#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000930
loop_
_publ_author_name
'Thorup, N.'
'Hjorth, M.'
'Larsen, J.'
'Bechgaard, K.'
_publ_section_title
;
 Structure of a
 dibenzo[d,d']benzo[1,2-b:4,3-b']dithiophene
 (DBBDT) complex with 7,7,8,8-tetracyano-p-quinodimethane (TCNQ)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1107/S0108270191012453
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H10 S2,C12 H4 N4'
_chemical_formula_sum            'C30 H14 N4 S2'
_chemical_formula_weight         494.59
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.159(7)
_cell_length_b                   17.958(2)
_cell_length_c                   16.159(7)
_cell_volume                     4660(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.245
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2032
_cod_data_source_file            ab0246.cif
_cod_data_source_block           ab0246a
_cod_database_code               2000930
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .5574(2) .0979(2) .0403(2) .0500(10)
S(2) .4634(2) .0277(2) .3927(2) .0530(10)
C(1) .5662(7) .1898(6) .0723(6) .043(3)
C(2) .5943(8) .2480(6) .0240(7) .055(3)
C(3) .6078(7) .3157(6) .0617(7) .056(3)
C(4) .5955(7) .3266(6) .1441(6) .050(3)
C(5) .5664(7) .2704(5) .1915(6) .043(3)
C(6) .5470(6) .2001(5) .1540(5) .033(3)
C(7) .5216(6) .1312(5) .1900(5) .027(2)
C(8) .4930(6) .1159(6) .2670(6) .034(3)
C(9) .4600(6) .1629(5) .3300(6) .039(3)
C(10) .4344(7) .2372(5) .3261(6) .046(3)
C(11) .4010(7) .2696(6) .3917(6) .052(3)
C(12) .3928(7) .2278(6) .4629(7) .062(3)
C(13) .4100(7) .1552(6) .4685(7) .055(3)
C(14) .4443(7) .1222(6) .4008(6) .045(3)
C(15) .4918(6) .0422(5) .2923(6) .038(3)
C(16) .5074(6) -.0178(6) .2395(6) .039(3)
C(17) .5237(6) -.0030(5) .1610(6) .041(3)
C(18) .5315(6) .0709(5) .1380(5) .031(2)
S(3) .0742(2) .1629(2) .0151(2) .0750(10)
S(4) -.0366(2) .2166(2) .3623(3) .088(2)
C(19) .0832(7) .0698(6) .0426(7) .051(3)
C(20) .1121(7) .0161(6) -.0061(7) .058(3)
C(21) .1224(7) -.0547(6) .0247(7) .061(3)
C(22) .1071(7) -.0705(6) .1069(6) .049(3)
C(23) .0785(7) -.0154(6) .1562(6) .046(3)
C(24) .0616(6) .0568(6) .1227(6) .041(3)
C(25) .0311(7) .1222(6) .1627(6) .046(3)
C(26) -.0013(7) .1336(7) .2384(7) .053(3)
C(27) -.0296(7) .0838(6) .2978(7) .053(3)
C(28) -.0515(6) .0080(5) .2930(6) .047(3)
C(29) -.0806(8) -.0285(7) .3587(7) .067(4)
C(30) -.0896(8) .0094(7) .4340(8) .072(4)
C(31) -.0737(8) .0844(7) .4349(8) .070(4)
C(32) -.0477(8) .1217(7) .3697(8) .071(4)
C(33) -.0070(7) .2105(7) .2632(7) .062(4)
C(34) .0061(7) .2683(7) .2105(7) .068(4)
C(35) .0259(8) .2572(7) .1352(8) .074(4)
C(36) .0407(8) .1844(7) .1075(7) .065(4)
N(1) .8076(6) .2326(5) -.0110(6) .072(3)
N(2) .8182(7) .3758(6) .1976(6) .076(3)
N(3) .7065(6) .0242(5) .5009(6) .067(3)
N(4) .6839(7) -.1262(6) .2955(6) .076(3)
C(37) .7997(7) .2371(6) .0587(7) .049(3)
C(38) .8047(7) .3163(6) .1739(6) .053(3)
C(39) .7891(7) .2431(6) .1431(6) .041(3)
C(40) .7659(7) .1862(5) .1917(6) .037(3)
C(41) .7555(7) .1977(6) .2777(6) .046(3)
C(42) .7371(6) .1413(5) .3265(6) .042(3)
C(43) .7261(7) .0673(5) .2940(6) .042(3)
C(44) .7108(7) .0085(6) .3455(6) .047(3)
C(45) .7062(7) .0175(6) .4306(7) .052(3)
C(46) .6982(7) -.0659(6) .3173(7) .057(3)
C(47) .7342(6) .0565(6) .2069(6) .044(3)
C(48) .7528(6) .1131(5) .1573(6) .042(3)
N(5) .1749(7) .1630(6) .5017(7) .090(4)
N(6) .1696(7) .3505(6) .3324(6) .079(3)
N(7) .3284(6) .0671(5) -.0277(6) .073(3)
N(8) .3324(6) -.1181(5) .1459(5) .064(3)
C(49) .1838(7) .1847(6) .4370(7) .061(3)
C(50) .1832(7) .2888(7) .3443(6) .055(3)
C(51) .1976(7) .2113(6) .3567(6) .045(3)
C(52) .2249(7) .1645(6) .2983(6) .046(3)
C(53) .2396(6) .1922(6) .2184(6) .045(3)
C(54) .2649(6) .1472(5) .1603(6) .041(3)
C(55) .2794(6) .0682(5) .1780(6) .036(3)
C(56) .3051(7) .0219(6) .1185(6) .043(3)
C(57) .3176(7) .0465(6) .0362(7) .052(3)
C(58) .3180(7) -.0566(6) .1337(6) .045(3)
C(59) .2645(6) .0415(6) .2583(6) .045(3)
C(60) .2396(7) .0871(6) .3166(6) .049(3)
H(2) .6050(8) .2391(6) -.0401(7) ?
