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_1571780
_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         '2(C48 H60 Au Cu3 P S3), 2(C7 H8)'
_chemical_formula_sum            'C110 H136 Au2 Cu6 P2 S6'
_chemical_formula_weight         2487.65
_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_block_doi                 10.5517/ccdc.csd.cc2jsrsw
_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                74.97(4)
_cell_angle_beta                 82.45(4)
_cell_angle_gamma                88.26(5)
_cell_formula_units_Z            2
_cell_length_a                   15.244(10)
_cell_length_b                   18.456(12)
_cell_length_c                   18.809(7)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      6.89
_cell_volume                     5066(5)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36755
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         4.963
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.455
_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    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.713
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1219
_reflns_d_resolution_high        0.822
_reflns_d_resolution_low         8.912
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              12
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -22
_reflns_limit_l_max              22
_reflns_limit_l_min              -21
_reflns_number_gt                19087
_reflns_number_total             33167
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d4nr01748j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1571780--1571781.cif.'
_cod_database_code               1571780
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.485
_shelx_estimated_absorpt_t_min   0.485
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00J(0.038) H00K(0.041) H00A(0.046) H00B(0.046) H00O(0.046)
 H00T(0.038) H00C(0.036) H00D(0.036) H00W(0.037) H01D(0.041) H00H(0.02)
 H00S(0.035) H019(0.041) H00X(0.06) H00Y(0.033) H00E(0.04) H00F(0.04) H1(0.041)
 H(0.041) H01A(0.038) H01B(0.038) H014(0.051) H015(0.05) H01C(0.037)
 H01E(0.037) H01F(0.061) H01G(0.061) H01H(0.04) H01I(0.04) H2(0.052) HA(0.052)
 H01J(0.048) H3(0.053) H4(0.058) HB(0.058) H5(0.063) H01K(0.045) H01L(0.045)
 H6(0.04) HC(0.04) H01M(0.055) H7(0.055) H01N(0.044) H01O(0.044) H01P(0.051)
 H01Q(0.043) H01R(0.041) H01S(0.041) H8(0.045) HD(0.045) H01T(0.051)
 H01U(0.051) H9(0.055) H10(0.045) H01V(0.054) H01W(0.054) H11(0.069)
 H01X(0.058) H01Y(0.058) H020(0.061) H02A(0.057) H02B(0.057) H02R(0.06)
 H02S(0.06) H023(0.055) H02C(0.057) H02D(0.057) H025(0.061) H02T(0.061)
 H02U(0.061) H027(0.045) H02V(0.055) H02W(0.055) H02E(0.054) H02F(0.054)
 H02G(0.06) H02H(0.062) H01Z(0.052) H01(0.054) H02I(0.071) H02J(0.064)
 H02X(0.067) H02Y(0.067) H02Z(0.051) H02(0.057) HE(0.057) H02K(0.072)
 H02L(0.072) H12(0.079) H02M(0.055) H13(0.069) H02N(0.052) H14(0.054)
 H02O(0.069) H15(0.072) H16(0.054) H17(0.083) HF(0.083) H18(0.084) HG(0.084)
 H19(0.083) H20(0.078) H02P(0.074) H02Q(0.074) H21(0.068) HH(0.068) H22(0.071)
 H23(0.085) HI(0.085) H03A(0.081) H03B(0.081) H033(0.065) H03C(0.091)
 H03D(0.091) H03E(0.092) H03F(0.092) H036(0.106) H03G(0.067) H03H(0.067)
 H038(0.081) H03I(0.12) H030(0.106) H03J(0.123) H03K(0.115) H03L(0.116)
 H03P(0.129) H039(0.11) H24(0.114) H03Q(0.13) H03R(0.13) H03S(0.234)
 H03T(0.234) H03U(0.234) H03M(0.233) H03N(0.233) H03O(0.233)
 Fixed X: H00J(0.726402) H00K(0.783565) H00A(0.814442) H00B(0.734829)
 H00O(0.863505) H00T(0.687673) H00C(0.181075) H00D(0.214844) H00W(0.678208)
 H01D(0.697234) H00H(0.65587) H00S(0.576453) H019(0.617816) H00X(1.00364)
 H00Y(0.868349) H00E(0.814977) H00F(0.742821) H1(0.971913) H(1.066038)
