Highly Efficient Catalysts in Directed Oxygen-Transfer Processes: Synthesis, Structures of Novel Manganese-Containing Heteropolyanions, and Applications in Regioselective Epoxidation of Dienes with Hydrogen Peroxide
Michael Bösing; Andreas Nöh; Ina Loose; Bernt Krebs; Journal of the American Chemical Society 120 (1998) 7252–7259; doi:10.1021/ja974281v

data_4116777
_publ_contact_author
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Bernt Krebs
Anorganisch-Chemisches Institut
Westfaelische Wilhelms-Universitaet Muenster
Wilhelm-Klemm-Strasse 8
48149 Muenster
Bundesrepublik Deutschland
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_publ_contact_author_email       krebs@uni-muenster.de
_publ_contact_author_fax         '0251 833 83 66'
_publ_contact_author_phone       '0251 833 31 31'
_publ_section_title
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 Highly Efficient Catalysts in Directed Oxygen-Transfer Processes:
 Synthesis, Structures of Novel Manganese-Containing Heteropolyanions, and
 Applications in Regioselective Epoxidation of Dienes with Hydrogen
 Peroxide
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7252
_journal_page_last               7259
_journal_paper_doi               10.1021/ja974281v
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'H100 Mn3 N Na11 O114 Sb2 W18'
_chemical_formula_weight         5909.32
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.209(3)
_cell_length_b                   23.336(5)
_cell_length_c                   32.334(6)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -37
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_refine_diff_density_rms         0.741
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_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_all   1.069
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+1445.7198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ja974281v_2.cif
_cod_data_source_block           abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+1445.7198P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+1445.7198P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10587.0(37)
_cod_database_code               4116777