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_1576765
_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         'Au C216 Cu14 P6 S12'
_chemical_formula_sum            'C216 Au Cu14 P6 S12'
_chemical_formula_weight         4251.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_date             2025-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-18 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4553(2)
_cell_length_b                   27.6070(5)
_cell_length_c                   21.0119(3)
_cell_measurement_reflns_used    36993
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      77.7290
_cell_measurement_theta_min      2.8030
_cell_volume                     11227.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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    -80.00   2.00   0.50    1.00    --  -49.62 100.00  79.00  164
  2  \w    -13.00  24.00   0.50    1.00    --   49.62-100.00 -26.00   74
  3  \w   -102.00 -35.00   0.50    4.00    -- -104.50 100.00  79.00  134
  4  \w   -152.00-127.00   0.50    4.00    -- -104.50-100.00 -26.00   50
  5  \w     63.00 106.00   0.50    4.00    --  106.94-100.00 -26.00   86
  6  \w     92.00 169.00   0.50    4.00    --  106.94 100.00  79.00  154
  7  \w   -120.00 -31.00   0.50    1.00    --  -49.62 -77.00-180.00  178
  8  \w    -21.00   5.00   0.50    1.00    --  -49.62  19.00-120.00   52
  9  \w    -14.00  30.00   0.50    1.00    --   49.62 -19.00 -60.00   88
 10  \w    -62.00 -34.00   0.50    4.00    -- -104.50  57.00-150.00   56
 11  \w    -59.00 -34.00   0.50    4.00    -- -104.50  57.00  90.00   50
 12  \w    -62.00 -36.00   0.50    4.00    -- -104.50  57.00 -60.00   52
 13  \w    -59.00 -32.00   0.50    4.00    -- -104.50  57.00  60.00   54
 14  \w    -62.00 -32.00   0.50    4.00    -- -104.50  57.00-180.00   60
 15  \w    -58.00 -32.00   0.50    4.00    -- -104.50  57.00-120.00   52
 16  \w    -61.00 -32.00   0.50    4.00    -- -104.50  57.00 -90.00   58
 17  \w     36.00 107.00   0.50    4.00    --  106.94 -77.00 -30.00  142
 18  \w     43.00  69.00   0.50    4.00    --  106.94 -57.00-150.00   52
 19  \w     35.00  68.00   0.50    4.00    --  106.94 -57.00  30.00   66
 20  \w     35.00  60.00   0.50    4.00    --  106.94 -57.00-120.00   50
 21  \w     45.00  97.00   0.50    4.00    --  106.94 -99.00-150.00  104
 22  \w     44.00  88.00   0.50    4.00    --  106.94 -99.00-120.00   88
 23  \w     77.00 106.00   0.50    4.00    --  106.94 -99.00 120.00   58
 24  \w     37.00  62.00   0.50    4.00    --  106.94 -57.00 150.00   50
 25  \w    133.00 177.00   0.50    4.00    --  106.94  38.00-120.00   88
 26  \w     35.00  69.00   0.50    4.00    --  106.94 -57.00 120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             4126
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.478
_refine_diff_density_min         -2.816
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18938
_refine_ls_number_restraints     4655
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1663P)^2^+104.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17315
_reflns_number_total             18938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05074j2.cif
_cod_data_source_block           aucu_auto_sq
_cod_database_code               1576765
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C89-C85 = C89-C19 = C96-C21 = C96-C3 = C87-C83 = C97-C83 = C91-C107 = C91-C47
 = C43-C105 = C53-C105 = C50-C102 = C50-C104
 1.54 with sigma of 0.01
 C43-C105
 1.54 with sigma of 0.01
 C39-C105
 1.52 with sigma of 0.01
 C105-C53
 1.5 with sigma of 0.02
 C85-C19 \\sim C53-C43
 with sigma of 0.02
 C75-C53 \\sim C75-C43
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34 \\sim C36
\\sim C38 \\sim C40 \\sim C42 \\sim C46 \\sim C48 \\sim C50 \\sim C52 \\sim C54
\\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66 \\sim C68 \\sim C70
\\sim C72 \\sim C74 \\sim C76 \\sim C80 \\sim C82 \\sim C84 \\sim C86 \\sim C88
\\sim C90 \\sim C92 \\sim C94 \\sim C96 \\sim C98 \\sim C100 \\sim C102 \\sim
C104 \\sim C106 \\sim C108 \\sim C27 \\sim C55 \\sim C7 \\sim C57 \\sim C29
\\sim C15 \\sim C61 \\sim C31 \\sim C63 \\sim C2 \\sim C65 \\sim C33 \\sim C67
\\sim C17 \\sim C69 \\sim C35 \\sim C71 \\sim C9 \\sim C73 \\sim C37 \\sim C19
\\sim C77 \\sim C75 \\sim C44 \\sim C20 \\sim C78 \\sim C59 \\sim C39 \\sim C79
\\sim C5 \\sim C81 \\sim C41 \\sim C83 \\sim C21 \\sim C85 \\sim C43 \\sim C87
\\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim C95
\\sim C3 \\sim C97 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim
C103 \\sim C13 \\sim C105 \\sim C53 \\sim C107: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
C47 \\sim C107 \\sim C95 \\sim C79 \\sim C2 \\sim C93 \\sim C13 \\sim C97 \\sim
C83 \\sim C87 \\sim C105 \\sim C43 \\sim C53 \\sim C39 \\sim C59 \\sim C78
\\sim C75 \\sim C49 \\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim C3 \\sim C21
\\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C47) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C51) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Fitted hexagon refined as free rotating group:
 C75(C44,C20,C78,C59,C39), C49(C99,C25,C101,C51,C103)
;
_shelx_res_checksum              84724
_shelx_fab_checksum              76361
_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
;