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_2021769
_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          '[Cu (N O3)2 (C14 H10 N4) (C2 H6 O)]'
_chemical_formula_sum            'C16 H16 Cu N6 O7'
_chemical_formula_weight         467.89
_chemical_name_systematic
(Ethanol-\k<i>O</i>)bis(nitrato-\k<i>O</i>)[5-phenyl-3-(pyridin-2-yl-\k<i>N</i>)-1,2,4-triazine-\k<i>N</i>^2^]copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8929(4)
_cell_length_b                   12.8744(2)
_cell_length_c                   8.4047(2)
_cell_measurement_reflns_used    20318
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.7
_cell_measurement_theta_min      4.2
_cell_volume                     1909.76(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.980
_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  0.0124
_diffrn_reflns_av_unetI/netI     0.0062
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22502
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.200
_diffrn_reflns_theta_min         4.251
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>LANA</i>; Koziskova <i>et al.</i>,  2016)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.328
_refine_ls_extinction_coef       0.00030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.5566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3519
_reflns_number_total             3564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3098sup1.cif
_cod_data_source_block           sv0120
_cod_database_code               2021769
_cod_database_fobs_code          2021769
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.771
_shelx_hkl_checksum              93423
_shelx_res_checksum              84249