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_1566370
_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            'C432 H471 Ag38 Au43 Cl12'
_chemical_formula_weight         18657.08
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.1589(15)
_cell_length_b                   26.1589(15)
_cell_length_c                   148.875(12)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.682
_cell_measurement_theta_min      3.09
_cell_volume                     88225(10)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet 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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       172
_diffrn_reflns_limit_l_min       -191
_diffrn_reflns_number            356807
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.599
_diffrn_reflns_theta_min         1.716
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    20.715
_exptl_absorpt_correction_T_max  0.3093
_exptl_absorpt_correction_T_min  0.1641
_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    2.107
_exptl_crystal_description       block
_exptl_crystal_F_000             50700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.492
_refine_diff_density_min         -2.559
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1550
_refine_ls_number_reflns         43247
_refine_ls_number_restraints     6612
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+3188.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22261
_reflns_number_total             43247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07178e2.cif
_cod_data_source_block           20210712li_zy_xu_auag4_0m_a_sq
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C864 H942 Ag76 Au86 Cl24'
_cod_original_formula_weight         37314.16
_cod_original_formula_units_Z            3
_cod_original_cell_volume        88225(12)
_cod_database_code               1566370
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              64743
_shelx_hkl_checksum              87
_shelx_fab_checksum              82039