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_1576836
_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         'C32 H39 Cu5 F6 N2 O8 S3, 0.75[CH2Cl2]'
_chemical_formula_sum            'C32.75 H40.5 Cl1.5 Cu5 F6 N2 O8 S3'
_chemical_formula_weight         1171.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-25 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.7110(10)
_cell_angle_beta                 103.7890(10)
_cell_angle_gamma                105.7790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8657(4)
_cell_length_b                   13.8123(5)
_cell_length_c                   16.9216(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.68
_cell_volume                     2542.46(16)
_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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.940
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.527
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0887 before and 0.0455 after correction. 
The Ratio of minimum to maximum transmission is 0.6921. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0949P)^2^+9.7619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10053
_reflns_number_total             10998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05249a2.cif
_cod_data_source_block           240426_rt_cu39_90k_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576836--1576837.cif.'
_cod_original_formula_sum        'C32.75 H40.50 Cl1.50 Cu5 F6 N2 O8 S3'
_cod_database_code               1576836
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.722
_shelx_estimated_absorpt_t_min   0.722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6A-C32A = F6-C32 = F5A-C32A = F5-C32 = F4A-C32A = F4-C32
 1.32 with sigma of 0.01
 F2-C1 = F3-C1 = F1-C1
 1.32 with sigma of 0.01
 F4-F6 \\sim F4-F5 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.03
 O8-C31 \\sim O8A-C31
 with sigma of 0.01
 C32A-C31 \\sim C32-C31
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32)
Uanis(O8) = Uanis(O8A)
Uanis(F6A) = Uanis(F6)
4. Rigid body (RIGU) restrains
 F4, F5, F6, C32, F4A, F6A, F5A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4A)=Sof(F6A)=Sof(F5A)=Sof(C32A)=Sof(O8A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(O8)=Sof(C32)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              35912
_shelx_fab_checksum              86235
_olex2_submission_special_instructions 'No special instructions were received'