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_1575696
_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_moiety         'C144 H120 Au10.03 Cl2 P8 Rh0.97'
_chemical_formula_sum            'C144 H120 Au10.03 Cl2 P8 Rh0.97'
_chemical_formula_weight         4244.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.774(3)
_cell_length_b                   18.278(3)
_cell_length_c                   34.488(4)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.441
_cell_measurement_theta_min      2.229
_cell_volume                     14295(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            200732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.805
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.531
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0804 after correction.
The Ratio of minimum to maximum transmission is 0.6942.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         26122
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19918
_reflns_number_total             26122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04386g2.cif
_cod_data_source_block           mo_20230426_ys_nd_aurh1_0m
_cod_depositor_comments
'Adding full bibliography for 1575695--1575696.cif.'
_cod_database_code               1575696
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.419
_shelx_estimated_absorpt_t_min   0.320
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Au5, Rh2}
{Au4, Rh1}
3. Restrained distances
 P7-C121 \\sim P7-C146
 with sigma of 0.02
 Au4-Cl1 \\sim Rh1-ClA
 with sigma of 0.02
 P3-C43 \\sim P3-C43A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C120 \\sim C1A \\sim C1E \\sim C116 \\sim C48 \\sim C48A \\sim C43A \\sim C43
\\sim C44 \\sim C47 \\sim C47A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(ClA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C146) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C1F)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Au5) = Uanis(Rh2)
Uanis(Rh1) = Uanis(Au4)
Uanis(Au4) = Uanis(Rh1)
5. Rigid body (RIGU) restrains
 C43, C48, C47, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C48A, C47A, C44A, C45A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C115, C120, C116, C118, C119, C117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1E, C1C, C1B, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C121, C122, C126, C123, C124, C125
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Rh2)=Sof(Rh1)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C43A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=
 Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1A)=Sof(H1A)=Sof(C146)=
 Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=
 Sof(C1J)=Sof(H1J)=Sof(ClA)=1-FVAR(1)
 Sof(Au5)=Sof(Au4)=Sof(Cl1)=Sof(C121)=Sof(C126)=Sof(H126)=Sof(C125)=Sof(H125)=
 Sof(C124)=Sof(H124)=Sof(C123)=Sof(H123)=Sof(C122)=Sof(H122)=Sof(C43)=Sof(C48)=
 Sof(H48)=Sof(C47)=Sof(H47)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C118)=
 Sof(H118)=Sof(C117)=Sof(H117)=Sof(C116)=Sof(H116)=Sof(C120)=Sof(H120)=
 Sof(C119)=Sof(H119)=Sof(C46)=Sof(H46)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C26(H26), C38(H38), C30(H30), C110(H110), C78(H78), C20(H20),
 C126(H126), C125(H125), C124(H124), C123(H123), C122(H122), C102(H102),
 C84(H84), C72(H72), C101(H101), C32(H32), C108(H108), C24(H24), C111(H111),
 C62(H62), C80(H80), C60(H60), C54(H54), C21(H21), C56(H56), C144(H144),
 C82(H82), C83(H83), C92(H92), C48(H48), C138(H138), C22(H22), C98(H98), C8(H8),
  C86(H86), C77(H77), C29(H29), C81(H81), C128(H128), C143(H143), C114(H114),
 C12(H12), C23(H23), C89(H89), C68(H68), C33(H33), C57(H57), C112(H112),
 C132(H132), C134(H134), C6(H6), C104(H104), C140(H140), C34(H34), C28(H28),
 C74(H74), C142(H142), C113(H113), C100(H100), C18(H18), C14(H14), C15(H15),
 C16(H16), C17(H17), C4(H4), C2(H2), C3(H3), C141(H141), C59(H59), C42(H42),
 C63(H63), C69(H69), C88(H88), C105(H105), C50(H50), C106(H106), C9(H9),
 C96(H96), C66(H66), C39(H39), C27(H27), C90(H90), C107(H107), C75(H75),
 C47(H47), C71(H71), C35(H35), C87(H87), C58(H58), C99(H99), C5(H5), C94(H94),
 C40(H40), C76(H76), C136(H136), C64(H64), C65(H65), C129(H129), C135(H135),
 C137(H137), C93(H93), C41(H41), C70(H70), C52(H52), C95(H95), C10(H10),
 C11(H11), C131(H131), C53(H53), C51(H51), C130(H130), C44(H44), C45(H45),
 C118(H118), C117(H117), C116(H116), C120(H120), C119(H119), C46(H46),
 C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C1B(H1B), C1C(H1C),
  C1D(H1D), C1E(H1E), C1A(H1A), C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J)
7.b Fitted hexagon refined as free rotating group:
 C121(C126,C125,C124,C123,C122), C18(C13,C14,C15,C16,C17), C118(C117,C116,C115,
 C120,C119), C146(C1F,C1G,C1H,C1I,C1J)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24013
_shelx_fab_checksum              92535
_olex2_submission_special_instructions 'No special instructions were received'