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_7061558
_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         'C52 H30 Cu3 N6 O13, 3.2[H2O]'
_chemical_formula_sum            'C52 H30 Cu3 N6 O13'
_chemical_formula_weight         1137.44
_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                82.3850(10)
_cell_angle_beta                 85.1590(10)
_cell_angle_gamma                70.8160(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2608(3)
_cell_length_b                   10.6337(4)
_cell_length_c                   13.1879(5)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.33
_cell_volume                     1214.60(8)
_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  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0706
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55416
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    1.375
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             575
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.503
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0375P)^2^+1.3942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4711
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01981g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7061557--7061559.cif.'
_cod_original_cell_volume        1214.61(8)
_cod_database_code               7061558
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cu2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
5.a Rotating group:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C8(H8), C24(H24), C11(H11), C12(H12), C25(H25),
 C15(H15), C20(H20), C21(H21), C17(H17), C26(H26), C16(H16)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 32 electrons were 
found in a volume of 180\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.2[H2O] per Asymmetric Unit 
which account for 32 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88610
_shelx_fab_checksum              4107
_olex2_submission_special_instructions 'No special instructions were received'