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_7227824
_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_formula_moiety         'C8 H6 Cl2 Li1 N2 O5'
_chemical_formula_sum            'C8 H6 Cl2 Li N2 O5'
_chemical_formula_weight         287.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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;
2017-02-03 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.183(12)
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_cell_measurement_reflns_used    2022
_cell_measurement_temperature    293(2)
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_cell_volume                     591.66(17)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
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_diffrn_measured_fraction_theta_max 0.979
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_diffrn_radiation_probe          x-ray
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_diffrn_reflns_theta_max         75.6
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_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.33684
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0627P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 7227819--7227824.cif.'
_cod_original_cell_volume        591.66(15)
_cod_database_code               7227824