#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009128.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_2009128 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; 1,8-Bis(dimethylamino)naphthalene bis[6-fluoro-2-(trifluoromethyl)-4-quinolinol] acetonitrile solvate ; loop_ _publ_author_name 'Vergeer, Peter' 'Kooijman, Huub' 'Schreurs, Antoine M.M.' 'Kroon, Jan' 'Grech, Eugeniusz' _chemical_formula_moiety 'C14 H19 N2 +, C10 H4 F4 N O -, C10 H5 F4 N O, C2 H3 N' _chemical_formula_sum 'C36 H31 F8 N5 O2' _chemical_formula_weight 717.66 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 9.8833(10) _cell_length_b 17.9581(10) _cell_length_c 19.2752(10) _cell_angle_alpha 90 _cell_angle_beta 90.578(10) _cell_angle_gamma 90 _cell_volume 3420.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.393 _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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol N1 .5843(2) .34993(11) .20020(10) .0203(7) Uani 1.000 N C1 .5854(2) .26869(14) .20161(12) .0205(8) Uani 1.000 C C2 .50000 .2318(2) .25000 .0200(11) Uani 1.000 C C3 .50000 .1522(2) .25000 .0268(12) Uani 1.000 C C4 .5849(3) .11379(16) .20353(15) .0341(10) Uani 1.000 C C5 .6651(3) .15108(17) .15793(15) .0345(10) Uani 1.000 C C6 .6643(3) .22865(17) .15707(14) .0294(9) Uani 1.000 C C7 .7190(3) .38249(19) .21569(18) .0366(10) Uani 1.000 C C8 .5267(3) .37917(17) .13400(14) .0289(9) Uani 1.000 C F1 .18120(15) -.00102(8) .04120(8) .0338(5) Uani 1.000 F F2 .21310(15) .44581(8) .10992(9) .0410(6) Uani 1.000 F F3 .03543(17) .42841(9) .16896(9) .0461(6) Uani 1.000 F F4 .0197(2) .46306(9) .06280(10) .0585(7) Uani 1.000 F O2 -.15911(17) .20544(10) .01207(9) .0260(6) Uani 1.000 O N2 .1902(2) .29867(11) .09932(10) .0199(6) Uani 1.000 N C9 .1827(2) .22432(14) .08325(11) .0183(8) Uani 1.000 C C10 .2980(3) .17937(14) .09611(13) .0229(8) Uani 1.000 C C11 .2964(3) .10505(14) .08219(13) .0244(8) Uani 1.000 C C12 .1788(3) .07354(13) .05466(12) .0225(8) Uani 1.000 C C13 .0644(3) .11280(14) .04118(12) .0211(8) Uani 1.000 C C14 .0648(2) .19027(13) .05448(11) .0178(8) Uani 1.000 C C15 -.0504(2) .23654(14) .03888(11) .0200(8) Uani 1.000 C C16 -.0381(3) .31170(15) .05393(12) .0217(8) Uani 1.000 C C17 .0814(2) .33816(14) .08403(12) .0199(8) Uani 1.000 C C18 .0887(3) .41870(15) .10527(13) .0260(9) Uani 1.000 C H1 .522(7) .364(3) .238(4) .0410 Uiso .500 H H4 .584(3) .0611(17) .2063(14) .0410 Uiso 1.000 H H5 .721(3) .1241(16) .1263(15) .0410 Uiso 1.000 H H6 .718(3) .2549(16) .1265(14) .0350 Uiso 1.000 H H7A .753(3) .3622(18) .2599(18) .0550 Uiso 1.000 H H7B .710(3) .4382(19) .2209(16) .0550 Uiso 1.000 H H7C .784(3) .3706(17) .1788(17) .0550 Uiso 1.000 H H8A .586(3) .3666(16) .0946(16) .0430 Uiso 1.000 H H8B .518(3) .4337(18) .1384(15) .0430 Uiso 1.000 H H8C .442(3) .3554(17) .1277(15) .0430 Uiso 1.000 H H2 -.219(7) .236(4) .001(4) .0390 Uiso .500 H H10 .378(3) .2019(14) .1148(13) .0280 Uiso 1.000 H H11 .371(3) .0740(15) .0919(13) .0290 Uiso 1.000 H H13 -.014(3) .0881(14) .0202(13) .0250 Uiso 1.000 H H16 -.109(3) .3454(14) .0436(13) .0260 Uiso 1.000 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 N1 .0192(12) .0225(12) .0191(11) -.0043(9) .0013(9) -.0016(9) C1 .0152(13) .0257(14) .0205(13) .0008(11) -.0060(10) -.0031(11) C2 .0146(18) .026(2) .0192(18) .0000 -.0095(14) .0000 C3 .028(2) .024(2) .028(2) .0000 -.0173(17) .0000 C4 .0458(19) .0189(15) .0372(17) .0089(13) -.0159(14) -.0082(13) C5 .0345(18) .0355(18) .0335(17) .0142(14) -.0064(13) -.0145(14) C6 .0250(16) .0387(18) .0244(14) .0049(13) .0000(11) -.0043(13) C7 .0239(16) .042(2) .0440(18) -.0113(14) .0007(14) -.0117(16) C8 .0366(17) .0291(17) .0211(14) -.0017(13) .0024(13) .0040(12) F1 .0360(10) .0173(8) .0480(10) -.0006(7) -.0062(7) -.0040(7) F2 .0312(10) .0221(9) .0697(12) -.0035(7) .0031(8) -.0057(8) F3 .0520(11) .0390(10) .0476(10) -.0096(8) .0175(9) -.0225(8) F4 .0801(15) .0293(10) .0654(12) .0238(9) -.0392(11) -.0051(9) O2 .0144(10) .0366(12) .0269(10) .0036(8) -.0059(8) -.0087(9) N2 .0181(11) .0191(11) .0226(11) .0008(9) -.0020(8) -.0018(9) C9 .0173(13) .0233(14) .0144(12) .0002(10) -.0015(10) .0009(10) C10 .0167(14) .0267(15) .0253(14) .0009(11) -.0058(11) -.0028(12) C11 .0214(15) .0202(14) .0314(15) .0036(11) -.0058(11) .0016(11) C12 .0269(15) .0169(14) .0236(13) -.0022(11) -.0002(11) -.0019(11) C13 .0195(14) .0275(15) .0164(12) -.0058(11) -.0022(10) -.0024(11) C14 .0150(13) .0251(14) .0134(12) .0005(10) .0003(9) .0003(10) C15 .0149(13) .0319(15) .0133(12) .0020(11) -.0006(10) -.0029(11) C16 .0168(14) .0262(15) .0222(13) .0081(11) -.0012(10) -.0017(11) C17 .0172(14) .0238(14) .0188(13) .0038(11) .0000(10) -.0014(11) C18 .0226(15) .0250(15) .0304(15) .0040(12) -.0058(12) -.0020(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C12 . . 1.364(3) no F2 C18 . . 1.325(3) no F3 C18 . . 1.352(3) no F4 C18 . . 1.326(3) no O2 C15 . . 1.312(3) yes O2 H2 . . .83(7) no N1 C8 . . 1.488(3) yes N1 C7 . . 1.482(4) yes N1 C1 . . 1.459(3) yes N1 H1 . . .99(7) no N2 C17 . . 1.319(3) yes N2 C9 . . 1.372(3) yes C1 C2 . . 1.427(3) no C1 C6 . . 1.370(4) no C2 C3 . . 1.429(5) no C3 C4 . . 1.413(3) no C4 C5 . . 1.365(4) no C5 C6 . . 1.393(4) no C4 H4 . . .95(3) no C5 H5 . . .96(3) no C6 H6 . . .93(3) no C7 H7A . . .98(3) no C7 H7B . . 1.01(3) no C7 H7C . . .99(3) no C8 H8B . . .99(3) no C8 H8C . . .95(3) no C8 H8A . . .99(3) no C9 C14 . . 1.423(3) no C9 C10 . . 1.416(4) no C10 C11 . . 1.361(4) no C11 C12 . . 1.393(4) no C12 C13 . . 1.355(4) no C13 C14 . . 1.415(3) no C14 C15 . . 1.439(3) no C15 C16 . . 1.386(4) no C16 C17 . . 1.394(4) no C17 C18 . . 1.505(4) yes C10 H10 . . .96(3) no C11 H11 . . .94(3) no C13 H13 . . .98(3) no C16 H16 . . .95(3) no