An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe═NNH2: Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction.
Rittle, Jonathan; Peters, Jonas C.; Journal of the American Chemical Society 138 (2016) 4243–; doi:10.1021/jacs.6b01230

data_4124952
_publ_section_title
;
 An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe&#x2550;NNH2:
 Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4243
_journal_paper_doi               10.1021/jacs.6b01230
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C39 H60 F3 Fe N2 O3 P3 S Si'
_chemical_formula_weight         870.80
_chemical_name_systematic
;
 ?
;
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_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.253(14)
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_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0404P)^2^+1.2599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0786
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b01230_si_002.cif
_cod_data_source_block           p15180
_cod_depositor_comments
'Adding full bibliography for 4124949--4124953.cif.'
_cod_database_code               4124952
_shelxl_version_number           2013-3
_shelx_res_checksum              13168
_shelx_hkl_checksum              40493