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_1558797
_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         'C12 H10 Ag N3 O5'
_chemical_formula_sum            'C12 H10 Ag N3 O5'
_chemical_formula_weight         384.10
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 91.727(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.4930(18)
_cell_length_b                   7.8119(7)
_cell_length_c                   3.6817(3)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6585
_cell_measurement_theta_min      2.7585
_cell_volume                     646.63(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2025
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                1168
_reflns_number_total             1168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-1062878.cif
_cod_data_source_block           ja2009_162_0m
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1558797