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_7245659
_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            'C36 H24 Cl4 Fe2 N12 O'
_chemical_formula_weight         894.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                81.328(7)
_cell_angle_beta                 80.254(7)
_cell_angle_gamma                83.965(8)
_cell_formula_units_Z            1
_cell_length_a                   8.410(4)
_cell_length_b                   9.221(5)
_cell_length_c                   11.896(6)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.65
_cell_volume                     895.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.684
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2879
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.208
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.6667
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+10.9547P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1614
_reflns_number_total             2212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04868j2.cif
_cod_data_source_block           bac013
_cod_database_code               7245659
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-2
_shelx_res_checksum              8197