H(3) .6279(7) .3620(6) .0261(7) ?
H(4) .6097(7) .3803(6) .1723(6) ?
H(5) .5585(7) .2791(5) .2563(6) ?
H(10) .4418(7) .2689(5) .2706(6) ?
H(11) .3811(7) .3271(6) .3879(6) ?
H(12) .3710(7) .2553(6) .5157(7) ?
H(13) .3988(7) .1231(6) .5227(7) ?
H(16) .5068(6) -.0743(6) .2623(6) ?
H(17) .5299(6) -.0474(5) .1171(6) ?
H(20) .1258(7) .0301(6) -.0681(7) ?
H(21) .1421(7) -.0987(6) -.0144(7) ?
H(22) .1191(7) -.1257(6) .1321(6) ?
H(23) .0689(7) -.0266(6) .2201(6) ?
H(28) -.0445(6) -.0220(5) .2363(6) ?
H(29) -.0974(8) -.0867(7) .3532(7) ?
H(30) -.1080(8) -.0190(7) .4880(8) ?
H(31) -.0821(8) .1154(7) .4906(8) ?
H(34) -.0017(7) .3245(7) .2320(7) ?
H(35) .0329(8) .3037(7) .0942(8) ?
H(41) .7621(7) .2534(6) .3028(6) ?
H(42) .7299(6) .1513(5) .3912(6) ?
H(47) .7243(6) .0016(6) .1802(6) ?
H(48) .7582(6) .1046(5) .0920(6) ?
H(53) .2309(6) .2507(6) .2047(6) ?
H(54) .2751(6) .1686(5) .0998(6) ?
H(59) .2750(6) -.0167(6) .2726(6) ?
H(60) .2301(7) .0661(6) .3774(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) S(1) 1.731(11)
C(14) S(2) 1.733(11)
C(2) C(1) 1.410(14)
C(3) C(2) 1.367(14)
C(5) C(4) 1.381(13)
C(7) C(6) 1.447(12)
C(18) C(7) 1.391(12)
C(15) C(8) 1.385(14)
C(14) C(9) 1.404(13)
C(12) C(11) 1.392(14)
C(14) C(13) 1.411(14)
C(17) C(16) 1.351(12)
C(19) S(3) 1.732(12)
C(32) S(4) 1.720(14)
C(20) C(19) 1.360(14)
C(21) C(20) 1.368(15)
C(23) C(22) 1.382(13)
C(25) C(24) 1.453(14)
C(36) C(25) 1.449(14)
C(33) C(26) 1.444(16)
C(32) C(27) 1.404(15)
C(30) C(29) 1.417(15)
C(32) C(31) 1.354(15)
C(35) C(34) 1.307(15)
C(37) N(1) 1.149(11)
C(45) N(3) 1.142(11)
C(39) C(37) 1.398(14)
C(40) C(39) 1.366(13)
C(48) C(40) 1.432(13)
C(43) C(42) 1.434(13)
C(47) C(43) 1.441(13)
C(46) C(44) 1.419(15)
C(49) N(5) 1.141(12)
C(57) N(7) 1.129(11)
C(51) C(49) 1.422(15)
C(52) C(51) 1.372(13)
C(60) C(52) 1.434(14)
C(55) C(54) 1.460(13)
C(59) C(55) 1.429(13)
C(18) S(1) 1.746(10)
C(15) S(2) 1.754(10)
C(6) C(1) 1.403(13)
C(4) C(3) 1.383(13)
C(6) C(5) 1.420(13)
C(8) C(7) 1.401(12)
C(9) C(8) 1.469(13)
C(10) C(9) 1.396(13)
C(11) C(10) 1.372(13)
C(13) C(12) 1.333(14)
C(16) C(15) 1.415(13)
C(18) C(17) 1.387(13)
C(36) S(3) 1.688(12)
C(33) S(4) 1.726(12)
C(24) C(19) 1.398(13)
C(22) C(21) 1.408(14)
C(24) C(23) 1.421(14)
C(26) C(25) 1.399(14)
C(27) C(26) 1.423(13)
C(28) C(27) 1.408(14)
C(29) C(28) 1.373(14)
C(31) C(30) 1.371(16)
C(34) C(33) 1.374(15)
C(36) C(35) 1.411(15)
C(38) N(2) 1.148(12)
C(46) N(4) 1.155(12)
C(39) C(38) 1.418(14)
C(41) C(40) 1.432(13)
C(42) C(41) 1.337(13)
C(44) C(43) 1.383(13)
C(45) C(44) 1.395(14)
C(48) C(47) 1.349(13)
C(50) N(6) 1.142(12)
C(58) N(8) 1.140(11)
C(51) C(50) 1.422(15)
C(53) C(52) 1.429(13)
C(54) C(53) 1.336(13)
C(56) C(55) 1.371(13)
C(57) C(56) 1.436(14)
