#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200636.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200636 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o950 _journal_page_last o952 _publ_section_title ; Octafluoronaphthalene--1,8-diaminonaphthalene (1/1) ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Batsanov, Andrei S.' 'Collings, Jonathan C.' 'Howard, Judith A. K.' 'Marder, Todd B.' _chemical_formula_moiety 'C10 F8, C10 H10 N2' _chemical_formula_sum 'C20 H10 F8 N2' _chemical_formula_iupac 'C10 F8, C10 H10 N2' _chemical_formula_weight 430.30 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.3090(10) _cell_length_b 8.5410(10) _cell_length_c 13.4120(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.890(10) _cell_angle_gamma 90.00 _cell_volume 831.21(16) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.719 _diffrn_ambient_temperature 120(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .4880(3) .6679(2) .14591(15) .0191(4) Uani d . 1 . . C C2 .5736(3) .7814(2) .20627(16) .0209(4) Uani d . 1 . . C C3 .6344(3) .7500(2) .30716(16) .0209(4) Uani d . 1 . . C C4 .6113(3) .6045(2) .34654(15) .0198(4) Uani d . 1 . . C C5 .4895(3) .3325(2) .32491(15) .0207(4) Uani d . 1 . . C C6 .4026(3) .2189(2) .26514(17) .0214(4) Uani d . 1 . . C C7 .3439(3) .2495(2) .16366(16) .0210(4) Uani d . 1 . . C C8 .3687(3) .3944(2) .12439(15) .0196(4) Uani d . 1 . . C C9 .4582(3) .5159(2) .18366(14) .0174(4) Uani d . 1 . . C C10 .5216(3) .4835(2) .28690(15) .0174(4) Uani d . 1 . . C F1 .43168(17) .70269(16) .04966(9) .0276(3) Uani d . 1 . . F F2 .60029(17) .92489(15) .17016(9) .0268(3) Uani d . 1 . . F F3 .71630(17) .86499(15) .36456(9) .0278(3) Uani d . 1 . . F F4 .67412(18) .57857(16) .44334(9) .0282(3) Uani d . 1 . . F F5 .54090(18) .29900(15) .42232(9) .0282(3) Uani d . 1 . . F F6 .37167(17) .07699(15) .30315(10) .0299(3) Uani d . 1 . . F F7 .26213(17) .13435(15) .10652(10) .0287(3) Uani d . 1 . . F F8 .30499(17) .41987(16) .02788(8) .0259(3) Uani d . 1 . . F C11 -.0138(3) .3281(2) .32066(16) .0202(4) Uani d . 1 . . C C12 -.0915(3) .2169(3) .25333(17) .0238(4) Uani d . 1 . . C H12 -.115(4) .117(4) .282(2) .037(7) Uiso d . 1 . . H C13 -.1409(3) .2532(3) .15134(17) .0258(5) Uani d . 1 . . C H13 -.195(4) .178(4) .107(2) .042(8) Uiso d . 1 . . H C14 -.1175(3) .4012(3) .11670(17) .0238(4) Uani d . 1 . . C H14 -.149(4) .424(4) .049(2) .031(7) Uiso d . 1 . . H C15 -.0126(3) .6747(3) .14585(18) .0253(5) Uani d . 1 . . C H15 -.055(4) .698(4) .079(2) .037(8) Uiso d . 1 . . H C16 .0673(3) .7881(3) .20902(19) .0283(5) Uani d . 1 . . C H16 .074(4) .895(4) .183(2) .037(8) Uiso d . 1 . . H C17 .1338(3) .7522(3) .30868(19) .0267(5) Uani d . 1 . . C H17 .196(4) .827(4) .356(2) .037(8) Uiso d . 1 . . H C18 .1183(3) .6029(2) .34760(16) .0213(4) Uani d . 1 . . C C19 .0226(3) .4834(2) .28554(16) .0175(4) Uani d . 1 . . C C20 -.0364(3) .5194(2) .18235(15) .0204(4) Uani d . 1 . . C N11 .0334(3) .2868(2) .42147(15) .0286(4) Uani d . 