N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early Intermediates of Fe-N2 and Fe-CN Reductions.
Rittle, Jonathan; Peters, Jonas C.; Journal of the American Chemical Society 139 (2017) 3161–3170; doi:10.1021/jacs.6b12861

data_4125594
_publ_section_title
;
 N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early
 Intermediates of Fe-N2 and Fe-CN Reductions.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3161
_journal_page_last               3170
_journal_paper_doi               10.1021/jacs.6b12861
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C39 H57 F3 Fe N O3 P3 S Si'
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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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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       21
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_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+3.2197P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                10587
_reflns_number_total             12808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12861_si_001.cif
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_cod_depositor_comments
'Adding full bibliography for 4125594--4125598.cif.'
_cod_database_code               4125594
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