A series of novel Cu-based MOFs: syntheses, structural diversity, catalytic properties and mimic peroxidase activity for colorimetric detection of H2O2
Chai, Juan; Yuan, Luohao; Wang, Shiwei; Li, Tong; Wu, Mingxue; Huang, Zhiwei; Yin, Hongfeng; New Journal of Chemistry 46 (2022) 12372–12380; doi:10.1039/D2NJ01981G

data_7061559
_publ_section_title
;
 A series of novel Cu-based MOFs: syntheses, structural diversity,
 catalytic properties and mimic peroxidase activity for colorimetric
 detection of H2O2
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12372
_journal_page_last               12380
_journal_paper_doi               10.1039/D2NJ01981G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C56 H40.484 Cu8 N5 O37.242, 0.758(H2 O), 4.2[C3H7NO]'
_chemical_formula_sum            'C56 H42 Cu8 N5 O38'
_chemical_formula_weight         1901.334
_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'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-05-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.775(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4616(7)
_cell_length_b                   23.3296(6)
_cell_length_c                   14.1872(4)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      68.554
_cell_measurement_theta_min      2.53
_cell_volume                     8747.0(4)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX3 (Bruker AXS LLC, 2020)'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289.0
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46824
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.55
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7080.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             3745.298
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.8180
_refine_diff_density_min         -0.6413
_refine_diff_density_rms         0.1177
_refine_ls_d_res_high            0.8282
_refine_ls_d_res_low             17.4897
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.0007
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+25.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -33
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7344
_reflns_number_total             8018
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj01981g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7061557--7061559.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061559
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2Sa,H2Sb} of O2S, {H1Sa,H1Sb} of O1S, {H1Sc,H1Sd} of O1SA
 At 1.5 times of:
  All O(H) groups, {H4a,H4b} of O4, {H7Aa,H7Ab} of O7A, {H7a,H7b} of O7
2. Restrained distances
 H1Sc-H1Sd
 1.43 with sigma of 0.01
 O1SA-H1Sc = O1SA-H1Sd
 0.85 with sigma of 0.001
 H7Aa-H7Ab
 1.43 with sigma of 0.01
 O7A-H7Aa = O7A-H7Ab
 0.85 with sigma of 0.001
3. 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
Uanis(O1S) = Uanis(O1SA)
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(O7A)=Sof(H7Aa)=Sof(H7Ab)=1-FVAR(1)
 Sof(O7)=Sof(H7a)=Sof(H7b)=FVAR(1)
 Sof(O1SA)=Sof(H1Sc)=Sof(H1Sd)=1-FVAR(2)
 Sof(O1S)=Sof(H1Sa)=Sof(H1Sb)=FVAR(2)
 Fixed Sof: O2S(0.5) H2Sa(0.5) H2Sb(0.5)
5.a Riding coordinates:
 O2S(H2Sa,H2Sb), O1S(H1Sa,H1Sb), O7A(H7Aa,H7Ab)
5.b Rotating group:
 O4(H4a,H4b), O7(H7a,H7b)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C17(H17), C18(H18), C19(H19),
 C22(H22), C25(H25), C26(H26), C30(H30)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 682 electrons were 
found in a volume of 2304\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4.2[C3H7NO] per Asymmetric Unit 
which account for 672 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'