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_4318740
_publ_contact_author
;
        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)(Cl)2](ClO)4'
_chemical_formula_sum            'C17 H19 Cl3 Mn N5 O4'
_chemical_formula_weight         518.66
_chemical_melting_point          ?
_chemical_name_common            manganese(III)dichloridemonomer
_chemical_name_systematic
; 
 manganesedichloro(bis(picolyl)-N-methylimdazol-2-yl)perchlorate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.971(2)
_cell_length_b                   22.218(4)
_cell_length_c                   11.875(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2077.2(8)
_computing_cell_refinement       'SMART/SAINT software package, Bruker Nonius'
_computing_data_collection       'SMART software package, Bruker Nonius'
_computing_data_reduction
'G. M. Sheldrick, Shelxltl Plus, Siemens Analytical X-ray Instruments 1990'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker AXS Smart APEX CCD'
_diffrn_measurement_method       omega-scan
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12307
_diffrn_reflns_theta_full        31.44
_diffrn_reflns_theta_max         31.44
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type
'Program sadabs, SAINT software package, Bruker Nonius, Karlsruhe'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5728
_reflns_number_total             6050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025897a_s2_4.cif
_cod_data_source_block           4
_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        2077.2(7)
_cod_database_code               4318740