FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine: synthesis, structures, magnetic and biological properties
Darii, Mariana; Mikosch, Annabel; van Leusen, Jan; Kravtsov, Victor Ch.; Dvornina, Elena G.; Clapco, Steliana T.; Ciloci, Alexandra; Kögerler, Paul; Baca, Svetlana G.; RSC Advances 12 (2022) 29034–29047; doi:10.1039/D2RA04868J

data_7245658
_publ_section_title
;
 FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine:
 synthesis, structures, magnetic and biological properties
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              29034
_journal_page_last               29047
_journal_paper_doi               10.1039/D2RA04868J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C12 H57 As8 N12 Ni3 O50.5 S V14'
_chemical_formula_weight         2698.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc72j1v
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-05-20 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.260(3)
_cell_angle_beta                 77.637(2)
_cell_angle_gamma                68.699(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9318(6)
_cell_length_b                   13.4441(7)
_cell_length_c                   21.2885(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3366.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16168
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    6.704
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2606
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         9572
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1498P)^2^+74.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                6749
_reflns_number_total             9572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra04868j2.cif
_cod_data_source_block           sa
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H57 As8 N12 Ni3 O50.50 S V14'
_cod_database_code               7245658