Structure, Antimicrobial Activity, Hirshfeld Analysis, and Docking Studies of Three Silver(I) Complexes-Based Pyridine Ligands
Badr, Ahmed M. A.; Barakat, Assem; Albering, Jörg H.; Sharaf, Mona M.; Ul-Haq, Zaheer; Soliman, Saied M.; Applied Sciences 10 (2020) 4853–; doi:10.3390/app10144853

data_1558796
_publ_section_title
;
 Structure, Antimicrobial Activity, Hirshfeld Analysis, and Docking
 Studies of Three Silver(I) Complexes-Based Pyridine Ligands
;
_journal_issue                   14
_journal_name_full               'Applied Sciences'
_journal_page_first              4853
_journal_paper_doi               10.3390/app10144853
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C10 H10 Ag N3 O5'
_chemical_formula_sum            'C10 H10 Ag N3 O5'
_chemical_formula_weight         360.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-16 # Formatted by publCIF
;
_cell_angle_alpha                70.3640(10)
_cell_angle_beta                 76.3080(10)
_cell_angle_gamma                61.1280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1664(4)
_cell_length_b                   8.4103(4)
_cell_length_c                   10.4848(5)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.7425
_cell_measurement_theta_min      2.86
_cell_volume                     591.51(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13193
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      3.986
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.3008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                3386
_reflns_number_total             3458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-1062880.cif
_cod_data_source_block           p-1
_cod_database_code               1558796