Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic; Inorganica Chimica Acta 404 (2013) 5–12; doi:

data_1517706
_publ_section_title
;
 Synthesis, characterization, DFT calculations and biological activity of
 derivatives of 3-acetylpyridine and the zinc(II) complex with the
 condensation product of 3-acetylpyridine and semicarbazide
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              5
_journal_page_last               12
_journal_volume                  404
_journal_year                    2013
_chemical_formula_sum            'C8 H15 Cl N4 O3'
_chemical_formula_weight         250.69
_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
_cell_angle_alpha                113.504(2)
_cell_angle_beta                 94.574(3)
_cell_angle_gamma                100.428(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6772(3)
_cell_length_b                   8.9768(3)
_cell_length_c                   11.0700(5)
_cell_measurement_temperature    293(2)
_cell_volume                     589.88(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4387
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9381
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0540P)^2^+0.6532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2190
_reflns_number_total             2638
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-404-5-12-2.cif
_cod_data_source_block           k2188
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517706