π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)
V. Bertolasi; L. Pretto; G. Gilli; P. Gilli; Acta Crystallographica, Section B 62 (2006) 850–863; doi:10.1107/S0108768106020933

data_2100616
_publ_section_title
;
\p-Bond cooperativity and anticooperativity effects in
resonance-assisted hydrogen bonds (RAHBs)
;
_journal_coeditor_code           DE5027
_journal_date_accepted           2006-06-01
_journal_date_recd_electronic    2006-02-08
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              850
_journal_page_last               863
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106020933
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C16 H13 Cl O3'
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_chemical_name_systematic
;
(2Z)-1-(2-hydroxy-4-methyl-5-chlorophenyl)-3-phenyl-1,3-propanedione enol
;
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;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)
;
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_type   none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.3211P] where P=(Fo^2^+2Fc^2^)/3'
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