High-throughput design of bimetallic materials <i>via</i> multimodal machine learning and the accessibility index.
Gu, Yuming; Gu, Yating; Yang, Maochen; Tang, Shisi; Chen, Jiawei; Liang, Xinyi; Zheng, Dong; Li, Zekun; Song, Fengqi; Gao, Yang; Zhu, Yan; Shi, Yinghuan; Ma, Jing; Chemical science 16 (2025) 19644–19657; doi:10.1039/d5sc04386g

data_1575695
_publ_section_title
;
 High-throughput design of bimetallic materials <i>via</i> multimodal
 machine learning and the accessibility index.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19644
_journal_page_last               19657
_journal_paper_doi               10.1039/d5sc04386g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C600 H180 Ag71 Au74 Cl18 F360'
_chemical_formula_weight         37099.82
_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 V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.602(3)
_cell_angle_beta                 97.397(3)
_cell_angle_gamma                90.050(3)
_cell_formula_units_Z            2
_cell_length_a                   23.0613(11)
_cell_length_b                   40.0796(19)
_cell_length_c                   47.019(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      64.615
_cell_measurement_theta_min      2.5805
_cell_volume                     41043(4)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2021.4-0'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_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 III'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            480770
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.624
_diffrn_reflns_theta_max         66.624
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    39.025
_exptl_absorpt_correction_T_max  0.1636
_exptl_absorpt_correction_T_min  0.0297
_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_colour            colourless
_exptl_crystal_density_diffrn    3.002
_exptl_crystal_description       block
_exptl_crystal_F_000             33018
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.837
_refine_diff_density_min         -4.033
_refine_diff_density_rms         0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     10084
_refine_ls_number_reflns         143823
_refine_ls_number_restraints     231816
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1375
_refine_ls_shift/su_max          0.001
_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^+620.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.3418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                72066
_reflns_number_total             143823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04386g2.cif
_cod_data_source_block           P-1_sq
_cod_depositor_comments
'Adding full bibliography for 1575695--1575696.cif.'
_cod_database_code               1575695
_shelx_shelxl_version_number     2019/1
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              18069
_shelx_fab_checksum              78787