Ligand tuning of single-site manganese-based catalytic antioxidants with dual superoxide dismutase and catalase activity
Grau, Michaela; Rigodanza, Francesco; White, Andrew J. P.; Sorarù, Antonio; Carraro, Mauro; Bonchio, Marcella; Britovsek, George J. P.; Chemical Communications (Cambridge, United Kingdom) 50 (2014) 4607–4609; doi:10.1039/c4cc00758a

data_7112481
_publ_section_title
;
 Ligand tuning of single-site manganese-based catalytic antioxidants
 with dual superoxide dismutase and catalase activity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   35
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4607
_journal_page_last               4609
_journal_paper_doi               10.1039/c4cc00758a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C21 H25 Cl2 Mn N5, C H2 Cl2'
_chemical_formula_sum            'C22 H27 Cl4 Mn N5'
_chemical_formula_weight         558.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.97620(17)
_cell_length_b                   15.10805(17)
_cell_length_c                   21.3826(2)
_cell_measurement_reflns_used    23171
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.6832
_cell_measurement_theta_min      2.8521
_cell_volume                     5161.10(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57742
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0453P)^2^+2.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                7581
_reflns_number_total             9061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00758a2.cif
_cod_data_source_block           '[Mn(1)Cl2]'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7112481