Design and synthesis of copper(ii) and nickel(ii) complexes as potential inhibitors against SARS-CoV-2 viral RNA binding protein and Omicron RBD protein
Ahmad, Reyaz; Choudhary, Mukesh; New Journal of Chemistry 48 (2024) 15053–15076; doi:10.1039/D4NJ02753A

data_7063406
_publ_section_title
;
 Design and synthesis of copper(ii) and nickel(ii) complexes as potential
 inhibitors against SARS-CoV-2 viral RNA binding protein and Omicron RBD
 protein
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15053
_journal_page_last               15076
_journal_paper_doi               10.1039/D4NJ02753A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Cu N6 O2 S2'
_chemical_formula_sum            'C28 H28 Cu N6 O2 S2'
_chemical_formula_weight         608.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.778(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.619(3)
_cell_length_b                   13.029(3)
_cell_length_c                   14.861(4)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.68
_cell_volume                     2612.7(11)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2233
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31863
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4145
_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_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2952
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02753a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063406--7063407.cif.'
_cod_database_code               7063406
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.808
_olex2_refinement_description
;
1. Restrained distances
 N3-H3N = N6-H6N
 0.88 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C15(H15),
 C17(H17), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
;
_shelx_res_checksum              44226
_shelx_hkl_checksum              13335