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_7063193
_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_moiety         'C38 H30 N8 O2 Zn'
_chemical_formula_sum            'C38 H30 N8 O2 Zn'
_chemical_formula_weight         696.07
_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
;
2023-10-05 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.832(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1706(7)
_cell_length_b                   16.9294(8)
_cell_length_c                   17.7601(10)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.67
_cell_volume                     3318.8(3)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            141909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+2.5675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8970
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04714h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063192--7063193.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063193
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              31849