Synthesis, Crystal Structure, Quantum Chemical Calculations, DNA Interactions, and Antimicrobial Activity of [Ag(2-amino-3-methylpyridine)2]NO3 and [Ag(pyridine-2-carboxaldoxime)NO3]
Morsy A. M. Abu-Youssef; Saied M. Soliman; Vratislav Langer; Yousry M. Gohar; Ahmed A. Hasanen; Mohamed A. Makhyoun; Amira H. Zaky; Lars R. Öhrström; Inorganic Chemistry 49 (2010) 9788–9797; doi:10.1021/ic100581k

data_4316890
_publ_section_title
;
 Synthesis, Crystal Structure, Quantum Chemical Calculations, DNA
 Interactions, and Antimicrobial Activity of
 [Ag(2-amino-3-methylpyridine)2]NO3 and [Ag(pyridine-2-carboxaldoxime)NO3]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9788
_journal_page_last               9797
_journal_paper_doi               10.1021/ic100581k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C6 H6 Ag N3 O4'
_chemical_formula_sum            'C6 H6 Ag N3 O4'
_chemical_formula_weight         292.01
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.6340(2)
_cell_length_b                   14.5915(8)
_cell_length_c                   16.0754(9)
_cell_measurement_reflns_used    10655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.534
_cell_volume                     852.41(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       '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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12438
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         33.03
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.7043
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.092
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0435P)^2^+0.9859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2957
_reflns_number_total             3067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100581k_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4316890