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_7245665
_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            'C72 H50 Cl32 Fe10 N24 O0.45'
_chemical_formula_weight         2951.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 111.591(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9688(17)
_cell_length_b                   40.521(6)
_cell_length_c                   15.230(2)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.52
_cell_measurement_theta_min      2.47
_cell_volume                     6868.1(17)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_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  0.2133
_diffrn_reflns_av_unetI/netI     0.2079
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75500
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.005
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             2915
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7264
_exptl_transmission_factor_min   0.6120
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12286
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0946
_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^)+(0.0696P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5455
_reflns_number_total             12286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04868j2.cif
_cod_data_source_block           am284
_cod_original_cell_volume        6867.9(17)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7245665
_shelxl_version_number           2013-2
_shelx_res_checksum              41791