The synthesis and structure of the [PdAu<sub>13</sub>(PPh<sub>3</sub>)<sub>3</sub>(SR)<sub>7</sub>]<sup>+</sup> nanocluster.
Fu, Xuemei; Lin, Xinzhang; Ren, Xiuqing; Wu, Ren'an; Liu, Chao; Huang, Jiahui; Nanoscale 12 (2020) 11825–11829; doi:10.1039/d0nr01356k

data_1558086
_publ_section_title
;
 The synthesis and structure of the
 [PdAu<sub>13</sub>(PPh<sub>3</sub>)<sub>3</sub>(SR)<sub>7</sub>]<sup>+</sup>
 nanocluster.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              11825
_journal_page_last               11829
_journal_paper_doi               10.1039/d0nr01356k
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C124 H150 Au13 P3 Pd S7'
_chemical_formula_sum            'C124 H150 Au13 P3 Pd S7'
_chemical_formula_weight         4624.73
_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     dual
_audit_creation_date             2019-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.508(2)
_cell_angle_beta                 90.634(2)
_cell_angle_gamma                106.355(2)
_cell_formula_units_Z            2
_cell_length_a                   17.1801(5)
_cell_length_b                   17.7175(5)
_cell_length_c                   22.9577(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      68.129
_cell_measurement_theta_min      2.613
_cell_volume                     6669.0(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75442
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.394
_diffrn_reflns_theta_min         2.682
_exptl_absorpt_coefficient_mu    28.867
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1200 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.6448. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.281
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         24174
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16739
_reflns_number_total             24174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr01356k2.cif
_cod_data_source_block           fxm190705_sq
_cod_depositor_comments          'Adding full bibliography for 1558086.cif.'
_cod_database_code               1558086
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.160
_shelx_estimated_absorpt_t_min   0.129
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C91-C85 = C90-C85 = C86-C85 = C90-C89 = C86-C87 = C91-C94 = C94-C93 = C94-C92
 = C87-C92 = C89-C93 = C88-C87 = C88-C89 = C107-C108 = C113-C114 = C119-C123
 1.54 with sigma of 0.01
 C90A-C85 = C86A-C85 = C91A-C85 = C91A-C94A = C90A-C89A = C86A-C87A = C89A-
 C88A = C89A-C93A = C92A-C87A = C92A-C94A = C94A-C93A = C87A-C88A
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C57, C62, C117, C118, C123, C124, C39, C40, C53, C54, C119, C124, C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C89A) \\sim Ueq, Uanis(C88A) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C85, C86, C87, C92, C88, C89, C93, C94, C91, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C86A, C87A, C92A, C94A, C93A, C88A, C89A, C90A, C91A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C105, C111, C114, C112, C110, C108, C113, C109, C107, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88C)=
 Sof(H88D)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C91A)=
 Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=
 Sof(H93D)=Sof(C94A)=Sof(H94A)=1-FVAR(1)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94)=
 FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C57(H57), C59(H59), C64(H64), C67(H67), C69(H69), C74(H74), C77(H77),
 C79(H79), C84(H84), C87(H87), C87A(H87A), C89(H89), C89A(H89A), C94(H94),
 C94A(H94A), C97(H97), C99(H99), C104(H104), C107(H107), C109(H109), C114(H114),
  C117(H117), C119(H119), C124(H124)
7.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C66(H66A,H66B), C68(H68A,H68B), C70(H70A,H70B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C76(H76A,H76B), C78(H78A,H78B),
  C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C86(H86A,
 H86B), C86A(H86C,H86D), C88(H88A,H88B), C88A(H88C,H88D), C90(H90A,H90B),
 C90A(H90C,H90D), C91(H91A,H91B), C91A(H91C,H91D), C92(H92A,H92B), C92A(H92C,
 H92D), C93(H93A,H93B), C93A(H93C,H93D), C96(H96A,H96B), C98(H98A,H98B),
 C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C106(H10I,
 H10J), C108(H10K,H10L), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F),
 C113(H11G,H11H), C116(H11I,H11J), C118(H11K,H11L), C120(H12A,H12B), C121(H12C,
 H12D), C122(H12E,H12F), C123(H12G,H12H)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_shelx_res_checksum              69260
_shelx_fab_checksum              68311
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'