Rational design of ZnO@ZIF-8 nanoarrays for improved electrochemical detection of H2O2
Mei, Houshan; Xie, Jiayue; Li, Zishuo; Lou, Chengming; Lei, Guanglu; Liu, Xianghong; Zhang, Jun; CrystEngComm  (2022) –; doi:10.1039/D1CE01704G

data_7244351
_publ_section_title
;
 Rational design of ZnO@ZIF-8 nanoarrays for improved electrochemical
 detection of H2O2
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01704G
_journal_year                    2022
_chemical_formula_moiety         'C42 H28 N5 O6 Zn'
_chemical_formula_sum            'C42 H28 N5 O6 Zn'
_chemical_formula_weight         764.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc29d8xx
_audit_creation_date             2022-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9814(9)
_cell_length_b                   5.7781(3)
_cell_length_c                   20.4176(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.156
_cell_measurement_theta_min      2.587
_cell_volume                     1760.29(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.270
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9134.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0739
_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^)+(0.1076P)^2^+3.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3084
_reflns_number_total             4064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01704g1.cif
_cod_data_source_block           CP4
_cod_original_cell_volume        1760.29(15)
_cod_database_code               7244351
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17A-C13 = C17A-C16A = N2A-C16A = N2A-C15A = C15A-C14A = C14A-C13
 1.39 with sigma of 0.002
 C17A-N2A
 2.408 with sigma of 0.002
 C17A-N2A \\sim N2A-C14A \\sim C16A-C13 \\sim C13-C15A
 with sigma of 0.02
 C17A-C12 \\sim C12-C14A
 with sigma of 0.02
 C17-C12 \\sim C12-C14
 with sigma of 0.02
3. Restrained planarity
 C13, C14A, C15A, N2A, C16A, C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2 \\sim C16 \\sim C17 \\sim C14A \\sim
C15A \\sim N2A \\sim C16A \\sim C17A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(N2)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=FVAR(1)
 Fixed Sof: O2B(0.5) N3(0.5) O3(0.5) O4(0.5) O2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A)
6.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,N2,C16,C17)
;
_shelx_res_checksum              65166
_shelx_hkl_checksum              49362
_olex2_submission_special_instructions 'No special instructions were received'