Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural Characterization and Implications for Basicity Controlling H-Atom Abstraction.
Baglia, Regina A.; Prokop-Prigge, Katharine A; Neu, Heather M.; Siegler, Maxime A.; Goldberg, David P.; Journal of the American Chemical Society 137 (2015) 10874–10877; doi:10.1021/jacs.5b05142

data_4124289
_publ_section_title
;
 Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural
 Characterization and Implications for Basicity Controlling H-Atom
 Abstraction.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10874
_journal_page_last               10877
_journal_paper_doi               10.1021/jacs.5b05142
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C99.79 H109.68 Cr N8.89 O0.05, 1.728(C2 H3 N)'
_chemical_formula_sum            'C103.24 H114.87 Cr N10.62 O0.05'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     1.54178
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1666.2
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         17015
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1144P)^2^+3.1554P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14721
_reflns_number_total             17015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05142_si_001.cif
_cod_data_source_block           CrIII(TBP8Cz)(CH3CN)2
_cod_depositor_comments          'Adding full bibliography for 4124289.cif.'
_cod_database_code               4124289
_shelxl_version_number           2013-2
_shelx_res_checksum              89358
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