Structural preferences in strong anion‒π and halogen-bonded complexes: π- and σ-holes vs. frontier orbitals interaction
Grounds, Olivia; Zeller, Matthias; Rosokha, Sergiy V.; New Journal of Chemistry 42 (2018) 10572–; doi:10.1039/C7NJ04843B

data_7057038
_publ_section_title
;
 Structural preferences in strong anion--\p and halogen-bonded complexes:
 \p- and \s-holes vs. frontier orbitals interaction
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10572
_journal_paper_doi               10.1039/C7NJ04843B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'2(C18 H36 K N2 O6), 3(C8 N6), 2.78(C H2 Cl2), 2(Br)'
_chemical_formula_sum            'C62.78 H77.55 Br2 Cl5.56 K2 N22 O12'
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_space_group_name_Hall           '-R 3'
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;
2017-11-10 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
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;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
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;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+5.8346P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7057037--7057043.cif.'
_cod_database_code               7057038
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