Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with <i>N</i>-phenylanthranilic acid ligands
Mbani O., Armel L.; Bonnand, Evan F.; Paboudam, Awawou G.; Brannon, Jacob P.; Gardner-Ricossa, Kevyn D.; Stieber, S. Chantal E.; Agwara, Moise O.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S205322962200239X

data_2022581
_publ_section_title
;
 Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a
 trinuclear zinc complex with <i>N</i>-phenylanthranilic acid ligands
;
_journal_coeditor_code           DV3015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962200239X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Zn3 (C13 H10 N O2)6 (H2 O)2]'
_chemical_formula_moiety         'C78 H64 N6 O14 Zn3'
_chemical_formula_sum            'C78 H64 N6 O14 Zn3'
_chemical_formula_weight         1505.46
_chemical_name_systematic
;
Hexakis(\m~2~-2-anilinobenzoato)diaquatrizinc(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                111.703(2)
_cell_angle_beta                 108.028(2)
_cell_angle_gamma                93.125(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0968(5)
_cell_length_b                   12.8319(6)
_cell_length_c                   13.3134(6)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.94
_cell_measurement_theta_min      2.52
_cell_volume                     1643.97(14)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEXII area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Venture D8'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0319P)^2^+1.3520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                8556
_reflns_number_total             10025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dv3015sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1643.97(13)
_cod_database_code               2022581
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              49457
_shelx_res_checksum              87294
_cod_database_fobs_code 2022581