Diachronic evolvement from tetra-icosahedral to quasi-hexagonal close-packed bimetal clusters.
Tang, Shisi; Wang, Endong; Wu, Yanzhen; Song, Tongxin; Zhou, Meng; Cai, Xiao; Gao, Yi; Ding, Weiping; Zhu, Yan; Chemical science 15 (2024) 8372–8379; doi:10.1039/d4sc00942h

data_1571590
_publ_section_title
;
 Diachronic evolvement from tetra-icosahedral to quasi-hexagonal
 close-packed bimetal clusters.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8372
_journal_page_last               8379
_journal_paper_doi               10.1039/d4sc00942h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C235 H212 Ag12 Au30'
_chemical_formula_weight         10238.96
_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
;
2022-11-18 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.7870(10)
_cell_angle_beta                 75.6320(10)
_cell_angle_gamma                89.0660(10)
_cell_formula_units_Z            4
_cell_length_a                   21.3484(14)
_cell_length_b                   29.2299(19)
_cell_length_c                   40.094(3)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0745
_cell_measurement_theta_min      2.2855
_cell_volume                     23842(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_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            151246
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.004
_diffrn_source_current           40.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    19.377
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0433
_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_density_diffrn    2.852
_exptl_crystal_description       block
_exptl_crystal_F_000             18222
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.045
_refine_diff_density_min         -5.534
_refine_diff_density_rms         0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4744
_refine_ls_number_reflns         84875
_refine_ls_number_restraints     33478
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1220.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45885
_reflns_number_total             84875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00942h2.cif
_cod_data_source_block           20210608li_zy_auag_24_1_0m_sq
_cod_depositor_comments
;
Adding full bibliography for 1571589--1571590.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C470 H423 Ag24 Au60'
_cod_original_formula_weight         20477.93
_cod_original_formula_units_Z            2
_cod_database_code               1571590
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64149
_shelx_fab_checksum              26404