Effective catalytic disproportionation of aqueous H2O2 with di- and mono-nuclear manganese(ii) complexes containing pyridine alcohol ligands.
Zienkiewicz, M.; Jabłońska-Wawrzycka, A; Szlachetko, J.; Kayser, Y.; Stadnicka, K.; Sawka-Dobrowolska, W; Jezierska, J.; Barszcz, B.; Sá, J; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8599–8608; doi:10.1039/c3dt53288g

data_7031007
_publ_section_title
;
 Effective catalytic disproportionation of aqueous H2O2 with di- and
 mono-nuclear manganese(ii) complexes containing pyridine alcohol ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8599
_journal_page_last               8608
_journal_paper_doi               10.1039/c3dt53288g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C16 H18 Mn N4 O2 S2'
_chemical_formula_sum            'C16 H18 Mn N4 O2 S2'
_chemical_formula_weight         417.40
_chemical_name_common            'C14 H18 N2 O2 Mn N2 C2 S2'
_chemical_name_systematic
;
 bis(2-hydroxyethylpyridine)bis(N-thiocyanato)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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7780(10)
_cell_length_b                   14.298(2)
_cell_length_c                   7.8482(10)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.89
_cell_volume                     908.6(2)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 199)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'KM4 CCD'
_diffrn_measurement_method       w/
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6925
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction td. Version 1.171.13.66
 Analytical numeric absorption correction using multifaceted
 crystal model based on expesion derived by R. C. Clark & J.S.Reid
 Acta Cryst. A51,887-897.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1669
_reflns_number_total             2166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53288g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031007