Spin pairing, electrostatic and dipolar interactions influence stacking of radical anions in alkali salts of 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (DDQ)
Molčanov, Krešimir; Kojić-Prodić, Biserka; CrystEngComm 19 (2017) 1801–; doi:10.1039/C7CE00261K

data_7227822
_publ_section_title
;
 Spin pairing, electrostatic and dipolar interactions influence stacking
 of radical anions in alkali salts of
 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (DDQ)
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1801
_journal_paper_doi               10.1039/C7CE00261K
_journal_volume                  19
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
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_chemical_formula_sum            'C32 Cl8 Cs4 N8 O9'
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_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2b'
_space_group_name_H-M_alt        'P b c 21'
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_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2b'
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2017-02-03 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
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_cell_volume                     4179.69(13)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
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;
_exptl_crystal_colour            'dark red'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.445(11)
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_refine_ls_goodness_of_fit_ref   1.018
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_refine_ls_number_reflns         5624
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1112P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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'Adding full bibliography for 7227819--7227824.cif.'
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