Chiral Heterometallic Ag₄Cu₄ Nanocluster: Environment-Sensitive Phosphorescence and Efficient Electrocatalytic Nitrate Reduction to Ammonia
Ou, Jiafan; Yang, Huayan; Nong, Yan; Zhang, Zhixun; Yang, Hualing; Yu, Xiangyong; Dalton Transactions  (2026) –; doi:10.1039/D6DT00633G

data_7720870
_publ_section_title
;
 A chiral heterometallic Ag<sub>4</sub>Cu<sub>4</sub> nanocluster:
 environment-sensitive phosphorescence and efficient electrocatalytic
 nitrate reduction to ammonia.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6682
_journal_page_last               6686
_journal_paper_doi               10.1039/d6dt00633g
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C104 H72 Ag4 Cu4 N16 S8'
_chemical_formula_sum            'C104 H72 Ag4 Cu4 N16 S8'
_chemical_formula_weight         2488.022
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_Int_Tables_number      114
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1574(5)
_cell_length_b                   17.1574(5)
_cell_length_c                   19.4626(8)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.320
_cell_measurement_theta_min      3.434
_cell_volume                     5729.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25757
_diffrn_reflns_point_group_measured_fraction_full 0.9913
_diffrn_reflns_point_group_measured_fraction_max 0.9892
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         3.43
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.912
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1196 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.5715.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             2477.802
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.9194
_refine_diff_density_min         -0.6679
_refine_diff_density_rms         0.1181
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_d_res_high            0.8294
_refine_ls_d_res_low             12.8703
_refine_ls_goodness_of_fit_ref   1.0283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0283
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+6.1682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.979
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                4321
_reflns_number_total             5218
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6dt00633g2.cif
_cod_data_source_block           cu_250905_ojf_0m
_cod_depositor_comments          'Adding full bibliography for 7720870.cif.'
_cod_original_sg_symbol_Hall     ' P -4 2n'
_cod_database_code               7720870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C013(H013)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'