Effects of Different Substituents on the Crystal Structures and Antimicrobial Activities of Six Ag(I) Quinoline Compounds
Alshima'a A. Massoud; Vratislav Langer; Yousry M. Gohar; Morsy A. M. Abu-Youssef; Janne Jänis; Gabriella Lindberg; Karl Hansson; Lars Öhrström; Inorganic Chemistry 52 (2013) 4046–4060; doi:10.1021/ic400081v

data_4334375
_publ_section_title
;
 Effects of Different Substituents on the Crystal Structures and
 Antimicrobial Activities of Six Ag(I) Quinoline Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4046
_journal_page_last               4060
_journal_paper_doi               10.1021/ic400081v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H14 Ag N5 O8'
_chemical_formula_sum            'C18 H14 Ag N5 O8'
_chemical_formula_weight         536.21
_space_group_IT_number           2
_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
_cell_angle_alpha                98.573(2)
_cell_angle_beta                 90.058(2)
_cell_angle_gamma                94.064(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9616(6)
_cell_length_b                   15.4490(12)
_cell_length_c                   15.8779(12)
_cell_measurement_reflns_used    12833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.56
_cell_volume                     1926.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '120 \mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       '\w 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30276
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0413P)^2^+1.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                8589
_reflns_number_total             11163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400081v_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4334375