Synthesis and characterization of novel copper(ii) complexes as potential drug candidates against SARS-CoV-2 main protease
Kumar, Sunil; Choudhary, Mukesh; New Journal of Chemistry 46 (2022) 4911–4926; doi:10.1039/D2NJ00283C

data_7061315
_publ_section_title
;
 Synthesis and characterization of novel copper(ii) complexes as potential
 drug candidates against SARS-CoV-2 main protease
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4911
_journal_page_last               4926
_journal_paper_doi               10.1039/D2NJ00283C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C21 H15 Cl4 Cu N O3'
_chemical_formula_sum            'C21 H15 Cl4 Cu N O3'
_chemical_formula_weight         534.68
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-06 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
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_computing_data_collection       'APEX3 (Bruker, 2016)'
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'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -22
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.00147(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+4.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                3750
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061315--7061316.cif.'
_cod_original_cell_volume        4382(3)
_cod_database_code               7061315
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.581
_shelx_res_checksum              54650