 H01A(0.693139) H01B(0.746999) H014(0.850959) H015(1.022072) H01C(0.279395)
 H01E(0.275936) H01F(0.971195) H01G(0.987503) H01H(0.18726) H01I(0.223859)
 H2(0.739797) HA(0.813156) H01J(0.059047) H3(0.650289) H4(0.624804)
 HB(0.626085) H5(0.618987) H01K(0.585276) H01L(0.490589) H6(1.190589)
 HC(1.201994) H01M(0.862113) H7(0.834696) H01N(0.899941) H01O(0.87264)
 H01P(0.911828) H01Q(0.790726) H01R(0.128801) H01S(0.040382) H8(0.956332)
 HD(1.039767) H01T(0.371041) H01U(0.360477) H9(1.049759) H10(0.937849)
 H01V(0.944552) H01W(0.899259) H11(1.118264) H01X(0.861333) H01Y(0.76409)
 H020(0.892388) H02A(0.603873) H02B(0.521267) H02R(1.14892) H02S(1.176152)
 H023(0.998292) H02C(-0.014248) H02D(0.040518) H025(0.830105) H02T(0.996771)
 H02U(0.930538) H027(0.155692) H02V(1.132439) H02W(1.148059) H02E(0.044756)
 H02F(0.135777) H02G(0.349326) H02H(0.45024) H01Z(0.55389) H01(0.455715)
 H02I(0.352064) H02J(0.573386) H02X(0.766008) H02Y(0.744772) H02Z(1.240037)
 H02(0.672969) HE(0.718665) H02K(0.416443) H02L(0.465497) H12(1.166728)
 H02M(0.821705) H13(0.717763) H02N(0.066104) H14(0.994759) H02O(0.360415)
 H15(0.516234) H16(0.707556) H17(0.517629) HF(0.599238) H18(0.585143)
 HG(0.558547) H19(0.639404) H20(1.200629) H02P(0.61863) H02Q(0.663431)
 H21(0.585863) HH(0.558709) H22(0.703405) H23(0.677553) HI(0.646948)
 H03A(0.488696) H03B(0.450999) H033(0.606028) H03C(0.637193) H03D(0.540207)
 H03E(0.520036) H03F(0.466191) H036(0.519654) H03G(0.774922) H03H(0.676896)
 H038(0.562815) H03I(0.997911) H030(0.892047) H03J(0.750843) H03K(0.7155)
 H03L(0.962567) H03P(0.639889) H039(0.737294) H24(0.737506) H03Q(0.640101)
 H03R(0.591292) H03S(0.783865) H03T(0.851126) H03U(0.847699) H03M(0.794046)
 H03N(0.866413) H03O(0.769263)
 Fixed Y: H00J(0.59877) H00K(0.902101) H00A(0.449872) H00B(0.39331)
 H00O(0.625753) H00T(0.81791) H00C(0.673143) H00D(0.712841) H00W(0.737659)
 H01D(0.830288) H00H(0.807769) H00S(0.599992) H019(0.622509) H00X(0.810153)
 H00Y(0.662001) H00E(1.098754) H00F(1.118884) H1(0.913675) H(0.88267)
 H01A(0.31167) H01B(0.317426) H014(0.693275) H015(0.830584) H01C(0.549416)
 H01E(0.637393) H01F(0.399144) H01G(0.312124) H01H(0.53158) H01I(0.484126)
 H2(0.913846) HA(0.973427) H01J(0.708174) H3(0.889525) H4(0.945727)
 HB(1.025858) H5(0.779747) H01K(0.475857) H01L(0.509477) H6(1.046062)
 HC(0.965545) H01M(0.342084) H7(0.650102) H01N(0.457642) H01O(0.4065)
 H01P(0.749653) H01Q(0.208209) H01R(0.703172) H01S(0.656485) H8(1.042478)
 HD(1.093808) H01T(0.337329) H01U(0.424937) H9(0.684818) H10(0.834923)
 H01V(0.231639) H01W(0.268164) H11(0.754962) H01X(0.223803) H01Y(0.254437)
 H020(0.770625) H02A(0.33436) H02B(0.281898) H02R(0.862139) H02S(0.852262)
 H023(0.354971) H02C(0.591508) H02D(0.597753) H025(0.595258) H02T(0.909514)
 H02U(0.930692) H027(0.584397) H02V(0.992358) H02W(1.062116) H02E(0.515533)
 H02F(0.47414) H02G(0.897918) H02H(0.848089) H01Z(0.76137) H01(0.774308)
 H02I(0.861027) H02J(0.513395) H02X(1.149188) H02Y(1.226363) H02Z(0.961798)
 H02(1.029551) HE(1.029837) H02K(0.495179) H02L(0.454488) H12(0.627441)
 H02M(0.844235) H13(0.681345) H02N(0.479554) H14(1.040722) H02O(0.373587)
 H15(1.020314) H16(1.177579) H17(1.225855) HF(1.271058) H18(0.934724)
 HG(1.007071) H19(1.201832) H20(0.663524) H02P(0.398944) H02Q(0.407076)
 H21(1.139574) HH(1.13448) H22(0.972156) H23(1.229524) HI(1.155134)
 H03A(0.315047) H03B(0.269164) H033(0.284979) H03C(1.071125) H03D(1.10249)
 H03E(1.077816) H03F(1.105498) H036(1.215114) H03G(1.088654) H03H(1.102768)
 H038(1.012134) H03I(0.586036) H030(0.56663) H03J(0.526945) H03K(0.506665)
 H03L(0.565756) H03P(0.911005) H039(0.811931) H24(0.777121) H03Q(0.876194)
