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_1558795
_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         'C15 H15 Ag3 N6 O12'
_chemical_formula_sum            'C15 H15 Ag3 N6 O12'
_chemical_formula_weight         794.94
_chemical_name_common            '2-Hydroxy-Pyridine-silver nitrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 96.921(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2255(14)
_cell_length_b                   19.615(5)
_cell_length_c                   20.516(6)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3535
_cell_measurement_theta_min      2.9999
_cell_volume                     2087.5(10)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45621
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.6616
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00059(4)
_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   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+16.5297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2372
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-1062879.cif
_cod_data_source_block           ja2009_147_0m
_cod_original_cell_volume        2087.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558795