A novel single-site manganese(II) complex of a pyridine derivative as a catalase mimetic for disproportionation of H2O2 in water.
Zienkiewicz, Małgorzata; Szlachetko, Jakub; Lothschütz, Christian; Hodorowicz, Maciej; Jabłońska-Wawrzycka, Agnieszka; Sá, Jacinto; Barszcz, Barbara; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7761–7767; doi:10.1039/c3dt50288k

data_7022925
_publ_section_title
;
 A novel single-site manganese(II) complex of a pyridine derivative as a
 catalase mimetic for disproportionation of H2O2 in water.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7761
_journal_page_last               7767
_journal_paper_doi               10.1039/c3dt50288k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C6 H9 Mn N O6 S'
_chemical_formula_weight         278.14
_chemical_name_systematic
;
catena-(aqua-(2-hydroxymethylpyridine)-(?3 -sulfate-O,O',O'')-manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.422(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4275(8)
_cell_length_b                   7.9796(5)
_cell_length_c                   13.0018(9)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6608
_cell_measurement_theta_min      2.1566
_cell_volume                     977.79(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
;
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0191729000
_diffrn_orient_matrix_UB_12      -0.0144643000
_diffrn_orient_matrix_UB_13      -0.0516398000
_diffrn_orient_matrix_UB_21      0.0664007000
_diffrn_orient_matrix_UB_22      -0.0324372000
_diffrn_orient_matrix_UB_23      0.0174357000
_diffrn_orient_matrix_UB_31      -0.0298289000
_diffrn_orient_matrix_UB_32      -0.0815149000
_diffrn_orient_matrix_UB_33      0.0021040000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec 9 2010,10:47:41)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                1776
_reflns_number_total             2124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50288k.txt
_cod_data_source_block           Mn(II)
_cod_database_code               7022925