Intensive near-infrared emitting Au7Cu10 nanoclusters for both energy and electron harvesting
Zhang, Wei; Xu, Tingting; Kong, Jie; Li, Yuanming; Zhou, Xiaoguo; Zhang, Jiachen; Zhang, Qun; Song, Yongbo; Luo, Yi; Zhou, Meng; Chemical Science 16 (2025) 8910–8921; doi:10.1039/D5SC00671F

data_1575007
_publ_section_title
;
 Intensive near-infrared emitting Au7Cu10 nanoclusters for both energy and
 electron harvesting
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8910
_journal_page_last               8921
_journal_paper_doi               10.1039/D5SC00671F
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'2(C132 H129 Au7 Cl3 Cu10 N6 P6 S3), C133 H127 Au7 Cl3 Cu10 N5 P6 S3, 9(F6 Sb), Br, 5.5(C H2 Cl2)'
_chemical_formula_sum
'C402.5 H396 Au21 Br Cl20 Cu30 F54 N17 P18 S9 Sb9'
_chemical_formula_weight         15270.50
_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             2024-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                71.067(4)
_cell_angle_beta                 86.315(4)
_cell_angle_gamma                89.790(4)
_cell_formula_units_Z            2
_cell_length_a                   26.3081(16)
_cell_length_b                   31.481(2)
_cell_length_c                   32.9947(19)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      2.95
_cell_volume                     25790(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            310372
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.213
_diffrn_reflns_theta_min         2.857
_diffrn_source_current           2.85
_diffrn_source_power             0.19887300000000002
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.411
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1528 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.4301.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             14386
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.847
_refine_diff_density_min         -4.510
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5086
_refine_ls_number_reflns         97520
_refine_ls_number_restraints     12718
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                56605
_reflns_number_total             97520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00671f2.cif
_cod_data_source_block           2303
_cod_original_formula_sum
'C402.50 H396 Au21 Br Cl20 Cu30 F54 N17 P18 S9 Sb9'
_cod_database_code               1575007
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.460
_shelx_estimated_absorpt_t_min   0.359
_olex2_refinement_description
;
1. Restrained distances
 F40-Sb3
 1.8 with sigma of 0.01
 Sb5-F29 = Sb5-F15 = Sb5-F17 = Sb5-F31 = Sb5-F2 = Sb5-F33
 1.8 with sigma of 0.01
 Sb3-F46 = Sb3-F28 = Sb3-F32 = Sb3-F30 = Sb3-F38 = Sb3-F40 = Sb9-F34 = Sb9-F26
 = Sb9-F44 = Sb9-F36 = Sb9-F42
 1.8 with sigma of 0.01
 Sb2-F18 = Sb2-F20 = Sb2-F24 = Sb2-F22 = Sb2-F14 = Sb2-F16
 1.8 with sigma of 0.01
 Cl5-C401 = Cl19-C401
 1.8 with sigma of 0.01
 Cl17-C25 = Cl9-C25
 1.8 with sigma of 0.01
 F22-F24 \\sim F24-F18
 with sigma of 0.01
 F14-F16 \\sim F16-F20
 with sigma of 0.01
 F20-F24 \\sim F24-F14
 with sigma of 0.01
 F22-F16 \\sim F16-F18
 with sigma of 0.01
 F11-F23 \\sim F23-F45
 with sigma of 0.01
 F21-F23 \\sim F23-F43
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl9(0.5) Cl17(0.5) C25(0.5) H25C(0.5) H25D(0.5)
 Fixed X: F24(0.08099) F26(0.455609) F43(-0.36426) F23(-0.328919) C25(-
 0.18427) F53(0.36017)
 Fixed Y: F24(1.35902) F26(0.25229) F43(0.42542) F23(0.326961) C25(0.433689)
 F53(0.17602)
 Fixed Z: F24(0.222281) F26(0.86479) F43(0.7578) F23(0.779729) C25(0.84007)
 F53(0.91142)
5.a Ternary CH refined with riding coordinates:
 C74(H74), C113(H113), C220(H220), C228(H228), C273(H273), C316(H316),
 C348(H348), C386(H386), C400(H400), C9(H9), C99(H99), C185(H185), C197(H197),
 C199(H199), C317(H317), C344(H344), C361(H361), C371(H371), C3(H3), C101(H101),
  C103(H103), C112(H112), C193(H193), C233(H233), C254(H254), C319(H319),
 C381(H381)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C48(H48A,H48B), C58(H58A,H58B), C68(H68A,H68B), C81(H81A,
 H81B), C107(H10A,H10B), C109(H10C,H10D), C114(H11A,H11B), C168(H16A,H16B),
 C244(H24A,H24B), C256(H25A,H25B), C289(H28A,H28B), C303(H30A,H30B), C318(H31A,
 H31B), C356(H35A,H35B), C362(H36A,H36B), C390(H39A,H39B), C396(H39C,H39D),
