Piano-Stool Iron(II) Complexes as Probes for the Bonding ofN-Heterocyclic Carbenes: Indications for π-Acceptor Ability
Mercs, Laszlo; Labat, Gaël; Neels, Antonia; Ehlers, Andreas; Albrecht, Martin; Organometallics 25 (2006) 5648–; doi:10.1021/om060637c

data_4074432
_publ_section_title
;
 Piano-Stool Iron(II) Complexes as Probes for the Bonding ofN-Heterocyclic
 Carbenes:&#x00A0; Indications for \p-Acceptor Ability
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5648
_journal_paper_doi               10.1021/om060637c
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         {[Fe(C9H16N2)(C5H5)(CO)2](BF4)}
_chemical_formula_sum            'C16 H21 B F4 Fe N2 O2'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                76.716(13)
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_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'STOE IPDS'
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_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            om060637csi20060831_125154.cif
_cod_data_source_block           compound8b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        898.27(17)
_cod_database_code               4074432