A new triazoloquinoxaline ligand and its polymeric 1D silver(i) complex: synthesis, structure, and antimicrobial activity
Abu-Youssef, Morsy A. M.; Soliman, Saied M.; El-Faham, Ayman; Albering, Jörg; Sharaf, Mona M.; Gohar, Yousry M.; Diana, Eliano; Gatterer, Karl; Kettle, Sidney F. A.; New Journal of Chemistry 42 (2018) 7197–; doi:10.1039/C7NJ02886E

data_7057221
_publ_section_title
;
 A new triazoloquinoxaline ligand and its polymeric 1D silver(i) complex:
 synthesis, structure, and antimicrobial activity
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7197
_journal_paper_doi               10.1039/C7NJ02886E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C18 H17 N5'
_chemical_formula_sum            'C18 H17 N5'
_chemical_formula_weight         303.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-21 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.96(3)
_cell_angle_beta                 110.83(3)
_cell_angle_gamma                116.22(3)
_cell_formula_units_Z            4
_cell_length_a                   11.496(2)
_cell_length_b                   12.436(3)
_cell_length_c                   13.615(3)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      2.910
_cell_volume                     1561.7(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'maXus(Mackay et al., 1999)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6891
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        22.453
_diffrn_reflns_theta_max         22.453
_diffrn_reflns_theta_min         3.090
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing 1995)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       'Prismatic '
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0078(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.3011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2312
_reflns_number_total             4030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02886e2.cif
_cod_data_source_block           ligand
_cod_depositor_comments
'Adding full bibliography for 7057220--7057221.cif.'
_cod_database_code               7057221
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              56526