Enantioselective Epoxidations of Olefins with Various Oxidants on Bioinspired Mn Complexes: Evidence for Different Mechanisms and Chiral Additive Amplification
Ottenbacher, Roman V.; Samsonenko, Denis G.; Talsi, Evgenii P.; Bryliakov, Konstantin P.; ACS Catalysis 6 (2016) 979–; doi:10.1021/acscatal.5b02299

data_4513797
_publ_section_title
;
 Enantioselective Epoxidations of Olefins with Various Oxidants on
 Bioinspired Mn Complexes: Evidence for Different Mechanisms and Chiral
 Additive Amplification
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              979
_journal_paper_doi               10.1021/acscatal.5b02299
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C24 H34 F6 Mn N4 O8 S2'
_chemical_formula_weight         739.61
_chemical_name_systematic
;
N1,N2-bis((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-N1,N2-dimethylethane-1,2-diamine manganese(II) bis(trifluoromethanesulfonate)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_diffrn_ambient_temperature      293(2)
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_diffrn_detector_type            AtlasS2
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0216
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
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_exptl_crystal_size_min          0.310
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_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.599
_refine_ls_R_factor_all          0.0778
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+4.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6184
_reflns_number_total             7639
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs5b02299_si_002.cif
_cod_data_source_block           Mn-bpmen-dpo
_cod_depositor_comments          'Adding full bibliography for 4513797.cif.'
_cod_database_code               4513797
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.606
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_shelx_res_checksum              14665
_shelx_hkl_checksum              3695