Synthesis, Characterization, and Catalase Activity of a Water-Soluble diMnIII Complex of a Sulphonato-Substituted Schiff Base Ligand: An Efficient Catalyst for H2O2 Disproportionation
Claudia Palopoli; Natalia Bruzzo; Christelle Hureau; Sonia Ladeira; Daniel Murgida; Sandra Signorella; Inorganic Chemistry 50 (2011) 8973–8983; doi:10.1021/ic2011452

data_4326245
_publ_section_title
;
 Synthesis, Characterization, and Catalase Activity of a Water-Soluble
 diMnIII Complex of a Sulphonato-Substituted Schiff Base Ligand: An
 Efficient Catalyst for H2O2 Disproportionation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8973
_journal_page_last               8983
_journal_paper_doi               10.1021/ic2011452
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H62 Mn4 N4 O26 S4, 2(Na +), 6(C H4 O)'
_chemical_formula_sum            'C56 H86 Mn4 N4 Na2 O32 S4'
_chemical_formula_weight         1721.30
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.284(5)
_cell_angle_beta                 108.520(6)
_cell_angle_gamma                106.187(6)
_cell_formula_units_Z            1
_cell_length_a                   11.3916(8)
_cell_length_b                   12.3230(7)
_cell_length_c                   15.8306(10)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.176
_cell_measurement_theta_min      3.3559
_cell_measurement_wavelength     0.71073
_cell_volume                     1934.7(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29280
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

        CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3767
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011452_si_002.cif
_cod_data_source_block           1(MeOH)
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H43 Mn2 N2 Na O16 S2'
_cod_original_formula_weight         860.65
_cod_original_formula_moiety         'C27 H39 Mn2 N2 Na O15 S2, C H4 O'
_cod_original_formula_units_Z            2
_cod_database_code               4326245