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_4125595
_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            'C70.5 H71 B F24 Fe N O P3 Si'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_length_b                   16.407(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker KAPPA APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_theta_min         1.681
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0658P)^2^+1.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             23924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12861_si_001.cif
_cod_data_source_block           a14407
_cod_depositor_comments
'Adding full bibliography for 4125594--4125598.cif.'
_cod_original_cell_volume        3653.1(8)
_cod_original_formula_sum        'C70.50 H71 B F24 Fe N O P3 Si'
_cod_database_code               4125595
_shelxl_version_number           2013-3
_shelx_res_checksum              20850
_shelx_hkl_checksum              27931