Rethinking the stability of metal nanoclusters: the individual <i>versus</i> the collective.
Zhang, Di; Pan, Peiyao; Du, Xiaoqin; Kang, Xi; Zhu, Manzhou; Nanoscale 16 (2024) 11513–11517; doi:10.1039/d4nr01748j

data_1571781
_publ_section_title
;
 Rethinking the stability of metal nanoclusters: the individual
 <i>versus</i> the collective.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              11513
_journal_page_last               11517
_journal_paper_doi               10.1039/d4nr01748j
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum            'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight         2303.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jss15
_audit_creation_date             2024-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.0039(6)
_cell_length_b                   21.0039(6)
_cell_length_c                   18.0081(6)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      6.89
_cell_volume                     6880.2(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
 494 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4846
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         6.894
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3462
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.340
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0831P)^2^+31.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1260
_reflns_d_resolution_high        0.821
_reflns_d_resolution_low         6.423
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              16
_reflns_limit_h_min              -24
_reflns_limit_k_max              24
_reflns_limit_k_min              -20
_reflns_limit_l_max              13
_reflns_limit_l_min              -21
_reflns_number_gt                4099
_reflns_number_total             4428
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d4nr01748j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1571780--1571781.cif.'
_cod_original_cell_volume        6880.2(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1571781
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.090
_shelx_estimated_absorpt_t_min   0.090
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00B(H00F), C00E(H00J), C00I(H00P)
1.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00D,H00E), C00D(H00H,H00I), C00F(H00L,H00M), C00H(H00N,
 H00O), C00J(H00Q,H00R)
1.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00G(H00G), C00K(H00K), C00C(H00C), C007(H007)
1.d Fitted hexagon refined as free rotating group:
 C008(C00G,C00K,C00C,C007,C005)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76874
_shelx_hkl_checksum              36365
_shelx_fab_checksum              94294
_olex2_submission_special_instructions 'No special instructions were received'