A novel turn-on fluorogenic aldehyde-appended salamo-like copper(ii) complex probe for the simultaneous detection of S2O32− and GSH
Deng, Yun-Hu; Li, Ruo-Yu; Zhang, Jin-Qiang; Wang, Yue-Fei; Li, Jian-Ting; Guo, Wen-Ting; Dong, Wei-Kui; New Journal of Chemistry 45 (2021) 8597–8607; doi:10.1039/D1NJ01445E

data_7060557
_publ_section_title
;
 A novel turn-on fluorogenic aldehyde-appended salamo-like copper(ii)
 complex probe for the simultaneous detection of S2O32&#x2212; and GSH
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8597
_journal_page_last               8607
_journal_paper_doi               10.1039/D1NJ01445E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C44 H36 Cu4 N4 O16, 2(H2 O), C H4 O'
_chemical_formula_sum            'C45 H44 Cu4 N4 O19'
_chemical_formula_weight         1199.00
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1223(3)
_cell_length_b                   19.1223(3)
_cell_length_c                   12.5887(3)
_cell_measurement_reflns_used    9509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.67
_cell_volume                     4603.21(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.753
_diffrn_reflns_theta_min         2.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0777P)^2^+7.9700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4201
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01445e2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7060557.cif.'
_cod_original_cell_volume        4603.21(18)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7060557
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.713
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-C23
 1.45 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 C22-H8
 1.914227 with sigma of 0.02
 Cu1-H8
 2.839735 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C23: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O10(0.5) H10(0.5) C23(0.5) H23a(0.5) H23b(0.5) H23c(0.5)
5.a Riding coordinates:
 O9(H9a,H9b)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C13(H13a,H13b)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C12(H12), C8(H8a), C5(H5), C7(H7), C6(H6), C20(H20),
 C11(H11), C19(H19)
5.d Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c)
5.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_shelx_res_checksum              20186
_olex2_submission_special_instructions 'No special instructions were received'