#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011296.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_2011296 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1142 _journal_page_last 1143 _publ_section_title ; 4'-Vinyl-2,2':6',2''-terpyridine ; loop_ _publ_author_name 'Liu, Xiaoming' 'Kilner, Colin A.' 'Thornton-Pett, Mark' 'Halcrow, Malcolm A.' _chemical_formula_moiety 'C17 H13 N3' _chemical_formula_sum 'C17 H13 N3' _chemical_formula_weight 259.30 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 7.9476(2) _cell_length_b 11.5546(3) _cell_length_c 29.4257(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2702.20(12) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.275 _diffrn_ambient_temperature 150(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 N1 .11351(15) .63412(10) .10094(4) .0371(3) Uani d . 1 . . N C2 .11929(17) .54003(12) .07399(5) .0349(3) Uani d . 1 . . C C3 .04888(18) .43444(13) .08620(5) .0374(3) Uani d . 1 . . C H3 .0541(18) .3694(13) .0645(5) .037(4) Uiso d . 1 . . H C4 -.03288(18) .42401(13) .12804(5) .0397(4) Uani d . 1 . . C C5 -.04299(19) .52254(14) .15501(5) .0421(4) Uani d . 1 . . C H5 -.097(2) .5187(13) .1838(6) .046(4) Uiso d . 1 . . H C6 .03330(18) .62459(13) .14113(5) .0388(4) Uani d . 1 . . C C7 .20661(17) .55401(11) .02958(5) .0342(3) Uani d . 1 . . C N8 .22931(16) .45608(10) .00554(4) .0403(3) Uani d . 1 . . N C9 .3114(2) .46491(14) -.03393(5) .0446(4) Uani d . 1 . . C H9 .325(2) .3943(15) -.0512(6) .050(4) Uiso d . 1 . . H C10 .3737(2) .56747(15) -.05100(5) .0460(4) Uani d . 1 . . C H10 .430(2) .5674(14) -.0797(6) .052(5) Uiso d . 1 . . H C11 .3488(2) .66726(14) -.02642(5) .0441(4) Uani d . 1 . . C H11 .390(2) .7436(15) -.0368(6) .052(4) Uiso d . 1 . . H C12 .26260(19) .66111(13) .01435(5) .0391(4) Uani d . 1 . . C H12 .2470(19) .7287(14) .0326(5) .042(4) Uiso d . 1 . . H C13 .03053(19) .73034(14) .17016(5) .0427(4) Uani d . 1 . . C N14 -.04703(18) .71973(13) .21089(4) .0535(4) Uani d . 1 . . N C15 -.0578(3) .81609(19) .23649(6) .0613(5) Uani d . 1 . . C H15 -.107(3) .8048(16) .2666(7) .071(6) Uiso d . 1 . . H C16 .0045(3) .92223(19) .22361(6) .0639(5) Uani d . 1 . . C H16 -.011(2) .9919(16) .2438(7) .074(6) Uiso d . 1 . . H C17 .0891(2) .93078(16) .18251(7) .0558(5) Uani d . 1 . . C H17 .135(2) 1.0037(18) .1732(6) .070(6) Uiso d . 1 . . H C18 .1020(2) .83315(14) .15556(6) .0467(4) Uani d . 1 . . C H18 .158(2) .8369(13) .1263(6) .044(4) Uiso d . 1 . . H C19 -.1059(2) .31411(15) .14391(6) .0485(4) Uani d . 1 . . C H19 -.193(3) .3249(16) .1693(7) .075(6) Uiso d . 1 . . H C20 -.0585(2) .21034(16) .13078(6) .0526(4) Uani d . 1 . . C H20A -.109(2) .1377(16) .1435(6) .057(5) Uiso d . 1 . . H H20B .032(3) .1976(15) .1070(7) .069(6) 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 N1 .0368(6) .0400(6) .0344(6) .0051(5) -.0002(5) .0011(5) C2 .0318(7) .0388(7) .0340(7) .0050(6) -.0010(6) .0032(6) C3 .0363(8) .0402(8) .0355(7) .0001(6) .0000(6) .0028(6) C4 .0347(8) .0469(8) .0376(8) -.0008(7) -.0005(6) .0077(6) C5 .0386(8) .0554(9) .0321(8) .0031(7) .0034(6) .0047(7) C6 .0362(8) .0466(8) .0336(7) .0070(7) -.0017(6) .0014(6) C7 .0308(7) .0368(7) .0349(7) .0036(6) .0007(6) .0030(6) N8 .0428(7) .0403(7) .0379(7) .0027(6) .0049(5) -.0002(5) C9 .0463(9) .0500(9) .0374(8) .0032(7) .0049(7) -.0033(7) C10 .0408(8) .0614(10) .0358(8) .0019(8) .0062(7) .0052(7) C11 .0405(8) .0482(9) .0437(9) -.0037(7) .0026(7) .0104(7) C12 .0384(8) .0388(8) .0402(8) -.0003(7) .0014(6) .0024(6) C13 .0401(8) .0529(9) .0351(8) .0114(7) -.0043(6) -.0032(7) N14 .0593(9) .0668(9) .0344(7) .0150(7) -.0014(6) -.0044(6) C15 .0673(12) .0805(14) .0363(9) .0217(11) -.0048(8) -.0118(9) C16 .0721(12) .0704(13) .0493(11) .0234(10) -.0180(9) -.0215(9) C17 .0573(11) .0542(10) .0559(11) .0097(9) -.0144(8) -.0126(9) C18 .0439(9) .0518(9) .0443(9) .0078(8) -.0058(7) -.0059(7) C19 .0451(9) .0577(10) .0427(9) -.0090(8) .0034(7) .0091(7) C20 .0567(10) .0510(10) .0501(10) -.0132(9) -.0013(8) .0094(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 N1 C2 . 1.3464(18) ? N1 C6 . 1.3481(18) ? C2 C3 . 1.390(2) ? C2 C7 . 1.4882(19) ? C3 H3 . .987(15) ? C3 C4 . 1.397(2) ? C4 C5 . 1.390(2) ? C4 C19 . 1.472(2) ? C5 H5 . .951(16) ? C5 C6 . 1.387(2) ? C6 C13 . 1.491(2) ? C7 N8 . 1.3466(17) ? C7 C12 . 1.3894(19) ? N8 C9 . 1.3359(19) ? C9 H9 . .967(17) ? C9 C10 . 1.379(2) ? C10 H10 . .956(18) ? C10 C11 . 1.375(2) ? C11 H11 . .989(18) ? C11 C12 . 1.383(2) ? C12 H12 . .956(16) ? C13 N14 . 1.3534(19) ? C13 C18 . 1.385(2) ? N14 C15 . 1.347(2) ? C15 H15 . .98(2) ? C15 C16 . 1.376(3) ? C16 H16 . 1.01(2) ? C16 C17 . 1.387(3) ? C17 H17 . .96(2) ? C17 C18 . 1.383(2) ? C18 H18 . .972(17) ? C19 H19 . 1.03(2) ? C19 C20 . 1.315(2) ? C20 H20A . 1.004(19) ? C20 H20B . 1.01(2) ?