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_1576763
_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         'C228 H246 Au Cu14 P6 S12, F3 Sb'
_chemical_formula_sum            'C228 H246 Au Cu14 F6 P6 S12 Sb'
_chemical_formula_weight         4879.05
_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.cc23461j
_audit_creation_date             2021-11-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-23 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                65.531(3)
_cell_angle_beta                 62.761(3)
_cell_angle_gamma                66.706(3)
_cell_formula_units_Z            1
_cell_length_a                   19.0776(8)
_cell_length_b                   19.1978(8)
_cell_length_c                   20.2037(8)
_cell_measurement_reflns_used    29163
_cell_measurement_temperature    230
_cell_measurement_theta_max      69.82
_cell_measurement_theta_min      8.95
_cell_volume                     5791.1(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
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      230
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      '1778 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  0.0491
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37547
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         4.328
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.5433
_exptl_absorpt_correction_T_min  0.1028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2486
_refine_diff_density_max         3.807
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         18061
_refine_ls_number_restraints     1438
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1707P)^2^+25.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2462
_reflns_d_resolution_high        0.819
_reflns_d_resolution_low         10.217
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              13
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_gt                15964
_reflns_number_total             18061
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            d5nr05074j2.cif
_cod_data_source_block           1
_cod_database_code               1576763
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 F8-F37
 2.5 with sigma of 0.01
 F8-F18
 2.5 with sigma of 0.01
 C036-C02K \\sim C036-C03N \\sim C036-C03O \\sim C02K-C03N \\sim C02K-C03O
 with sigma of 0.04
 C03J-C036 \\sim C03J-C02K \\sim C03J-C03N \\sim C03J-C03O
 with sigma of 0.02
 C01A-C03E \\sim C01A-C03M \\sim C01A-C03P \\sim C03E-C03M \\sim C03M-C03P
 with sigma of 0.04
 C030-C01A \\sim C030-C03E \\sim C030-C03M \\sim C030-C03P
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim
C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim
C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim
C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim C01V \\sim
C01W \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim
C024 \\sim C025 \\sim C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim
C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim
C02I \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim C02N \\sim C02O \\sim
C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim C02V \\sim
C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim C031 \\sim C032 \\sim
C033 \\sim C034 \\sim C035 \\sim C036 \\sim C037 \\sim C038 \\sim C039 \\sim
C03A \\sim C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim C03G \\sim
C03H \\sim C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim C03N \\sim
C03O \\sim C03P: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F9 \\sim F18 \\sim F27 \\sim F8 \\sim F23 \\sim F37: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C00J) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01Y) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq,
Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F37) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Sb1(0.5) F9(0.5) F18(0.5) F27(0.5) F8(0.5) F23(0.5) F37(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C011(H011), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C02T(H5), C03I(H03W), C03L(H03Y),
 C03G(H03U), C027(H027), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C026(H026), C02A(H02J), C02C(H02N),
 C02E(H02R), C02F(H02S), C02G(H02T), C02H(H02U), C02I(H02V), C02J(H02W),
 C02L(H02X), C02M(H02Y), C02N(H02Z), C02O(H02), C02P(H1), C02Q(H2), C02R(H3),
 C02S(H4), C02U(H6), C02V(H7), C02W(H8), C031(H031), C032(H032), C033(H033),
 C034(H034), C035(H035), C037(H037), C03A(H03G), C03B(H03H), C03H(H03V),
 C03K(H03X)
5.b Fitted hexagon refined as free rotating group:
 C01M(C02T,C03I,C03L,C03G,C027)
5.c Idealised Me refined as rotating group:
 C024(H02A,H02B,H02C), C025(H02D,H02E,H02F), C028(H02G,H02H,H02I), C02B(H02K,
 H02L,H02M), C02D(H02O,H02P,H02Q), C02X(H9,H,HA), C02Y(H10,HB,HC), C02Z(H11,HD,
 HE), C036(H03A,H03B,H03C), C038(H03D,H03E,H03F), C03C(H03I,H03J,H03K),
 C03D(H03L,H03M,H03N), C03E(H03O,H03P,H03Q), C03F(H03R,H03S,H03T), C03M(H03Z,HF,
 HG), C03N(H03,HH,HI), C03O(H12,HJ,HK), C03P(H13,HL,HM)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              36416
_shelx_fab_checksum              34419
_olex2_submission_special_instructions 'No special instructions were received'