data_2005325
_journal_name_full  'Acta Crystallography'
_journal_year       1996
_journal_volume  C52
_journal_page_first  2274
_journal_page_last  2277
_publ_section_title
;
The Charge-Transfer Complex
4-(2-Hydroxyethyl)carbazole--2,3-Dichloro-5,6-dicyano-1,4-benzoquinone
(1/1) (HEK--DDQ)
;
_chemical_formula_iupac  'C14 H13 N O , C8 Cl2 N2 O2'
_chemical_formula_moiety  'C14 H13 N O , C8 Cl2 N2 O2'
_chemical_formula_sum  'C22 H13 Cl2 N3 O3'
_chemical_formula_weight  438.27
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x,1/2-y,1/2+z'
 '-x,-y,-z'
 '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a  8.785(4)
_cell_length_b  15.306(7)
_cell_length_c  14.573(3)
_cell_angle_alpha  90
_cell_angle_beta  97.00(3)
_cell_angle_gamma  90
_cell_volume  1945(1)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.50
_cell_measurement_temperature  293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cl1 0.9269(1) 0.7049(1) 0.0041(1) 0.089(1)
 Cl2 0.8312(1) 0.5100(1) 0.0435(1) 0.080(1)
 O1 0.5358(3) 0.5021(2) 0.1121(2) 0.058(1)
 O2 0.6970(4) 0.8310(2) 0.0528(2) 0.075(1)
 O3 0.0233(5) 0.0989(3) 0.0654(3) 0.088(2)
 O3' 0.1701(13) 0.0350(7) 0.0286(6) 0.062(5)
 N1 0.2790(3) 0.1361(2) 0.2055(2) 0.041(1)
 N2 0.2117(4) 0.6108(2) 0.1675(2) 0.062(1)
 N3 0.3373(5) 0.8607(2) 0.1369(3) 0.082(2)
 C1 0.3265(4) 0.2826(2) 0.2046(2) 0.040(1)
 C2 0.2917(5) 0.3706(3) 0.2169(3) 0.051(1)
 C3 0.1535(5) 0.3912(3) 0.2477(3) 0.062(2)
 C4 0.0488(5) 0.3262(3) 0.2647(3) 0.058(2)
 C5 0.0796(4) 0.2398(3) 0.2529(3) 0.050(1)
 C6 0.2200(4) 0.2176(2) 0.2228(2) 0.038(1)
 C7 0.4524(4) 0.2381(2) 0.1694(2) 0.038(1)
 C8 0.4185(4) 0.1482(2) 0.1696(2) 0.040(1)
 C9 0.5142(5) 0.0853(3) 0.1387(3) 0.054(1)
 C10 0.6485(5) 0.1157(3) 0.1078(3) 0.065(2)
 C11 0.6861(5) 0.2037(3) 0.1085(3) 0.061(2)
 C12 0.5905(4) 0.2655(3) 0.1393(3) 0.052(1)
 C13 0.1921(5) 0.0546(2) 0.1997(3) 0.050(1)
 C14 0.1218(6) 0.0340(3) 0.1038(3) 0.073(2)
 C15 0.5737(4) 0.5766(2) 0.0983(2) 0.043(1)
 C16 0.7198(4) 0.5977(3) 0.0627(3) 0.051(1)
 C17 0.7602(4) 0.6798(3) 0.0477(3) 0.053(1)
 C18 0.6626(5) 0.7557(3) 0.0667(2) 0.054(1)
 C19 0.5160(4) 0.7346(2) 0.1027(2) 0.045(1)
 C20 0.4726(4) 0.6508(2) 0.1161(2) 0.040(1)
 C21 0.4179(5) 0.8063(2) 0.1208(3) 0.056(1)
 C22 0.3290(4) 0.6292(2) 0.1452(2) 0.044(1)
 H30 -0.0599 0.1366 0.0422 0.080
 H2 0.3622 0.4157 0.2043 0.080
 H3 0.1288 0.4513 0.2575 0.080
 H4 -0.0469 0.3427 0.2853 0.080
 H5 0.0072 0.1955 0.2649 0.080
 H9 0.4891 0.0242 0.1385 0.080
 H10 0.7174 0.0744 0.0853 0.080
 H11 0.7804 0.2218 0.0873 0.080
 H12 0.6176 0.3263 0.1400 0.080
 H13a 0.2596 0.0080 0.2224 0.080
 H13b 0.1108 0.0597 0.2379 0.080
 H14a 0.0423(45) -0.0184(22) 0.1041(37) 0.080