Reticular Assembly of 1D and 2D Cu 10 Cluster-Assembled Materials as Recyclable Luminescent Probe for Highly Sensitive Creatinine Detection
Irie, Tsukasa; Nakatani, Riki; K. S., Sreelakshmi; Sasaki, Kohki; Nozaki, Mika; Kondo, Ayumu; Kawawaki, Tokuhisa; Das, Saikat; Negishi, Yuichi; Nanoscale  (2026) –; doi:10.1039/D5NR05249A

data_1576837
_publ_section_title
;
 Reticular assembly of 1D and 2D Cu<sub>10</sub> cluster-assembled
 materials as a recyclable luminescent probe for highly sensitive
 creatinine detection.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              7789
_journal_page_last               7801
_journal_paper_doi               10.1039/d5nr05249a
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C30 H37 Cu5 F6 N2 O4 S4, 0.13[C4H9NO]'
_chemical_formula_sum            'C30.52 H38.17 Cu5 F6 N2.13 O4.13 S4'
_chemical_formula_weight         1060.88
_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
_audit_creation_date             2026-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-03-05 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.157(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1620(5)
_cell_length_b                   12.3712(6)
_cell_length_c                   23.7398(9)
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    90
_cell_measurement_theta_max      68.5370
_cell_measurement_theta_min      3.1570
_cell_volume                     4106.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_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      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     26.00  51.00   0.50    6.00    --    0.00  29.00 -43.00   50
  2  \w    -91.00  39.00   0.50    6.00    --    0.00 -29.00 155.00  260
  3  \w    -31.00   2.00   0.50   23.98    --   54.83 -29.00 155.00   66
  4  \w    -19.00 131.00   0.50   23.98    --   54.83  29.00 -43.00  300
  5  \w   -111.00 -48.00   0.50   23.98    -- -104.00 -29.00 155.00  126
  6  \w     22.00 178.00   0.50   23.98    --  109.67  29.00 -43.00  312
  7  \w    -65.00  11.00   0.50   23.98    --  -54.83  61.00 120.00  152
  8  \w     82.00 130.00   0.50   23.98    --   54.83 125.00-180.00   96
  9  \w     87.00 134.00   0.50   23.98    --   54.83 125.00 150.00   94
 10  \w    -72.00 -25.00   0.50   23.98    -- -104.00 111.00 -30.00   94
 11  \w   -106.00 -79.00   0.50   23.98    -- -104.00 111.00 -30.00   54
 12  \w     94.00 178.00   0.50   23.98    --  109.67 111.00-180.00  168
 13  \w     20.00  48.00   0.50   23.98    --  109.67 -37.00 -60.00   56
 14  \w     21.00  47.00   0.50   23.98    --  109.67 -37.00   0.00   52
 15  \w     82.00 107.00   0.50   23.98    --  109.67 -77.00 -30.00   50
 16  \w     16.00  70.00   0.50   23.98    --  109.67 -77.00 -30.00  108
 17  \w     29.00  75.00   0.50   23.98    --  109.67 -63.00-120.00   92
 18  \w     19.00 107.00   0.50   23.98    --  109.67 -77.00  90.00  176
 19  \w     25.00  79.00   0.50   23.98    --  109.67 -63.00 -90.00  108
 20  \w     25.00  61.00   0.50   23.98    --  109.67 -50.00 150.00   72
 21  \w     23.00  48.00   0.50   23.98    --  109.67 -37.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1062842000
_diffrn_orient_matrix_UB_12      0.0247844000
_diffrn_orient_matrix_UB_13      -0.0011909000
_diffrn_orient_matrix_UB_21      -0.0255049000
_diffrn_orient_matrix_UB_22      0.0385105000
_diffrn_orient_matrix_UB_23      -0.0623033000
_diffrn_orient_matrix_UB_31      -0.0143845000
_diffrn_orient_matrix_UB_32      0.1157104000
_diffrn_orient_matrix_UB_33      0.0209793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17028
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.161
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             2129
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.000
_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^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2928
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05249a2.cif
_cod_data_source_block           240416_js_ccam4_tit_auto
_cod_depositor_comments
'Adding full bibliography for 1576836--1576837.cif.'
_cod_database_code               1576837
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.691
_diffrn_oxdiff_digest_hkl
;
02ccd3a3866a92158892f6e222f350b43184ff
;
_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
 F3-F1 = F1-F2 = F2-F3
 2.5 with sigma of 0.02
 C3-C4
 1.53 with sigma of 0.03
 C5-C8 = C5-C6 = C5-C7 = C12-C10 = C12-C11 = C12-C9 = C14-C16 = C15-C16 = C13-
 C16
 1.53 with sigma of 0.03
 C2-C1
 1.5 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.02
 F1-C1 = F2-C1 = F3-C1 = F4-C3 = F6-C3 = F5-C3
 1.32 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.03
3. Rigid bond restraints
 C13, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim O00G \\sim O015 \\sim C4 \\sim O00C \\sim C3 \\sim O00A:
within 1.5A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.5A
C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C30(H30), C27(H27),
 C28(H28), C23(H23), C24(H24)
5.b Fitted hexagon refined as free rotating group:
 N1(C17,C18,C19,C20,C21), N2(C29,C30,C26,C27,C28)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 24 electrons were 
found in a volume of 420\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[H2O] per formula unit 
which account for 24 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              55188
_shelx_fab_checksum              77825
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.673
_oxdiff_exptl_absorpt_empirical_full_min 0.693