A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L.; Chemical science (Royal Society of Chemistry : 2010) 6 (2015) 1178–1188; doi:10.1039/c4sc02791d

data_1518241
_publ_section_title
;
 A combined magnetic circular dichroism and density functional theory
 approach for the elucidation of electronic structure and bonding in
 three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
;
_journal_issue                   2
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1178
_journal_page_last               1188
_journal_paper_doi               10.1039/c4sc02791d
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C6 H18 Cl2 Fe P2'
_chemical_formula_sum            'C6 H18 Cl2 Fe P2'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_theta_max      37.56
_cell_measurement_theta_min      2.74
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_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
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_diffrn_radiation_type           MoK\a
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_refine_ls_R_factor_all          0.0563
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.2552P] 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 1518239--1518241.cif.'
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_shelx_estimated_absorpt_t_max   0.732
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