#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006593.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_2006593 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1458 _journal_page_last 1459 _publ_section_title ; Enantiomerically Pure Schiff Base Ligand ; loop_ _publ_author_name 'Adnan S. Abu-Surrah' 'Timo V. Laine' 'Timo Repo' 'Riad Fawzi' 'Manfred Steimann' 'Bernhard Rieger' _chemical_formula_sum 'C26 H24 N4' _chemical_formula_weight 392.49 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.9320(10) _cell_length_b 15.120(5) _cell_length_c 23.564(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2114.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.233 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0318 _refine_ls_wR_factor_obs .0677 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .3334(3) 1.00319(10) -.18111(7) .0360(4) Uani d . 1 . N N2 .4055(3) 1.21797(9) -.12507(6) .0324(3) Uani d . 1 . N N3 -.0119(3) .88630(9) -.13283(7) .0375(4) Uani d . 1 . N N4 .0583(3) .83813(9) .01273(7) .0329(4) Uani d . 1 . N C1 .1041(3) .87008(11) -.18645(8) .0334(4) Uani d . 1 . C H1B .2404(3) .83742(11) -.17986(8) .060 Uiso d R 1 . H C2 -.0525(4) .81516(12) -.22391(9) .0426(5) Uani d . 1 . C H2B -.1946(4) .84529(12) -.22639(9) .060 Uiso d R 1 . H H2C -.0787(4) .75844(12) -.20683(9) .060 Uiso d R 1 . H C3 .0378(4) .80333(12) -.28380(9) .0449(5) Uani d . 1 . C H3B -.0670(4) .76995(12) -.30628(9) .060 Uiso d R 1 . H H3C .1765(4) .77079(12) -.28181(9) .060 Uiso d R 1 . H C4 .0818(4) .89320(12) -.31080(8) .0430(5) Uani d . 1 . C H4B -.0572(4) .92539(12) -.31371(8) .060 Uiso d R 1 . H H4C .1417(4) .88532(12) -.34831(8) .060 Uiso d R 1 . H C5 .2480(4) .94542(13) -.27502(8) .0405(5) Uani d . 1 . C H5A .2765(4) 1.00200(13) -.29204(8) .060 Uiso d R 1 . H H5B .3880(4) .91368(13) -.27348(8) .060 Uiso d R 1 . H C6 .1601(3) .95854(11) -.21457(8) .0334(4) Uani d . 1 . C H6A .0264(3) .99425(11) -.21581(8) .060 Uiso d R 1 . H C7 .3045(3) 1.08423(11) -.17029(8) .0326(4) Uani d . 1 . C H7A .1700(3) 1.11301(11) -.18343(8) .060 Uiso d R 1 . H C8 .6793(3) 1.09965(11) -.12188(7) .0319(4) Uani d . 1 . C H8A .7181(3) 1.04027(11) -.13247(7) .060 Uiso d R 1 . H C9 .8238(3) 1.14949(11) -.09076(7) .0315(4) Uani d . 1 . C H9A .9677(3) 1.12621(11) -.07961(7) .060 Uiso d R 1 . H C10 .9005(3) 1.29207(12) -.04189(8) .0330(4) Uani d . 1 . C H10A 1.0463(3) 1.27131(12) -.03022(8) .060 Uiso d R 1 . H C11 .8289(4) 1.37468(12) -.02631(8) .0384(4) Uani d . 1 . C H11A .9205(4) 1.41108(12) -.00217(8) .060 Uiso d R 1 . H C12 .6183(3) 1.40588(11) -.04453(8) .0387(5) Uani d . 1 . C H12A .5707(3) 1.46460(11) -.03470(8) .060 Uiso d R 1 . H C13 .4818(3) 1.35502(10) -.07786(8) .0343(4) Uani d . 1 . C H13A .3383(3) 1.37733(10) -.09012(8) .060 Uiso d R 1 . H C14 .5502(3) 1.26839(10) -.09344(7) .0288(4) Uani d . 1 . C C15 .7619(3) 1.23716(11) -.07537(7) .0285(4) Uani d . 1 . C C16 .4704(3) 1.13633(10) -.13796(7) .0300(4) Uani d . 1 . C C17 .0659(3) .85286(11) -.08774(8) .0343(4) Uani d . 1 . C H17A .2042(3) .81994(11) -.08895(8) .060 Uiso d R 1 . H C18 -.2774(3) .89597(12) -.03174(9) .0387(5) Uani d . 1 . C H18A -.3553(3) .90954(12) -.06637(9) .060 Uiso d R 1 . H C19 -.3787(3) .90722(12) .01924(9) .0403(5) Uani d . 1 . C H19A -.5293(3) .93034(12) .02101(9) .060 Uiso d R 1 . H C20 -.3517(4) .89981(12) .12493(9) .0446(5) Uani d . 