 C17(H17I,H17J), C23(H23C,H23D), C27(H27A,H27B), C63(H63A,H63B), C93(H93A,H93B),
  C141(H14C,H14D), C181(H18A,H18B), C214(H21A,H21B), C235(H23E,H23F), C263(H26A,
 H26B), C310(H31C,H31D), C330(H33A,H33B), C369(H36C,H36D), C377(H37A,H37B),
 C382(H38G,H38H), C399(H39E,H39F), C60(H60A,H60B), C95(H95A,H95B), C97(H97A,
 H97B), C125(H12C,H12D), C148(H14A,H14B), C173(H17A,H17B), C175(H17C,H17D),
 C176(H17E,H17F), C177(H17G,H17H), C191(H19A,H19B), C226(H22A,H22B), C232(H23A,
 H23B), C288(H28C,H28D), C292(H29A,H29B), C353(H35C,H35D), C383(H38A,H38B),
 C385(H38C,H38D), C387(H38E,H38F), C49(H49A,H49B), C195(H19C,H19D), C401(H40A,
 H40B), C25(H25C,H25D), C389(H38I,H38J), C391(H39G,H39H)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C16(H16), C24(H24), C29(H29), C33(H33), C42(H42), C56(H56),
 C61(H61), C71(H71), C80(H80), C83(H83), C84(H84), C88(H88), C90(H90), C92(H92),
  C94(H94), C85(H85), C96(H96), C98(H98), C104(H104), C106(H106), C108(H108),
 C110(H110), C127(H127), C128(H128), C131(H131), C133(H133), C138(H138),
 C139(H139), C143(H143), C146(H146), C151(H151), C155(H155), C163(H163),
 C165(H165), C171(H171), C172(H172), C184(H184), C186(H186), C188(H188),
 C201(H201), C204(H204), C207(H207), C225(H225), C229(H229), C237(H237),
 C245(H245), C251(H251), C253(H253), C261(H261), C264(H264), C271(H271),
 C286(H286), C291(H291), C294(H294), C298(H298), C300(H300), C302(H302),
 C304(H304), C306(H306), C299(H299), C301(H301), C311(H311), C315(H315),
 C320(H320), C325(H325), C326(H326), C327(H327), C331(H331), C332(H332),
 C333(H333), C167(H167), C335(H335), C337(H337), C169(H169), C339(H339),
 C341(H341), C343(H343), C352(H352), C384(H384), C388(H388), C393(H393),
 C394(H394), C119(H119), C239(H239), C15(H15), C241(H241), C26(H26), C28(H28),
 C30(H30), C32(H32), C19(H19), C31(H31), C35(H35), C37(H37), C38(H38), C45(H45),
  C46(H46), C47(H47), C51(H51), C53(H53), C65(H65), C67(H67), C69(H69),
 C73(H73), C91(H91), C100(H100), C105(H105), C115(H115), C117(H117), C118(H118),
  C129(H129), C130(H130), C132(H132), C373(H373), C403(H403), C187(H187),
 C305(H305), C72(H72), C144(H144), C145(H145), C153(H153), C159(H159),
 C178(H178), C183(H183), C189(H189), C205(H205), C208(H208), C213(H213),
 C215(H215), C230(H230), C231(H231), C238(H238), C242(H242), C243(H243),
 C247(H247), C257(H257), C262(H262), C267(H267), C268(H268), C270(H270),
 C274(H274), C277(H277), C281(H281), C284(H284), C287(H287), C296(H296),
 C297(H297), C307(H307), C309(H309), C313(H313), C321(H321), C328(H328),
 C336(H336), C342(H342), C350(H350), C359(H359), C363(H363), C365(H365),
 C366(H366), C367(H367), C368(H368), C374(H374), C375(H375), C379(H379),
 C392(H392), C395(H395), C397(H397), C398(H398), C123(H123), C5(H5), C89(H89),
 C345(H345), C216(H216), C11(H11), C13(H13), C20(H20), C36(H36), C39(H39),
 C43(H43), C50(H50), C52(H52), C59(H59), C70(H70), C75(H75), C78(H78), C79(H79),
  C351(H351), C152(H152), C282(H282), C255(H255), C87(H87), C124(H124),
 C135(H135), C137(H137), C149(H149), C156(H156), C158(H158), C160(H160),
 C162(H162), C164(H164), C161(H161), C179(H179), C190(H190), C194(H194),
 C196(H196), C198(H198), C200(H200), C202(H202), C209(H209), C211(H211),
 C212(H212), C217(H217), C218(H218), C55(H55), C221(H221), C111(H111),
 C223(H223), C7(H7), C222(H222), C224(H224), C234(H234), C236(H236), C240(H240),
  C248(H248), C249(H249), C250(H250), C259(H259), C260(H260), C265(H265),
 C266(H266), C269(H269), C272(H272), C275(H275), C279(H279), C280(H280),
 C285(H285), C293(H293), C322(H322), C323(H323), C324(H324), C338(H338),
 C346(H346), C347(H347), C349(H349), C354(H354), C355(H355), C357(H357),
 C360(H360), C364(H364), C372(H372), C376(H376), C380(H380)
5.d Fitted hexagon refined as free rotating group:
 C84(C86,C88,C90,C92,C94), C102(C104,C106,C108,C110,N13), C298(C300,C302,C304,
 C306,C308), C333(C167,C335,C21,C337,C169), N2(C119,C239,C15,C241,C121),
 N16(C26,C28,C30,C32,C34), C140(C373,C403,C187,C305,C72), C8(C123,C5,C89,C345,
 C216), C79(C351,C152,C116,C282,C255), C154(C156,C158,C160,C162,C164),
 C192(C194,C196,C198,C200,C202), C219(C55,C221,C111,C223,C7)
;
_shelx_res_checksum              23857
_shelx_fab_checksum              47
_olex2_submission_special_instructions 'No special instructions were received'