How Innocent are Potentially Redox Non-Innocent Ligands? Electronic Structure and Metal Oxidation States in Iron-PNN Complexes as a Representative Case Study.
Butschke, Burkhard; Fillman, Kathlyn L.; Bendikov, Tatyana; Shimon, Linda J. W.; Diskin-Posner, Yael; Leitus, Gregory; Gorelsky, Serge I.; Neidig, Michael L.; Milstein, David; Inorganic chemistry 54 (2015) 4909–4926; doi:10.1021/acs.inorgchem.5b00509

data_4342927
_publ_section_title
;
 How Innocent are Potentially Redox Non-Innocent Ligands? Electronic
 Structure and Metal Oxidation States in Iron-PNN Complexes as a
 Representative Case Study.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4909
_journal_page_last               4926
_journal_paper_doi               10.1021/acs.inorgchem.5b00509
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C27 H38 Fe N2 O2 P, B F4 '
_chemical_formula_sum            'C27 H38 B F4 Fe N2 O2 P'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.9050
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            orange
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_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.9703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6430
_reflns_number_total             6798
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 4342923--4342928.cif.'
_cod_database_code               4342927
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.905
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_shelx_hkl_checksum              73659