Reticular construction of a two-dimensional Ag<sub>12</sub> cluster-assembled material for rapid and selective luminescent sensing of antibiotics in aqueous media.
Irie, Tsukasa; Sasaki, Kohki; Nozaki, Mika; Kawawaki, Tokuhisa; Takahashi, Shuntaro; Das, Saikat; Negishi, Yuichi; Nanoscale 17 (2025) 25495–25504; doi:10.1039/d5nr03351a

data_1576021
_publ_section_title
;
 Reticular construction of a two-dimensional Ag<sub>12</sub>
 cluster-assembled material for rapid and selective luminescent sensing of
 antibiotics in aqueous media.
;
_journal_issue                   44
_journal_name_full               Nanoscale
_journal_page_first              25495
_journal_page_last               25504
_journal_paper_doi               10.1039/d5nr03351a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety
'C2.526 H3.474 Ag0.632 F0.947 N0.421 O0.842 S0.421, 0.105[CHCl3]'
_chemical_formula_sum
'C2.64 H3.58 Ag0.63 Cl0.32 F0.95 N0.42 O0.84 S0.42'
_chemical_formula_weight         165.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            38
_cell_length_a                   10.6239(4)
_cell_length_b                   15.4931(6)
_cell_length_c                   28.1103(12)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.20
_cell_volume                     4550.4(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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53769
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.949
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.8500.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3020
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0669P)^2^+15.0390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6977
_reflns_number_total             9257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr03351a2.cif
_cod_data_source_block           TUS8
_cod_depositor_comments          'Adding full bibliography for 1576021.cif.'
_cod_database_code               1576021
_shelx_shelxl_version_number     2019/3
_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.a Aromatic/amide H refined with riding coordinates:
 C017(H017), C01C(H01S), C01D(H01T), C01E(H01U), C01G(H01V), C01K(H01Z)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C011(H01A,H01B,H01C), C015(H01D,
 H01E,H01F), C016(H01G,H01H,H01I), C019(H01J,H01K,H01L), C01A(H01M,H01N,H01O),
 C01B(H01P,H01Q,H01R), C01I(H01W,H01X,H01Y)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              36568
_shelx_fab_checksum              74315
_olex2_submission_special_instructions 'No special instructions were received'