Synthesis of Zn(ii) coordination complexes, their molecular design and docking with SARS-CoV-2 RBD protein and Omicron spike protein
Singh, Simranjeet; Choudhary, Mukesh; New Journal of Chemistry 48 (2024) 9287–9313; doi:10.1039/D3NJ04714H

data_7063192
_publ_section_title
;
 Synthesis of Zn(ii) coordination complexes, their molecular design and
 docking with SARS-CoV-2 RBD protein and Omicron spike protein
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9287
_journal_page_last               9313
_journal_paper_doi               10.1039/D3NJ04714H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C21 H23 Cl N6 O5 Zn'
_chemical_formula_weight         540.27
_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
;
2024-03-19 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.463(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6526(10)
_cell_length_b                   22.902(3)
_cell_length_c                   13.4603(17)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      3.82
_cell_volume                     2348.3(5)
_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      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.727
_diffrn_reflns_theta_min         3.822
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6159
_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    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00064(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0454P)^2^+2.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3665
_reflns_number_total             4242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04714h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063192--7063193.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063192
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              59927