Modulating the carbon tails of ligands on AuCu<sub>14</sub> nanoclusters enables the transition from single to dual emission.
Zhu, Lin; Gao, Pu; Du, Jing; Shen, Yan; Feng, Yan; Wu, Mingzai; Ding, Yanjun; Zhu, Manzhou; Nanoscale 18 (2026) 2491–2495; doi:10.1039/d5nr05074j

data_1576764
_publ_section_title
;
 Modulating the carbon tails of ligands on AuCu<sub>14</sub> nanoclusters
 enables the transition from single to dual emission.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              2491
_journal_page_last               2495
_journal_paper_doi               10.1039/d5nr05074j
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C192 H174 Au0.6 Cu14 P6 S12, F5.4 Sb0.9'
_chemical_formula_sum            'C192 H174 Au0.6 Cu14 F5.4 P6 S12 Sb0.9'
_chemical_formula_weight         4271.76
_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             2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.9310(10)
_cell_angle_beta                 109.6290(10)
_cell_angle_gamma                98.0240(10)
_cell_formula_units_Z            1
_cell_length_a                   16.5353(2)
_cell_length_b                   16.7733(2)
_cell_length_c                   19.1444(3)
_cell_measurement_reflns_used    35852
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9150
_cell_measurement_theta_min      2.7040
_cell_volume                     4463.15(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00 -32.00   0.50    0.70    -- -104.50  61.00-150.00   70
  2  \w    -62.00 -33.00   0.50    0.70    -- -104.50  61.00 -90.00   58
  3  \w    -74.00 -32.00   0.50    0.70    -- -104.50  77.00   0.00   84
  4  \w    -67.00 -32.00   0.50    0.70    -- -104.50  61.00 120.00   70
  5  \w    -68.00 -38.00   0.50    0.70    -- -104.50  61.00  30.00   60
  6  \w    -61.00 -33.00   0.50    0.70    -- -104.50  61.00-180.00   56
  7  \w    -23.00  28.00   0.50    0.40    --  -46.41  19.00 -30.00  102
  8  \w    -14.00  29.00   0.50    0.40    --   46.41 -19.00 150.00   86
  9  \w     36.00  62.00   0.50    0.70    --  106.90 -61.00 150.00   52
 10  \w    -29.00  29.00   0.50    0.40    --   46.41 -19.00  60.00  116
 11  \w     68.00 113.00   0.50    0.40    --   46.41 146.00 141.00   90
 12  \w     93.00 118.00   0.50    0.70    --  106.90 146.00 141.00   50
 13  \w     80.00 118.00   0.50    0.70    --  106.90 125.00 -25.00   76
 14  \w     70.00 117.00   0.50    0.40    --   46.41  57.00 -30.00   94
 15  \w    139.00 175.00   0.50    0.70    --  106.90  30.00 -30.00   72
 16  \w    139.00 169.00   0.50    0.70    --  106.90  15.00  90.00   60
 17  \w    113.00 178.00   0.50    0.70    --  106.90  30.00 150.00  130
 18  \w    100.00 129.00   0.50    0.70    --  106.90  15.00  90.00   58
 19  \w     44.00 102.00   0.50    0.70    --  106.90 -95.00 -90.00  116
 20  \w     37.00 106.00   0.50    0.70    --  106.90-125.00-102.00  138
 21  \w     69.00 111.00   0.50    0.70    --  106.90-125.00-150.00   84
 22  \w     20.00  92.00   0.50    0.40    --   46.41-125.00-102.00  144
 23  \w     37.00  76.00   0.50    0.70    --  106.90-125.00   0.00   78
 24  \w     40.00  83.00   0.50    0.70    --  106.90 -95.00  60.00   86
 25  \w     34.00 126.00   0.50    0.70    --  106.90-146.00  90.00  184
 26  \w     35.00  95.00   0.50    0.70    --  106.90 -95.00  90.00  120
 27  \w     43.00  97.00   0.50    0.70    --  106.90 -95.00 120.00  108
 28  \w     61.00 106.00   0.50    0.40    --   46.41-146.00  90.00   90
 29  \w     71.00 102.00   0.50    0.70    --  106.90 -95.00 -60.00   62
 30  \w     35.00  94.00   0.50    0.70    --  106.90 -95.00-120.00  118
 31  \w    -77.00 -52.00   0.50    0.40    --  -46.41 125.00 -25.00   50
 32  \w    -78.00 -40.00   0.50    0.70    -- -104.50 137.00-120.22   76
 33  \w   -122.00 -97.00   0.50    0.70    -- -104.50 139.00  59.60   50
 34  \w    -90.00 -64.00   0.50    0.40    --  -46.41 146.00 141.00   52
