Structure and assembly of a hexanuclear AuNi bimetallic nanocluster.
Tao, Cheng-Bo; Fan, Ji-Qiang; Fei, Wenwen; Zhao, Yan; Li, Man-Bo; Nanoscale 15 (2022) 109–113; doi:10.1039/d2nr05225c

data_1567993
_publ_section_title
;
 Structure and assembly of a hexanuclear AuNi bimetallic nanocluster.
;
_journal_issue                   1
_journal_name_full               Nanoscale
_journal_page_first              109
_journal_page_last               113
_journal_paper_doi               10.1039/d2nr05225c
_journal_volume                  15
_journal_year                    2022
_chemical_formula_moiety         'C42 H33 Au2 Ni O2 P3 S'
_chemical_formula_sum            'C42 H33 Au2 Ni O2 P3 S'
_chemical_formula_weight         1147.30
_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
_audit_creation_date             2022-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-19 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                64.065(2)
_cell_angle_beta                 80.669(2)
_cell_angle_gamma                83.913(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3838(12)
_cell_length_b                   13.8890(14)
_cell_length_c                   14.7679(14)
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.56
_cell_volume                     2252.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.123
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5014
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.6724.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_refine_diff_density_max         5.532
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         11118
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             11118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05225c2.cif
_cod_data_source_block           wf-2_sq
_cod_depositor_comments
'Adding full bibliography for 1567993--1567994.cif.'
_cod_database_code               1567993
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C27) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C26(H26),
 C25(H25), C24(H24), C23(H23), C20(H20), C19(H19), C18(H18), C17(H17), C16(H16),
  C5(H5), C6(H6), C7(H7), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C38(H38), C37(H37), C36(H36),
  C35(H35), C34(H34)
3.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C21(C26,C25,C24,C23,C22), C15(C20,C19,C18,C17,C16),
 C3(C4,C5,C6,C7,C8), C27(C32,C31,C30,C29,C28), C39(C40,C41,C42,C43,C44),
 C33(C38,C37,C36,C35,C34)
;
_shelx_res_checksum              57708
_shelx_fab_checksum              49901
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'