Preparation of Highly Efficient Manganese Catalase Mimics
Michael U. Triller; Wen-Yuan Hsieh; Vincent L. Pecoraro; Annette Rompel; Bernt Krebs; Inorganic Chemistry 41 (2002) 5544–5554; doi:10.1021/ic025897a

data_4318739
_publ_contact_author
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        Krebs, Bernt
     Institut f\"ur Anorganische und Analytische Chemie
          Universit\"at M\"unster
          Wilhelm-Klemm-Strasse 8
          48149 M\"unster
          Bundesrepublik Deutschland

    Pecoraro, Vincent L.
        Department of Chemistry
        The University of Michigan
        Ann Arbor, Michigan 48109-1055
        United States of America
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_publ_contact_author_email       krebs@uni-muenster.de,vlpec@umich.edu
_publ_contact_author_fax         '+49 251 8338366 or 734 647-4865'
_publ_contact_author_phone       '+49 251 8333131 or 734 763-1519'
_publ_section_title
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 Preparation of Highly Efficient Manganese Catalase Mimics
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5544
_journal_page_last               5554
_journal_paper_doi               10.1021/ic025897a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[Mn(bpia)(\m-O)]2(ClO4)2(PF6).2CH3CN'
_chemical_formula_sum            'C38 H44 Cl2 F6 Mn2 N12 O10 P'
_chemical_formula_weight         1154.60
_chemical_melting_point          ?
_chemical_name_common            manganese(III,IV)dioxodimer
_chemical_name_systematic
; 
 dimanganesedi(mu-oxo)(bis(picolyl)-N-methyl-imidazol-2-yl)bis(acetonitrile)
hexafluorophosphatediperchlorate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.373(3)
_cell_length_b                   10.442(2)
_cell_length_c                   16.210(3)
_cell_measurement_temperature    158(2)
_cell_volume                     2360.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELTXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens Smart 1K CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1678
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19431
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          20
_exptl_crystal_size_mid          10
_exptl_crystal_size_min          2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                1466
_reflns_number_total             4025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025897a_s2_3.cif
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_original_cell_volume        2360.0(8)
_cod_database_code               4318739