1 . C H20A -.4988(4) .92536(12) .12925(9) .060 Uiso d R 1 . H C21 -.2320(4) .87623(13) .17175(9) .0484(5) Uani d . 1 . C H21A -.2923(4) .88808(13) .20879(9) .060 Uiso d R 1 . H C22 -.0206(4) .83656(12) .16632(9) .0453(5) Uani d . 1 . C H22A .0599(4) .81776(12) .19954(9) .060 Uiso d R 1 . H C23 .0717(4) .82289(12) .11381(8) .0388(5) Uani d . 1 . C H23A .2177(4) .79604(12) .11020(8) .060 Uiso d R 1 . H C24 -.0452(3) .84902(11) .06432(8) .0339(4) Uani d . 1 . C C25 -.2624(3) .88603(11) .06980(9) .0356(4) Uani d . 1 . C C26 -.0542(3) .86300(10) -.03298(8) .0331(4) Uani d . 1 . C 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 .0388(9) .0283(7) .0410(9) .0004(7) -.0050(7) -.0046(7) N2 .0354(8) .0263(7) .0356(8) .0011(6) -.0029(7) -.0030(6) N3 .0389(9) .0324(7) .0413(9) .0020(7) .0000(8) -.0005(7) N4 .0321(8) .0273(7) .0394(9) -.0005(6) -.0002(7) -.0010(6) C1 .0359(10) .0260(8) .0382(10) .0028(8) -.0022(8) -.0020(8) C2 .0491(13) .0283(9) .0506(12) -.0044(9) -.0083(10) .0017(8) C3 .0548(14) .0326(9) .0473(11) -.0031(9) -.0114(11) -.0101(9) C4 .0583(13) .0369(10) .0339(10) .0017(10) -.0073(10) -.0046(8) C5 .0456(12) .0337(9) .0421(11) -.0038(8) .0013(9) -.0019(9) C6 .0373(10) .0246(8) .0384(10) .0004(8) -.0051(8) -.0028(8) C7 .0355(11) .0272(9) .0350(10) .0027(8) -.0007(8) -.0025(7) C8 .0363(10) .0266(8) .0327(10) .0020(7) .0015(8) -.0017(7) C9 .0304(10) .0334(9) .0306(9) .0031(8) .0015(8) .0024(8) C10 .0320(10) .0362(9) .0308(9) -.0051(8) -.0020(8) .0033(8) C11 .0480(11) .0347(9) .0324(9) -.0112(8) -.0053(9) -.0021(8) C12 .0488(12) .0249(8) .0425(11) -.0024(8) .0020(10) -.0027(8) C13 .0347(10) .0270(8) .0413(10) .0015(8) -.0022(8) -.0017(8) C14 .0331(10) .0241(7) .0291(9) -.0021(7) -.0001(8) .0011(7) C15 .0314(9) .0289(8) .0251(9) -.0019(7) .0018(7) .0020(7) C16 .0331(10) .0262(8) .0308(8) -.0008(7) .0001(8) -.0015(7) C17 .0339(10) .0260(8) .0429(10) .0004(8) -.0018(9) -.0025(8) C18 .0355(10) .0295(9) .0510(12) .0014(8) -.0006(9) .0059(8) C19 .0334(10) .0293(9) .0582(13) .0034(8) .0071(10) .0047(9) C20 .0426(11) .0328(9) .0583(14) -.0021(8) .0155(10) -.0048(9) C21 .0589(14) .0420(11) .0443(12) -.0073(11) .0141(11) -.0058(9) C22 .0524(14) .0401(10) .0433(11) -.0070(10) .0007(10) -.0015(9) C23 .0386(12) .0339(9) .0438(11) .0002(8) .0021(10) -.0024(8) C24 .0351(10) .0227(8) .0439(10) -.0052(7) .0029(8) -.0021(7) C25 .0367(10) .0226(8) .0476(11) -.0034(7) .0083(9) -.0008(8) C26 .0356(10) .0205(7) .0431(10) -.0042(7) .0003(8) -.0006(7) 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 C7 . 1.263(2) yes N1 C6 . 1.461(2) yes N2 C16 . 1.328(2) ? N2 C14 . 1.369(2) ? N3 C17 . 1.264(2) yes N3 C1 . 1.460(2) yes N4 C26 . 1.322(2) ? N4 C24 . 1.372(3) ? C1 C2 . 1.527(3) ? C1 C6 . 1.529(2) yes C2 C3 . 1.520(3) ? C3 C4 . 1.523(3) ? C4 C5 . 1.518(3) ? C5 C6 . 1.530(3) ? C7 C16 . 1.473(2) yes C8 C9 . 1.357(3) ? C8 C16 . 1.409(3) ? C9 C15 . 1.423(2) ? C10 C11 . 1.370(3) ? C10 C15 . 1.410(2) ? C11 C12 . 1.403(3) ? C12 C13 . 1.365(3) ? C13 C14 . 1.419(2) ? C14 C15 . 1.408(2) ? C17 C26 . 1.482(3) yes C18 C19 . 1.354(3) ? C18 C26 . 1.415(3) ? C19 C25 . 1.413(3) ? C20 C21 . 1.359(3) ? C20 C25 . 1.418(3) ? C21 C22 . 1.396(3) ? C22 C23 . 1.369(3) ? C23 C24 . 1.413(3) ? C24 C25 . 1.411(3) ? _cod_database_code 2006593