A Cu(II) MOF with laccase-like activity for colorimetric detection of 2,4-dichlorophenol and <i>p</i>-nitrophenol.
Wang, Baoru; Liu, Peng; Hu, Yixiao; Zhao, Haili; Zheng, Liyan; Cao, Qiue; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2309–2316; doi:10.1039/d2dt03268f

data_7712101
_publ_section_title
;
 A Cu(II) MOF with laccase-like activity for colorimetric detection of
 2,4-dichlorophenol and <i>p</i>-nitrophenol.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2309
_journal_page_last               2316
_journal_paper_doi               10.1039/d2dt03268f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C11 H13 Cu N O7 S'
_chemical_formula_weight         366.82
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_cell_measurement_theta_max      23.014
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0581
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
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_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1009
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_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^)+(0.1421P)^2^+108.8061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1839
_reflns_number_total             2428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03268f3.cif
_cod_data_source_block           20211125wang_wwwz1855_zcs_0m
_cod_depositor_comments          'Adding full bibliography for 7712101.cif.'
_cod_original_cell_volume        8576(7)
_cod_database_code               7712101
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11448
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