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_1567994
_publ_section_title
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 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         'C40 H36 Ni O2 P2 S'
_chemical_formula_sum            'C40 H36 Ni O2 P2 S'
_chemical_formula_weight         701.40
_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     dual
_audit_creation_date             2022-08-16
_audit_creation_method
; 
Olex2 1.5 
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396) 
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_audit_update_record
;
2022-09-19 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.559(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.250(5)
_cell_length_b                   9.8991(14)
_cell_length_c                   17.585(2)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.305
_cell_volume                     6825.7(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         2.122
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1384 before and 0.0574 after correction. 
The Ratio of minimum to maximum transmission is 0.8687. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0479P)^2^+25.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11461
_reflns_number_total             16962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05225c2.cif
_cod_data_source_block           nipcp-tbbt
_cod_depositor_comments
'Adding full bibliography for 1567993--1567994.cif.'
_cod_database_code               1567994
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 P008-C00R \\sim P008-C1 
 with sigma of 0.02 
 C01R-C024 \\sim C10-C6 
 with sigma of 0.02 
 C00R-C02C \\sim C1-C2 
 with sigma of 0.02 
 C027-C02K \\sim C9-C02L 
 with sigma of 0.04 
 C00R-C02G \\sim C1-C5 
 with sigma of 0.02 
 C02E-C02K \\sim C8-C02L 
 with sigma of 0.02 
 C022-C02H \\sim C0-C4 
 with sigma of 0.02 
 C01R-C02J \\sim C10-C7 
 with sigma of 0.04 
 C022-C02I \\sim C0-C3 
 with sigma of 0.02 
 C024-C02J \\sim C6-C7 
 with sigma of 0.02 
 C02C-C02I \\sim C2-C3 
 with sigma of 0.02 
 C02J-C02K \\sim C7-C02L 
 with sigma of 0.02 
 C02G-C02H \\sim C5-C4 
 with sigma of 0.02 
 P008-C02J \\sim P008-C7 
 with sigma of 0.04 
 C024-C02K \\sim C6-C02L 
 with sigma of 0.04 
 C02E-C02J \\sim C8-C7 
 with sigma of 0.04 
 P008-C02C \\sim P008-C2 
 with sigma of 0.04 
 P008-C02G \\sim P008-C5 
 with sigma of 0.04 
 C01R-C027 \\sim C10-C9 
 with sigma of 0.02 
 C00R-C02H \\sim C1-C4 
 with sigma of 0.04 
 C027-C02E \\sim C9-C8 
 with sigma of 0.02 
 C00R-C02I \\sim C1-C3 
 with sigma of 0.04 
 C022-C02C \\sim C0-C2 
 with sigma of 0.04 
 P008-C01R \\sim P008-C10 
 with sigma of 0.04 
 C022-C02G \\sim C0-C5 
 with sigma of 0.04 
 C01R-C02E \\sim C10-C8 
 with sigma of 0.04 
 C024-C027 \\sim C6-C9 
 with sigma of 0.04 
 C02C-C02G \\sim C2-C5 
 with sigma of 0.04 
 C02H-C02I \\sim C4-C3 
 with sigma of 0.04 
 P008-C024 \\sim P008-C6 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C00R) = Uanis(C022) = Uanis(C02C) = Uanis(C02G) = Uanis(C02H) = 
Uanis(C02I) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C0) = Uanis(C4) = 
Uanis(C5) = Uanis(C01R) = Uanis(C024) = Uanis(C027) = Uanis(C02E) = Uanis(C02J) 
= Uanis(C02K) = Uanis(C6) = Uanis(C7) = Uanis(C02L) = Uanis(C8) = Uanis(C9) = 
Uanis(C10) 
4. Others 
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C0)=Sof(H0)=Sof(C3)=Sof(H3)=Sof(C2)= 
 Sof(H2)=Sof(C1)=1-FVAR(1) 
 Sof(C00R)=Sof(C022)=Sof(H022)=Sof(C02C)=Sof(H02E)=Sof(C02G)=Sof(H02M)= 
 Sof(C02H)=Sof(H02N)=Sof(C02I)=Sof(H02O)=FVAR(1) 
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C02L)=Sof(H02R)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)= 
 Sof(C10)=Sof(H10)=1-FVAR(2) 
 Sof(C01R)=Sof(H01R)=Sof(C024)=Sof(C027)=Sof(H027)=Sof(C02E)=Sof(H02I)= 
 Sof(C02J)=Sof(H02P)=Sof(C02K)=Sof(H02Q)=FVAR(2) 
5.a Aromatic/amide H refined with riding coordinates: 
 C00K(H00K), C00M(H00M), C00P(H00P), C00Q(H00Q), C00T(H00T), C00V(H00V), 
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), 
 C014(H014), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01B), 
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), 
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), 
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), 
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C025(H025), 
 C026(H026), C027(H027), C028(H028), C029(H029), C02B(H02D), C02C(H02E), 
 C02E(H02I), C02G(H02M), C02H(H02N), C02I(H02O), C02J(H02P), C02K(H02Q), C5(H5), 
  C4(H4), C0(H0), C3(H3), C2(H2), C7(H7), C02L(H02R), C8(H8), C9(H9), C10(H10) 
5.b Fitted hexagon refined as free rotating group: 
 C5(C4,C0,C3,C2,C1) 
5.c Idealised Me refined as rotating group: 
 C01S(H01A,H01N,H01S), C01Z(H01Z,H,HA), C023(H02S,H02T,H02U), C02A(H02A,H02B, 
 H02C), C02D(H02F,H02G,H02H), C02F(H02J,H02K,H02L) 
;
_shelx_res_checksum              96360
_olex2_submission_special_instructions 'No special instructions were received'