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_7061557
_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
'C59 H41 Cu6 N5 O30, 2(H2 O), 4[C3H7NO], 3.4[H2O]'
_chemical_formula_sum            'C59 H45 Cu6 N5 O32'
_chemical_formula_weight         1717.24
_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   mixed
_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                72.135(7)
_cell_angle_beta                 80.514(7)
_cell_angle_gamma                89.314(9)
_cell_formula_units_Z            1
_cell_length_a                   8.4291(15)
_cell_length_b                   16.414(3)
_cell_length_c                   16.973(3)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.45
_cell_volume                     2202.6(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.1042
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10177
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+6.8755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7846
_reflns_number_total             10177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01981g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7061557--7061559.cif.'
_cod_original_cell_volume        2202.7(7)
_cod_database_code               7061557
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.522
_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, All O(H,H) groups
2. Restrained distances
 N3-C14 \\sim N3-C17 \\sim N3-C1A
 with sigma of 0.02
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
4. Rigid body (RIGU) restrains
 C14, O16, C1A, N3, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O16(0.5) N3(0.5) C14(0.5) H14(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O17(0.5) H17D(0.5) H17E(0.5)
6.a Free rotating group:
 O15(H15A,H15B)
6.b Rotating group:
 O6(H6A,H6B), O3(H3A,H3B), O17(H17D,H17E)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C22(H22), C13(H13), C11(H11), C24(H24), C26(H26), C21(H21),
 C8(H8), C4(H4), C25(H25), C3(H3), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 725\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 1.7[H2O] per Asymmetric Unit 
which account for 194 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              85595
_shelx_fab_checksum              87272
_olex2_submission_special_instructions 'No special instructions were received'