Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes.
Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.; Dickie, Diane A.; Nieto, Ismael; DeGayner, Jordan A.; Harris, T. David; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.; Telser, Joshua; Smith, Jeremy M.; Inorganic chemistry 56 (2017) 4752–4769; doi:10.1021/acs.inorgchem.7b00512

data_4345638
_publ_section_title
;
 Spectroscopic and Computational Studies of Spin States of Iron(IV)
 Nitrido and Imido Complexes.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4752
_journal_page_last               4769
_journal_paper_doi               10.1021/acs.inorgchem.7b00512
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C27 H38 B Fe N7'
_chemical_formula_weight         527.30
_chemical_name_systematic
; 
 ? 
;
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_gamma                90
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_cell_length_c                   15.976(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.3511
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         25.349
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_number_reflns         5047
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.2307
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
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_reflns_number_total             5047
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 4345638.cif.'
_cod_original_cell_volume        2755.4(6)
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_shelxl_version_number           2013-2
_shelx_res_checksum              5382
_shelx_hkl_checksum              97707