Precision Ladder-Structured Silver Cluster Assembly Bridged by Tetrazine Linkers for Highly Sensitive and Selective Luminescence Recognition of Amino Acids
Irie, Tsukasa; Nakatani, Riki; K. S., Sreelakshmi; Kondo, Ayumu; Kawawaki, Tokuhisa; Takahashi, Shuntaro; Das, Saikat; Negishi, Yuichi; Nanoscale  (2026) –; doi:10.1039/D6NR00302H

data_1576945
_publ_section_title
;
 Precision ladder-structured silver cluster assembly bridged by tetrazine
 linkers for highly sensitive and selective luminescence recognition of
 amino acids.
;
_journal_issue                   16
_journal_name_full               Nanoscale
_journal_page_first              8789
_journal_page_last               8800
_journal_paper_doi               10.1039/d6nr00302h
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C58 H98 Ag13 F9 N6 O6 S10, 2(C2 H3 N)'
_chemical_formula_sum            'C62 H104 Ag13 F9 N8 O6 S10'
_chemical_formula_weight         2951.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-18
_audit_creation_method
; 
Olex2 1.5 
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) 
;
_audit_update_record
;
2026-01-16 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.569(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.536(2)
_cell_length_b                   20.071(2)
_cell_length_c                   26.605(3)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.38
_cell_volume                     9139.6(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0840
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20652
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.862
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1295 before and 0.0643 after correction. 
The Ratio of minimum to maximum transmission is 0.6295. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4650
_reflns_number_total             7485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nr00302h2.cif
_cod_data_source_block           231018_sf_tus9_purple_90k_0m_a
_cod_depositor_comments          'Adding full bibliography for 1576945.cif.'
_cod_original_cell_volume        9139.2(17)
_cod_database_code               1576945
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.584
_shelx_estimated_absorpt_t_min   0.532
_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 
 F1-C31 = F13-C31 = F00M-C31 
 1.33 with sigma of 0.02 
 F01K-F01E = F01E-F00E 
 2 with sigma of 0.02 
 F01K-F00E 
 2 with sigma of 0.02 
 F01K-C29 = F01E-C29 = F00E-C29 
 1.33 with sigma of 0.02 
 F00E-C29 \\sim F00F-C28 
 with sigma of 0.02 
 C27-C29 \\sim C27-C28 
 with sigma of 0.02 
 F01E-C29 \\sim F01F-C28 
 with sigma of 0.02 
 C29-F01K \\sim C28-F01L 
 with sigma of 0.02 
 F00E-C27 \\sim F00F-C27 
 with sigma of 0.04 
 F00E-F01E \\sim F00F-F01F 
 with sigma of 0.04 
 F00E-F01K \\sim F00F-F01L 
 with sigma of 0.04 
 C27-F01E \\sim C27-F01F 
 with sigma of 0.04 
 C27-F01K \\sim C27-F01L 
 with sigma of 0.04 
 F01E-F01K \\sim F01F-F01L 
 with sigma of 0.04 
3. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
4. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
5. Others 
 Sof(F00F)=Sof(F01F)=Sof(F01L)=Sof(C28)=1-FVAR(1) 
 Sof(F00E)=Sof(F01E)=Sof(F01K)=Sof(C29)=FVAR(1) 
 Fixed Sof: F00M(0.5) F1(0.5) F13(0.5) C31(0.5) 
6.a Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6) 
6.b Idealised Me refined as rotating group: 
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), 
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B, 
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A, 
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), 
 C33(H33B,H33A,H33C) 
;
_shelx_res_checksum              34003
_olex2_submission_special_instructions 'No special instructions were received'