A new silver–thiolate nanocluster synthesized utilizing pure-inorganic polyoxoniobate as a starting template and its variable-temperature fluorescence properties
Zeng, Li; Lin, Ya-Ting; Hong, Li-Hao; Sun, Yan-Qiong; Xie, Jianping; Zheng, Shou-Tian; Li, Xin-Xiong; CrystEngComm 27 (2025) 2883–2887; doi:10.1039/D5CE00195A

data_7250179
_publ_section_title
;
 A new silver--thiolate nanocluster synthesized utilizing pure-inorganic
 polyoxoniobate as a starting template and its variable-temperature
 fluorescence properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2883
_journal_page_last               2887
_journal_paper_doi               10.1039/D5CE00195A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C84 H200 Ag40 Nb6 O19 S32'
_chemical_formula_sum            'C84 H200 Ag40 Nb6 O19 S32'
_chemical_formula_weight         7412.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2ltxs4
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.471(4)
_cell_length_b                   26.107(4)
_cell_length_c                   26.205(4)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.92
_cell_volume                     17426(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         1.599
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.177
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.7415.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_description       block
_exptl_crystal_F_000             13952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.006
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         15509
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0283P)^2^+154.3835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13829
_reflns_number_total             15509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00195a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7250179.cif.'
_cod_original_cell_volume        17425(5)
_cod_database_code               7250179
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.626
_shelx_estimated_absorpt_t_min   0.424
_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
 S5-C41
 1.8 with sigma of 0.01
 S2-C23
 1.8 with sigma of 0.01
 S6-C16
 1.8 with sigma of 0.01
 S9-C8
 1.8 with sigma of 0.01
 C11-S8
 1.8 with sigma of 0.01
 S10-C5
 1.8 with sigma of 0.01
 S11-C2
 1.8 with sigma of 0.01
 S12-C14
 1.8 with sigma of 0.01
 S14-C38
 1.8 with sigma of 0.01
 S15-C31
 1.8 with sigma of 0.01
 S16-C35
 1.8 with sigma of 0.01
 S3-C26
 1.8 with sigma of 0.01
 S1-C28
 1.8 with sigma of 0.01
 S7-C19
 1.8 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
 C3-C2
 1.5 with sigma of 0.01
 C5-C6
 1.5 with sigma of 0.01
 C4-C5
 1.5 with sigma of 0.01
 C16-C18
 1.5 with sigma of 0.01
 C16-C17
 1.5 with sigma of 0.01
 C11-C10
 1.5 with sigma of 0.01
 C11-C12
 1.5 with sigma of 0.01
 C14-C13
 1.5 with sigma of 0.01
 C15-C14
 1.5 with sigma of 0.01
 C19-C20
 1.5 with sigma of 0.01
 C21-C19
 1.5 with sigma of 0.01
 C38-C39
 1.5 with sigma of 0.01
 C37-C38
 1.5 with sigma of 0.01
 C31-C32
 1.5 with sigma of 0.01
 C33-C31
 1.5 with sigma of 0.01
 C27-C26
 1.5 with sigma of 0.01
 C25-C26
 1.5 with sigma of 0.01
 C35-C36
 1.5 with sigma of 0.01
 C35-C34
 1.5 with sigma of 0.01
 C28-C29
 1.5 with sigma of 0.01
 C30-C28
 1.5 with sigma of 0.01
 C23-C24
 1.5 with sigma of 0.01
 C23-C22
 1.5 with sigma of 0.01
 C41-C42
 1.5 with sigma of 0.01
 C41-C40
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C28 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C30 \\sim C28 \\sim C29 \\sim C18 \\sim C16 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C11(H11), C38(H38), C14(H14), C5(H5), C26(H26), C35(H35), C41(H41), C19(H19),
 C16(H16), C23(H23), C2(H2), C31(H31), C8(H8)
4.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C39(H39a,H39b,H39c), C9(H9a,H9b,H9c), C4(H4a,H4b,H4c),
 C42(H42a,H42b,H42c), C27(H27a,H27b,H27c), C37(H37a,H37b,H37c), C40(H40a,H40b,
 H40c), C15(H15a,H15b,H15c), C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C24(H24a,
 H24b,H24c), C25(H25a,H25b,H25c), C22(H22a,H22b,H22c), C20(H20a,H20b,H20c),
 C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C12(H12a,H12b,H12c), C21(H21a,H21b,
 H21c), C33(H33a,H33b,H33c), C17(H17a,H17b,H17c), C34(H34a,H34b,H34c), C36(H36a,
 H36b,H36c), C3(H3a,H3b,H3c), C1(H1a,H1b,H1c), C30(H30a,H30b,H30c), C29(H29a,
 H29b,H29c), C32(H32a,H32b,H32c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11005
_shelx_fab_checksum              50213
_olex2_submission_special_instructions 'No special instructions were received'