Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by spectral, structural, theoretical and docking studies
Marandi, Farzin; Moeini, Keyvan; Krautscheid, Harald; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619011719

data_2021770
_publ_section_title
;
 Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by
 spectral, structural, theoretical and docking studies
;
_journal_coeditor_code           LF3098
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011719
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag2 (N O3)2 (C14 H10 N4)2]'
_chemical_formula_sum            'C14 H10 Ag N5 O3'
_chemical_formula_weight         404.14
_chemical_name_systematic
Bis[\m-5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine]-\k^3^<i>N</i>^1^:<i>N</i>^2^,<i>N</i>^3^;<i>N</i>^2^,<i>N</i>^3^:<i>N</i>^1^-bis[(nitrato-\k<i>O</i>)silver(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.14350(10)
_cell_length_b                   16.2987(4)
_cell_length_c                   13.9126(3)
_cell_measurement_reflns_used    17682
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.4
_cell_measurement_theta_min      3.2
_cell_volume                     1360.51(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), ORTEPIII (Burnett & Johnson, 1996) and
DIAMOND
(Bergerhoff, <i>et al.</i>, 1996)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe STADIVARI'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14066
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.936
_diffrn_reflns_theta_min         4.236
_diffrn_source                   microfocus
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.125
_exptl_absorpt_correction_T_max  0.2076
_exptl_absorpt_correction_T_min  0.0647
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2016) and <i>LANA</i> (Koziskova <i>et al.</i>,
2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       rod
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2175
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3098sup1.cif
_cod_data_source_block           sv0187
_cod_database_code               2021770
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.617
_shelx_hkl_checksum              70594
_shelx_res_checksum              93434
_cod_database_fobs_code 2021770