Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes.
Nemykin, Victor N.; Makarova, Elena A.; Grosland, Jeffrey O.; Hadt, Ryan G.; Koposov, Alexey Y.; Inorganic chemistry 46 (2007) 9591–9601; doi:10.1021/ic700558v

data_4333296
_publ_section_title
;
 Preparation, characterization, molecular and electronic structures,
 TDDFT, and TDDFT/PCM study of the solvatochromism in
 cyanovinylferrocenes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9591
_journal_page_last               9601
_journal_paper_doi               10.1021/ic700558v
_journal_volume                  46
_journal_year                    2007
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; 
 Azimutal absorption correction (North et al., 1968) 
;
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'Larson 1970 Crystallographic Computing eq 22'
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;
 p=(max(Fo^2^,0) + 2Fc^2^)/3 
 Method = SHELXL 97 (Sheldrick, 1997) 
 w=1/[sigma^2^(F^2^) + 0.04 + 0.99p] 
;
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_oxford_refine_ls_scale          0.5167(15)
_oxford_structure_analysis_title 'standard in P2(1)2(1)2(1)'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333296--4333298.cif.
;
_cod_original_cell_volume        1202.8(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H10 Fe1 I1 N1'
_cod_database_code               4333296