3)
_cell_angle_beta                 75.399(2)
_cell_angle_gamma                80.671(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2806(3)
_cell_length_b                   18.2744(6)
_cell_length_c                   22.8464(6)
_cell_measurement_reflns_used    17945
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.2110
_cell_measurement_theta_min      1.9210
_cell_volume                     5643.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.739
_exptl_absorpt_coefficient_mu    8.504
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       plate
_exptl_crystal_F_000             3226
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         19846
_refine_ls_number_restraints     1689
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0513P)^2^+24.8589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15987
_reflns_number_total             19846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05497c2.cif
_cod_data_source_block           Au6_SbP3_2_PF6_2
_cod_depositor_comments          'Adding full bibliography for 1568721.cif.'
_cod_database_code               1568721
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.449
_oxdiff_exptl_absorpt_empirical_full_max 3.364
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_shelx_res_checksum              62065
_shelx_hkl_checksum              39689
_shelx_fab_checksum              37044