 35  \w   -127.00 -78.00   0.50    0.70    -- -104.50 146.00 141.00   98
 36  \w    -59.00 -33.00   0.50    0.70    -- -104.50 139.00  59.60   52
 37  \w   -104.00 -67.00   0.50    0.70    -- -104.50 125.00 -25.00   74
 38  \w   -120.00 -88.00   0.50    0.70    -- -104.50 137.00-120.22   64
 39  \w   -169.00 -90.00   0.50    0.70    -- -104.50 -45.00 -30.00  158
 40  \w   -148.00 -90.00   0.50    0.70    -- -104.50 -45.00 -90.00  116
 41  \w   -117.00 -23.00   0.50    0.40    --  -46.41 -77.00  30.00  188
 42  \w   -161.00-133.00   0.50    0.70    -- -104.50 -45.00 120.00   56
 43  \w   -126.00 -92.00   0.50    0.70    -- -104.50 -45.00 120.00   68
 44  \w    -91.00 -64.00   0.50    0.40    --  -46.41-146.00  90.00   54
 45  \w    -84.00 -59.00   0.50    0.70    -- -104.50-146.00  90.00   50
 46  \w   -115.00 -89.00   0.50    0.70    -- -104.50-146.00  90.00   52
 47  \w   -168.00 -75.00   0.50    0.70    -- -104.50-125.00 -60.00  186
 48  \w   -134.00 -76.00   0.50    0.70    -- -104.50-125.00-102.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252140000
_diffrn_orient_matrix_UB_12      0.1027566000
_diffrn_orient_matrix_UB_13      0.0408235000
_diffrn_orient_matrix_UB_21      -0.0287673000
_diffrn_orient_matrix_UB_22      0.0000457000
_diffrn_orient_matrix_UB_23      -0.0853214000
_diffrn_orient_matrix_UB_31      -0.0961995000
_diffrn_orient_matrix_UB_32      -0.0057632000
_diffrn_orient_matrix_UB_33      -0.0063402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15529
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+66.6792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14224
_reflns_number_total             15529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05074j2.cif
_cod_data_source_block           AuCu14
_cod_original_cell_volume        4463.14(11)
_cod_original_formula_sum        'C192 H174 Au0.60 Cu14 F5.40 P6 S12 Sb0.90'
_cod_database_code               1576764
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H P S Cu Au F Sb'
_chemical_oxdiff_usercomment     'Au Cu C P S H'
_shelx_estimated_absorpt_t_max   0.340
_shelx_estimated_absorpt_t_min   0.267
_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. Uiso/Uaniso restraints and constraints
C95: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Au1(0.3) Sb1(0.45) F2(0.9) F3(0.9) F1(0.9)
4.a Aromatic/amide H refined with riding coordinates:
 C81(H81), C23(H23), C89(H89), C9(H9), C92(H92), C80(H80), C26(H26), C63(H63),
 C48(H48), C94(H94), C83(H83), C13(H13), C35(H35), C70(H70), C90(H90), C67(H67),
  C40(H40), C12(H12), C55(H55), C39(H39), C43(H43), C2(H2), C53(H53), C14(H14),
 C22(H22), C74(H74), C18(H18), C76(H76), C86(H86), C75(H75), C50(H50), C88(H88),
  C45(H45), C57(H57), C17(H17), C66(H66), C84(H84), C68(H68), C82(H82),
 C56(H56), C28(H28), C96(H96), C58(H58), C7(H7), C69(H69), C64(H64), C25(H25),
 C73(H73), C19(H19), C44(H44), C37(H37), C29(H29), C78(H78), C46(H46), C60(H60),
  C3(H3), C15(H15), C33(H33), C72(H72), C62(H62), C31(H31), C71(H71), C59(H59),
 C65(H65), C41(H41), C77(H77), C87(H87), C47(H47), C85(H85)
4.b Fitted hexagon refined as free rotating group:
 C1(C81,C23,C89,C9,C92), C4(C80,C26,C36,C63,C48), C6(C94,C83,C13,C35,C70),
 C8(C90,C67,C38,C40,C12), C10(C55,C39,C43,C2,C53), C14(C22,C32,C74,C18,C30),
 C16(C76,C86,C51,C75,C50), C20(C88,C45,C79,C57,C17), C24(C66,C84,C68,C82,C56),
 C28(C42,C96,C58,C7,C69), C34(C64,C25,C27,C73,C19), C44(C52,C37,C29,C78,C46),
 C54(C60,C3,C15,C33,C72), C62(C49,C31,C71,C59,C65), C61(C41,C77,C87,C47,C85)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C)
;
_shelx_res_checksum              3687
_shelx_fab_checksum              4087
_platon_squeeze_special_details
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 135\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.556
_oxdiff_exptl_absorpt_empirical_full_min 0.281