Isolation and characterization of a high-spin mixed-valent iron dinitrogen complex.
McWilliams, Sean F.; Bunting, Philip C.; Kathiresan, Venkatesan; Mercado, Brandon Q.; Hoffman, Brian M.; Long, Jeffrey R.; Holland, Patrick L.; Chemical communications (Cambridge, England) 54 (2018) 13339–13342; doi:10.1039/c8cc07294a

data_7122559
_publ_section_title
;
 Isolation and characterization of a high-spin mixed-valent iron
 dinitrogen complex.
;
_journal_issue                   95
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13339
_journal_page_last               13342
_journal_paper_doi               10.1039/c8cc07294a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C58 H82 Fe2 N6, C20 H38 K O8, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H136 Fe2 K N6 O10'
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_audit_update_record
;
2018-09-07 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      93(2)
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_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Green
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+2.8618P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7122559.cif.'
_cod_original_cell_volume        2247.66(19)
_cod_database_code               7122559
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
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_shelx_res_checksum              15780