Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron Complexes.
Sorsche, Dieter; Miehlich, Matthias E.; Searles, Keith; Gouget, Guillaume; Zolnhofer, Eva M.; Fortier, Skye; Chen, Chun-Hsing; Gau, Michael; Carroll, Patrick J.; Murray, Christopher B.; Caulton, Kenneth G.; Khusniyarov, Marat M.; Meyer, Karsten; Mindiola, Daniel J.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01488

data_4134772
_publ_section_title
;
 Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron
 Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01488
_journal_year                    2020
_chemical_formula_moiety
'C58 H82 Fe2 K2 N8, 2(C12 H24 K O6), 0.5(C4 H10 O)'
_chemical_formula_sum            'C84 H135 Fe2 K4 N8 O12.5'
_chemical_formula_weight         1725.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_angle_gamma                90
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_cell_length_c                   23.701(4)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    100
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_cell_measurement_theta_min      2.429
_cell_volume                     9089(2)
_computing_cell_refinement       'SAINT V8.38A (2016)'
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_computing_data_reduction        'SAINT V8.38A (2016)'
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_min         1.253
_diffrn_source                   'sealed tube'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+6.7857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                15094
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01488_si_006.cif
_cod_data_source_block           9396
_cod_original_formula_sum        'C84 H135 Fe2 K4 N8 O12.50'
_cod_database_code               4134772
_shelx_shelxl_version_number     2018/3