#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011191.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_2011191 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 971 _journal_page_last 975 _publ_section_title ; A combinatorial chemistry approach to new materials for nonlinear optics. I. Structures of five Schiff bases ; loop_ _publ_author_name 'Vladimir N. Nesterov' 'Tatiana V. Timofeeva' 'Oleg Ya. Borbulevych' 'Mikhail Yu. Antipin' 'Ronald D. Clark' _chemical_formula_sum 'C17 H17 N3 O2' _chemical_formula_weight 295.34 _chemical_melting_point 138.0(10) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7910(14) _cell_length_b 10.204(2) _cell_length_c 12.185(2) _cell_angle_alpha 113.20(3) _cell_angle_beta 98.97(3) _cell_angle_gamma 95.53(3) _cell_volume 754.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.299 _diffrn_ambient_temperature 295(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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .4301(3) .7782(2) .3477(2) .0575(5) Uani d . 1 . N N2 -.2314(3) .7066(3) .0780(2) .0681(6) Uani d . 1 . N N3 1.3680(3) .2012(2) .2510(2) .0660(6) Uani d . 1 . N O1 -.3821(3) .7578(2) .0578(2) .0948(7) Uani d . 1 . O O2 -.2091(3) .5847(2) .01351(15) .0870(6) Uani d . 1 . O C1 .2475(3) .8211(2) .3127(2) .0497(6) Uani d . 1 . C C2 .0966(3) .7386(2) .2089(2) .0544(6) Uani d . 1 . C H2 .1103(3) .6466(2) .1559(2) .065 Uiso calc R 1 . H C3 -.0722(3) .7953(2) .1863(2) .0518(6) Uani d . 1 . C C4 -.1004(4) .9294(3) .2608(2) .0689(7) Uani d . 1 . C H4 -.2163(4) .9651(3) .2426(2) .083 Uiso calc R 1 . H C5 .0470(4) 1.0101(3) .3633(2) .0771(8) Uani d . 1 . C H5 .0312(4) 1.1017(3) .4158(2) .092 Uiso calc R 1 . H C6 .2173(3) .9565(2) .3888(2) .0609(7) Uani d . 1 . C H6 .3152(3) 1.0126(2) .4590(2) .073 Uiso calc R 1 . H C7 .4750(3) .6606(2) .2792(2) .0526(6) Uani d . 1 . C H7 .3836(3) .6038(2) .2062(2) .063 Uiso calc R 1 . H C8 .6554(3) .6085(2) .3056(2) .0561(6) Uani d . 1 . C H8 .7467(3) .6623(2) .3793(2) .067 Uiso calc R 1 . H C9 .6980(3) .4848(2) .2279(2) .0576(6) Uani d . 1 . C H9 .5998(3) .4350(2) .1565(2) .069 Uiso calc R 1 . H C10 .8706(3) .4170(2) .2373(2) .0515(6) Uani d . 1 . C C11 .8874(4) .2902(3) .1405(2) .0643(7) Uani d . 1 . C H11 .7850(4) .2522(3) .0704(2) .077 Uiso calc R 1 . H C12 1.0472(3) .2192(3) .1439(2) .0610(7) Uani d . 1 . C H12 1.0505(3) .1350(3) .0766(2) .073 Uiso calc R 1 . H C13 1.2059(3) .2706(2) .2464(2) .0516(6) Uani d . 1 . C C14 1.1904(3) .3975(2) .3449(2) .0586(6) Uani d . 1 . C H14 1.2912(3) .4346(2) .4157(2) .070 Uiso calc R 1 . H C15 1.0301(3) .4675(2) .3389(2) .0581(6) Uani d . 1 . C H15 1.0274(3) .5525(2) .4055(2) .070 Uiso calc R 1 . H C16 1.5241(4) .2490(3) .3610(2) .0756(8) Uani d . 1 . C H16A 1.6207(15) .1845(11) .3478(6) .113 Uiso calc R 1 . H H16B 1.4638(5) .2490(17) .4272(4) .113 Uiso calc R 1 . H H16C 1.5912(17) .3451(8) .3808(9) .113 Uiso calc R 1 . H C17 1.3793(4) .0704(3) .1491(2) .0802(8) Uani d . 1 . C H17A 1.5054(12) .0395(11) .1659(7) .120 Uiso calc R 1 . H H17B 1.371(3) .0884(5) .0770(4) .120 Uiso calc R 1 . H H17C 1.2691(15) -.0039(6) .1364(10) .120 Uiso calc R 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 .0494(12) .0569(12) .0524(11) .0178(10) -.0003(9) .0104(10) N2 .0646(14) .076(2) .0536(13) .0164(12) -.0013(11) .0207(12) N3 .0636(13) .0642(13) .0596(12) .0268(11) .0034(10) .0148(10) O1 .0683(12) .108(2) .0886(14) .0350(12) -.0166(10) .0280(12) O2 .0840(13) .0793(14) .0627(11) .0188(11) -.0116(9) .0024(10) C1 .0488(14) .0484(14) .0466(13) .0108(11) .0044(11) .0158(11) C2 .0559(14) .0485(13) .0521(14) .0140(12) .0070(12) .0145(11) C3 .0459(14) .0571(15) .0490(13) .0107(12) .0017(11) .0211(12) C4 .061(2) .062(2) .075(2) .0244(14) .0018(14) .0211(14) C5 .072(2) .056(2) .082(2) .0239(15) .0028(15) .0091(14) C6 .058(2) .0534(14) .0568(14) .0146(12) .0014(12) .0109(12) C7 .0444(13) .0554(15) .0482(13) .0059(12) .0009(11) .0153(12) C8 .0490(14) .057(2) .0549(14) .0098(12) .0027(11) .0182(12) C9 .0502(14) .061(2) .0531(14) .0116(12) .0013(11) .0181(12) C10 .0464(13) .0503(14) .0532(14) .0119(11) .0069(11) .0175(11) C11 .062(2) .061(2) .0516(14) .0163(13) -.0009(12) .0089(12) C12 .061(2) .0567(15) .0508(14) .0188(13) .0040(12) .0083(12) C13 .0519(14) .0513(14) .0512(13) .0132(12) .0106(11) .0199(11) C14 .0523(15) .0578(15) .0526(14) .0142(12) -.0031(11) .0136(12) C15 .060(2) .0505(14) .0532(14) .0168(12) .0068(12) .0113(11) C16 .070(2) .080(2) .073(2) .0236(15) .0039(14) .0288(15) C17 .087(2) .076(2) .074(2) .042(2) .0175(15) .0205(15) 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 N1 C7 . . 1.261(2) no N1 C1 . . 1.413(2) no N2 O2 . . 1.220(2) no N2 O1 . . 1.227(2) no N2 C3 . . 1.468(3) no N3 C13 . . 1.371(3) no N3 C17 . . 1.440(3) no N3 C16 . . 1.449(3) no C1 C6 . . 1.384(3) no C1 C2 . . 1.397(3) no C2 C3 . . 1.371(3) no C3 C4 . . 1.363(3) no C4 C5 . . 1.372(3) no C5 C6 . . 1.370(3) no C7 C8 . . 1.423(3) no C8 C9 . . 1.337(3) no C9 C10 . . 1.429(3) no C10 C15 . . 1.394(3) no C10 C11 . . 1.396(3) no C11 C12 . . 1.366(3) no C12 C13 . . 1.397(3) no C13 C14 . . 1.404(3) no C14 C15 . . 1.366(3) no