Highly stable bidentate thiol-protected Ag5Cu4 nanoclusters: a stable catalyst for enhanced Knoevenagel condensation
Nong, Yan; Dai, Juefei; Yang, Chao; Su, Haifeng; Feng, Chengcheng; Shi, Chuanhua; Zhang, Zhixun; Yu, Xianyong; Zhang, Xueji; Yang, Huayan; Chemical Communications 61 (2025) 6933–6936; doi:10.1039/D5CC00825E

data_7134376
_publ_section_title
;
 Highly stable bidentate thiol-protected Ag5Cu4 nanoclusters: a stable
 catalyst for enhanced Knoevenagel condensation
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_page_first              6933
_journal_page_last               6936
_journal_paper_doi               10.1039/D5CC00825E
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
{[Ag5Cu4(SSC6F4)6][2(P(C6H5)4)Cu(C28H28P2)2](C6H14)6}
_chemical_formula_sum            'C176 H180 Ag5 Cu5 F24 P6 S12'
_chemical_formula_weight         4178.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.711(2)
_cell_angle_beta                 97.321(2)
_cell_angle_gamma                110.931(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1667(9)
_cell_length_b                   15.8384(10)
_cell_length_c                   18.0867(11)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5685
_cell_measurement_theta_min      2.4235
_cell_volume                     3752.2(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Chemical Communications'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103133
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.2626
_exptl_absorpt_correction_T_min  0.2162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2114
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.955
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using traditional methods
;
_refine_ls_abs_structure_Flack   0.085(25)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         33138
_refine_ls_number_restraints     1721
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+28.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.809
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                25530
_reflns_number_total             33138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00825e3.cif
_cod_data_source_block           mo_Ag5Cu4_S_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7134376--7134377.cif.'
_cod_database_code               7134376
_shelx_shelxl_version_number     2019/2
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              40520
_shelx_hkl_checksum              14244
_shelx_fab_checksum              22028