A Comparative XAS and X-ray Diffraction Study of New Binuclear Mn(III) Complexes with Catalase Activity. Indirect Effect of the Counteranion on Magnetic Properties
Gema Fernández; Montserrat Corbella; Montserrat Alfonso; Helen Stoeckli-Evans; Isabel Castro; Inorganic Chemistry 43 (2004) 6684–6698; doi:10.1021/ic0348897

data_4311724
_publ_section_title
;
 A Comparative XAS and X-ray Diffraction Study of New Binuclear Mn(III)
 Complexes with Catalase Activity. Indirect Effect of the Counteranion on
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6684
_journal_page_last               6698
_journal_paper_doi               10.1021/ic0348897
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'C20 H16 Mn N6 O6,(C20 H18 Mn N5 O4)^+^,(N O3)^-^'
_chemical_formula_sum            'C40 H34 Mn2 N12 O13'
_chemical_formula_weight         1000.67
_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                   14.412(12)
_cell_length_b                   17.208(18)
_cell_length_c                   34.69(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      11.95
_cell_volume                     8603(13)
_computing_cell_refinement       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE AED2 4-circle diffractometer'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4623
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+35.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                2879
_reflns_number_total             4623
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0348897si20030728_112650_3.cif
_cod_data_source_block           cpd5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4311724