 H03R(0.943137) H03S(0.680361) H03T(0.741538) H03U(0.719478) H03M(0.570065)
 H03N(0.507551) H03O(0.486251)
 Fixed Z: H00J(0.48428) H00K(-0.001621) H00A(0.269567) H00B(0.285104)
 H00O(0.514659) H00T(0.397452) H00C(0.400963) H00D(0.317704) H00W(0.109529)
 H01D(0.169283) H00H(0.296291) H00S(0.303794) H019(0.176785) H00X(-0.109492)
 H00Y(0.108645) H00E(0.199154) H00F(0.144733) H1(0.283765) H(0.261484)
 H01A(0.414168) H01B(0.478153) H014(-0.014411) H015(0.390697) H01C(0.257344)
 H01E(0.230623) H01F(0.272033) H01G(0.290154) H01H(0.445481) H01I(0.389743)
 H2(0.296052) HA(0.291704) H01J(0.335273) H3(-0.044604) H4(0.204906)
 HB(0.149347) H5(-0.072244) H01K(0.235194) H01L(0.223596) H6(0.260433)
 HC(0.246931) H01M(0.227809) H7(0.326636) H01N(0.37321) H01O(0.453721)
 H01P(0.483305) H01Q(0.437855) H01R(0.216936) H01S(0.235839) H8(0.304354)
 HD(0.294761) H01T(0.266986) H01U(0.241821) H9(0.089648) H10(0.179899)
 H01V(0.419521) H01W(0.481746) H11(-0.165132) H01X(0.313495) H01Y(0.311718)
 H020(0.3025) H02A(0.273374) H02B(0.284895) H02R(0.436312) H02S(0.355867)
 H023(0.396575) H02C(0.369158) H02D(0.432555) H025(0.229324) H02T(0.470846)
 H02U(0.411391) H027(0.189832) H02V(0.456294) H02W(0.38722) H02E(0.28147)
 H02F(0.289834) H02G(0.472423) H02H(0.554249) H01Z(0.526909) H01(0.335917)
 H02I(0.363255) H02J(0.105577) H02X(-0.203932) H02Y(-0.184747) H02Z(0.366417)
 H02(-0.031888) HE(-0.111911) H02K(0.115581) H02L(0.057982) H12(0.03373)
 H02M(0.429546) H13(-0.055821) H02N(0.40668) H14(0.423576) H02O(0.138961)
 H15(0.252679) H16(0.241908) H17(-0.184191) HF(-0.175331) H18(0.343529)
 HG(0.370364) H19(-0.257718) H20(-0.095782) H02P(0.077403) H02Q(0.14549)
 H21(0.192296) HH(0.277092) H22(0.393664) H23(-0.059148) HI(0.00087)
 H03A(0.09603) H03B(0.17642) H033(0.170215) H03C(-0.219428) H03D(-0.211844)
 H03E(-0.015786) H03F(-0.083607) H036(-0.055605) H03G(0.334885) H03H(0.36619)
 H038(-0.103834) H03I(-0.113699) H030(-0.184978) H03J(-0.128834) H03K(-
 0.001409) H03L(0.013727) H03P(0.755792) H039(0.785424) H24(0.583185)
 H03Q(0.553551) H03R(0.639853) H03S(0.734524) H03T(0.738055) H03U(0.663396)
 H03M(0.103827) H03N(0.117532) H03O(0.111866)
;
_shelx_res_checksum              2200
_shelx_hkl_checksum              33094
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   6.0
_stoe_evaluation_integration_b   0.5
_stoe_evaluation_integration_ems 0.010
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 92.8
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 139.4
_stoe_evaluation_lana_max_2theta_desired 139.4
_stoe_evaluation_lana_mean_redundancy 2.1
_stoe_evaluation_lana_number_refls_after_or 36755
_stoe_evaluation_lana_number_refls_outliers 2244
_stoe_evaluation_lana_number_refls_total 38999
_stoe_evaluation_lana_number_refls_unique 17716
_stoe_evaluation_lana_number_refls_written 36755
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
2Theta          16.2   30.8   45.4   60.0   74.6   89.2  103.8  118.4  133.0
<Resolution>    4.71   2.80   1.98   1.54   1.25   1.10   0.98   0.90   0.85
N(total)         244   1034   1878   2424   7388   8041   7879   6751   3360
<Redundancy>     1.5    1.6    1.6    1.4    2.7    2.5    2.3    2.0    1.7
Complet. [%%]    90.8   96.3   94.7   92.4   95.5   98.5   98.1   96.8   71.7
<I/sigma>       37.4   25.9   20.0   10.0    7.3    5.7    4.7    4.5    4.6
R(int)         0.050  0.038  0.045  0.055  0.045  0.047  0.060  0.062  0.068
;
_stoe_measurement_identifier     1
_stoe_measurement_max_exposure_per_frame '5.0 s'
_stoe_measurement_mean_exposure_per_frame '4.2 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '111 min'
_stoe_measurement_total_frame_number 1579
_stoe_measurement_total_run_number 30
_stoe_measurement_tube_power     '30.0 W'