Confinement-supported aurophilic interaction
Diack, Youssoupha; Mallet-Ladeira, Sonia; Lesage, Denis; Guerra, João V. S.; Bourissou, Didier; Szalóki, György; Chemical Communications 61 (2025) 8003–8006; doi:10.1039/D5CC01540E

data_7134461
_publ_section_title
;
 Confinement-supported aurophilic interaction
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_page_first              8003
_journal_page_last               8006
_journal_paper_doi               10.1039/D5CC01540E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C144 H188.41 Na6 O41 S12 Si6'
_chemical_formula_sum            'C144 H188.41 Na6 O41 S12 Si6'
_chemical_formula_weight         3266.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-04-11 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.956(3)
_cell_angle_beta                 106.576(3)
_cell_angle_gamma                108.561(3)
_cell_formula_units_Z            2
_cell_length_a                   20.808(2)
_cell_length_b                   22.891(3)
_cell_length_c                   23.911(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.58
_cell_volume                     10149(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            341213
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.933
_diffrn_reflns_theta_max         24.933
_diffrn_reflns_theta_min         0.906
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3445
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.535
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2542
_refine_ls_number_reflns         34662
_refine_ls_number_restraints     1914
_refine_ls_restrained_S_all      1.526
_refine_ls_R_factor_all          0.3102
_refine_ls_R_factor_gt           0.1917
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4379
_refine_ls_wR_factor_ref         0.5053
_reflns_Friedel_coverage         0
_reflns_number_gt                13409
_reflns_number_total             34662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01540e2.cif
_cod_data_source_block           GS0209-1
_cod_depositor_comments
'Adding full bibliography for 7134461--7134463.cif.'
_cod_database_code               7134461
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              68232
_shelx_hkl_checksum              65392
_shelx_fab_checksum              40742