1 . . N H111 .003(4) .360(3) .468(2) .034(7) Uiso d . 1 . . H H112 -.028(4) .193(4) .435(2) .050(8) Uiso d . 1 . . H N18 .1944(3) .5725(3) .44685(15) .0270(4) Uani d . 1 . . N H181 .232(4) .474(4) .454(3) .054(9) Uiso d . 1 . . H H182 .286(4) .647(4) .470(2) .046(8) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0175(9) .0226(10) .0175(10) .0011(7) .0029(8) .0001(8) C2 .0202(9) .0184(9) .0257(10) -.0017(7) .0086(8) .0010(8) C3 .0174(9) .0209(10) .0244(11) -.0024(8) .0021(8) -.0073(8) C4 .0172(9) .0247(11) .0171(10) .0015(8) .0006(7) -.0011(8) C5 .0180(9) .0222(11) .0214(11) .0018(8) .0007(8) .0021(8) C6 .0202(9) .0144(9) .0298(11) .0015(7) .0040(8) .0010(8) C7 .0177(9) .0197(10) .0257(10) -.0011(8) .0036(8) -.0069(8) C8 .0165(9) .0218(11) .0206(10) .0005(7) .0034(7) -.0025(8) C9 .0137(8) .0207(10) .0181(10) .0011(7) .0032(7) -.0007(8) C10 .0131(8) .0188(10) .0203(10) .0010(7) .0019(8) -.0011(8) F1 .0344(7) .0288(7) .0188(6) -.0053(5) .0000(5) .0040(5) F2 .0340(7) .0186(6) .0287(6) -.0040(5) .0071(5) .0011(5) F3 .0310(7) .0235(6) .0282(7) -.0061(5) .0003(5) -.0085(5) F4 .0316(6) .0303(7) .0206(6) -.0026(5) -.0056(5) -.0004(5) F5 .0321(7) .0258(7) .0254(6) .0015(5) -.0025(5) .0082(5) F6 .0333(7) .0168(6) .0400(8) -.0018(5) .0062(6) .0065(5) F7 .0298(6) .0216(6) .0341(7) -.0062(5) .0018(5) -.0091(5) F8 .0288(6) .0299(6) .0181(6) -.0026(5) -.0004(5) -.0041(5) C11 .0152(9) .0206(10) .0248(11) .0005(7) .0032(8) .0007(8) C12 .0209(9) .0174(9) .0329(12) -.0014(8) .0026(8) -.0009(9) C13 .0201(10) .0261(11) .0303(12) -.0012(9) -.0010(8) -.0069(9) C14 .0194(10) .0294(12) .0219(10) .0011(8) -.0003(8) -.0018(9) C15 .0216(10) .0253(11) .0293(12) .0030(8) .0048(9) .0063(9) C16 .0270(10) .0183(10) .0417(13) .0005(8) .0128(10) .0061(9) C17 .0208(10) .0194(10) .0414(14) -.0045(8) .0096(9) -.0079(9) C18 .0166(8) .0235(11) .0248(10) -.0006(7) .0064(7) -.0068(8) C19 .0138(8) .0176(9) .0212(10) -.0003(7) .0022(8) -.0031(8) C20 .0158(9) .0216(10) .0244(11) .0021(8) .0044(8) .0012(8) N11 .0347(10) .0256(10) .0255(9) -.0030(8) .0030(8) .0059(8) N18 .0258(9) .0290(10) .0263(10) -.0034(8) .0030(7) -.0084(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 F1 . 1.340(2) ? C1 C2 . 1.366(3) ? C1 C9 . 1.419(3) ? C2 F2 . 1.341(2) ? C2 C3 . 1.399(3) ? C3 F3 . 1.344(2) ? C3 C4 . 1.368(3) ? C4 F4 . 1.343(2) ? C4 C10 . 1.419(3) ? C5 F5 . 1.346(2) ? C5 C6 . 1.365(3) ? C5 C10 . 1.417(3) ? C6 F6 . 1.345(2) ? C6 C7 . 1.402(3) ? C7 F7 . 1.342(2) ? C7 C8 . 1.365(3) ? C8 F8 . 1.340(2) ? C8 C9 . 1.419(3) ? C9 C10 . 1.433(3) ? C11 C12 . 1.385(3) ? C11 N11 . 1.400(3) ? C11 C19 . 1.443(3) ? C12 C13 . 1.407(3) ? C12 H12 . .96(3) ? C13 C14 . 1.365(3) ? C13 H13 . .93(3) ? C14 C20 . 1.422(3) ? C14 H14 . .93(3) ? C15 C16 . 1.370(3) ? C15 C20 . 1.432(3) ? C15 H15 . .93(3) ? C16 C17 . 1.400(4) ? C16 H16 . .98(3) ? C17 C18 . 1.387(3) ? C17 H17 . .98(3) ? C18 N18 . 1.404(3) ? C18 C19 . 1.444(3) ? C19 C20 . 1.433(3) ? N11 H111 . .93(3) ? N11 H112 . .95(3) ? N18 H181 . .89(4) ? N18 H182 . .95(3) ? _cod_database_code 2200636