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_1566371
_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            'C324 H251 Ag38 Au43 Cl9'
_chemical_formula_weight         17031.90
_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                77.099(3)
_cell_angle_beta                 83.178(3)
_cell_angle_gamma                73.626(3)
_cell_formula_units_Z            2
_cell_length_a                   25.413(2)
_cell_length_b                   25.542(2)
_cell_length_c                   28.705(3)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.2425
_cell_volume                     17394(3)
_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'
_diffrn_ambient_environment      N~2~
_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 0.957
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.2209
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60772
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    20.240
_exptl_absorpt_correction_T_max  0.258944
_exptl_absorpt_correction_T_min  0.158963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    3.252
_exptl_crystal_description       block
_exptl_crystal_F_000             15062
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.815
_refine_diff_density_min         -2.771
_refine_diff_density_rms         0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3677
_refine_ls_number_reflns         60772
_refine_ls_number_restraints     15244
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25714
_reflns_number_total             60772
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.53549
_twin_individual_twin_matrix_12  -0.10484
_twin_individual_twin_matrix_13  0.9997
_twin_individual_twin_matrix_21  -0.99975
_twin_individual_twin_matrix_22  3e-05
_twin_individual_twin_matrix_23  -0.00092
_twin_individual_twin_matrix_31  0.0003
_twin_individual_twin_matrix_32  -0.99995
_twin_individual_twin_matrix_33  -0.00105
_cod_data_source_file            d1sc07178e2.cif
_cod_data_source_block           20210728_auag2_0m_5_sq
_cod_original_cell_volume        17395(3)
_cod_database_code               1566371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.107
_shelx_estimated_absorpt_t_max   0.237
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              87271
_shelx_hkl_checksum              75310
_shelx_fab_checksum              24788