Evolution from superatomic Au24Ag20 monomers into molecular-like Au43Ag38 dimeric nanoclusters
Xu, Jiayu; Xiong, Lin; Cai, Xiao; Tang, Shisi; Tang, Ancheng; Liu, Xu; Pei, Yong; Zhu, Yan; Chemical Science  (2022) –; doi:10.1039/D1SC07178E

data_1566372
_publ_section_title
;
 Evolution from superatomic Au24Ag20 monomers into molecular-like Au43Ag38
 dimeric nanoclusters
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07178E
_journal_year                    2022
_chemical_formula_sum            'C216 H168 Ag20 Au24 Cl4'
_chemical_formula_weight         9789.89
_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
_audit_creation_method
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                78.295(3)
_cell_angle_beta                 79.704(3)
_cell_angle_gamma                63.881(2)
_cell_formula_units_Z            2
_cell_length_a                   18.9562(18)
_cell_length_b                   19.6527(18)
_cell_length_c                   33.671(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.424
_cell_measurement_theta_min      2.1615
_cell_volume                     10971.5(18)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.1/2016-03-01'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            72467
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.995
_diffrn_source_current           40.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    17.801
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.0866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_description       block
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.088
_refine_diff_density_min         -2.860
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       0.000152(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2339
_refine_ls_number_reflns         38173
_refine_ls_number_restraints     11173
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+801.8561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22796
_reflns_number_total             38173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07178e2.cif
_cod_data_source_block           zhuyan_xjy_0m_a_sq
_cod_original_cell_volume        10971.6(18)
_cod_database_code               1566372
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.125
_shelx_estimated_absorpt_t_max   0.269
_shelx_res_checksum              11350
_shelx_hkl_checksum              440
_shelx_fab_checksum              11981