Synthesis, crystal structures, and superoxide dismutase activity of two new multinuclear manganese(III)-salen-4,4′-bipyridine complexes
Deawati, Yusi; Onggo, Djulia; Mulyani, Irma; Hastiawan, Iwan; Kurnia, Dikdik; Lönnecke, Peter; Schmorl, Sara; Kersting, Berthold; Hey-Hawkins, Evamarie; Inorganica Chimica Acta 482 (2018) 353–357; doi:10.1016/j.ica.2018.06.018

data_1563960
_publ_section_title
;
 Synthesis, crystal structures, and superoxide dismutase activity of two
 new multinuclear manganese(III)-salen-4,4&#x2032;-bipyridine complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              353
_journal_page_last               357
_journal_paper_doi               10.1016/j.ica.2018.06.018
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C27.5 H29 F6 Mn N4 O4 P'
_chemical_formula_weight         679.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.939(3)
_cell_angle_beta                 105.231(5)
_cell_angle_gamma                101.932(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9522(6)
_cell_length_b                   11.7888(4)
_cell_length_c                   15.4129(7)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.585
_cell_measurement_theta_min      2.613
_cell_volume                     1439.34(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0729169
_diffrn_orient_matrix_UB_12      -0.0127448
_diffrn_orient_matrix_UB_13      -0.0381012
_diffrn_orient_matrix_UB_21      0.0421229
_diffrn_orient_matrix_UB_22      -0.0088957
_diffrn_orient_matrix_UB_23      -0.033189
_diffrn_orient_matrix_UB_31      -0.0179386
_diffrn_orient_matrix_UB_32      -0.0637396
_diffrn_orient_matrix_UB_33      -0.005999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16890
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.7
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9371
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.7550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0
_reflns_number_gt                6368
_reflns_number_total             9371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-482-353.cif
_cod_data_source_block           x2419fin
_cod_original_cell_volume        1439.34(13)
_cod_original_formula_sum        'C27.50 H29 F6 Mn N4 O4 P'
_cod_database_code               1563960