A new route for the synthesis of 2,4-bis(2-pyridyl)-6-(pyridyl)pyrimidines: Synthesis and characterization of Co(II), Ni(II) complexes of 2,4,6-tris(2-pyridyl)pyrimidine
Bori, Jugal; Mahata, Satyajit; Manivannan, Vadivelu; Inorganica Chimica Acta 506 (2020) 119506–; doi:10.1016/j.ica.2020.119506

data_1564972
_publ_section_title
;
 A new route for the synthesis of
 2,4-bis(2-pyridyl)-6-(pyridyl)pyrimidines: Synthesis and characterization
 of Co(II), Ni(II) complexes of 2,4,6-tris(2-pyridyl)pyrimidine
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119506
_journal_paper_doi               10.1016/j.ica.2020.119506
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C19 H13 N7 Ni O13'
_chemical_formula_weight         606.05
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.782(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4995(9)
_cell_length_b                   15.0132(5)
_cell_length_c                   12.2077(7)
_cell_measurement_reflns_used    1682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1180
_cell_measurement_theta_min      3.7050
_cell_volume                     2626.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4873
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1232.0
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1700P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                1719
_reflns_number_total             2345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-506-119506.cif
_cod_data_source_block           Compound-1
_cod_database_code               1564972