#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011190.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_2011190 _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 'C16 H14 N2 O3' _chemical_formula_weight 282.29 _chemical_melting_point 147.0(10) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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' '-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 10.413(2) _cell_length_b 7.5990(15) _cell_length_c 36.010(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2849.4(10) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.316 _diffrn_ambient_temperature 298(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 .2563(2) .3754(3) .87216(5) .0527(5) Uani d . 1 . N N2 .2493(3) .6600(3) 1.01598(5) .0618(6) Uani d . 1 . N O1 .3496(2) .6913(3) 1.03176(5) .0967(8) Uani d . 1 . O O2 .1457(2) .6880(4) 1.03010(6) .1014(9) Uani d . 1 . O O3 .3823(2) .2294(2) .63136(4) .0623(5) Uani d . 1 . O C1 .2604(3) .4497(3) .90804(6) .0462(6) Uani d . 1 . C C2 .3727(3) .4871(4) .92671(7) .0557(7) Uani d . 1 . C H2 .453(2) .465(3) .9170(6) .053(7) Uiso d . 1 . H C3 .3691(3) .5566(4) .96207(7) .0555(7) Uani d . 1 . C H3 .443(3) .581(3) .9752(7) .069(8) Uiso d . 1 . H C4 .2523(3) .5870(3) .97854(6) .0467(6) Uani d . 1 . C C5 .1393(3) .5495(4) .96057(7) .0568(7) Uani d . 1 . C H5 .060(3) .573(3) .9732(7) .065(8) Uiso d . 1 . H C6 .1440(3) .4782(4) .92553(7) .0556(7) Uani d . 1 . C H6 .070(2) .444(3) .9135(6) .047(7) Uiso d . 1 . H C7 .3359(3) .4263(3) .84786(6) .0480(6) Uani d . 1 . C H7 .398(2) .516(3) .8527(6) .057(7) Uiso d . 1 . H C8 .3315(3) .3565(3) .81039(6) .0479(6) Uani d . 1 . C H8 .268(2) .268(4) .8065(6) .059(7) Uiso d . 1 . H C9 .4046(3) .4120(3) .78252(6) .0459(6) Uani d . 1 . C H9 .469(3) .498(4) .7890(7) .069(8) Uiso d . 1 . H C10 .3957(2) .3588(3) .74357(6) .0414(6) Uani d . 1 . C C11 .4865(3) .4167(3) .71798(7) .0483(6) Uani d . 1 . C H11 .553(3) .488(3) .7260(6) .060(8) Uiso d . 1 . H C12 .4795(3) .3713(4) .68120(7) .0511(6) Uani d . 1 . C H12 .542(3) .413(3) .6649(7) .070(8) Uiso d . 1 . H C13 .3810(2) .2661(3) .66847(6) .0465(6) Uani d . 1 . C C14 .2888(3) .2071(3) .69320(7) .0492(6) Uani d . 1 . C H14 .223(2) .131(3) .6858(6) .050(7) Uiso d . 1 . H C15 .2969(2) .2547(3) .73006(6) .0471(6) Uani d . 1 . C H15 .232(2) .214(3) .7470(6) .049(6) Uiso d . 1 . H C16 .2855(4) .1184(5) .61684(9) .0782(11) Uani d . 1 . C H16A .305(3) .105(4) .5907(9) .095(10) Uiso d . 1 . H H16B .202(3) .166(4) .6209(7) .070(10) Uiso d . 1 . H H16C .289(3) -.004(5) .6292(9) .104(12) 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 .0619(12) .0555(12) .0407(10) -.0088(11) .0015(11) -.0024(10) N2 .0685(15) .070(2) .0466(11) -.0012(14) .0010(14) -.0081(11) O1 .080(2) .148(2) .0626(13) -.0073(15) -.0123(11) -.0410(14) O2 .079(2) .156(2) .0691(14) .004(2) .0151(11) -.0449(15) O3 .0813(13) .0673(12) .0385(9) -.0055(11) .0018(8) -.0035(9) C1 .0559(15) .0454(13) .0374(11) -.0062(12) .0018(12) .0012(10) C2 .047(2) .075(2) .0452(15) .0028(14) .0023(12) -.0063(13) C3 .048(2) .070(2) .0484(15) -.0024(14) -.0092(12) -.0035(13) C4 .0560(14) .0477(14) .0364(11) -.0009(12) .0018(13) .0007(10) C5 .049(2) .071(2) .050(2) -.0024(14) .0049(13) -.0016(14) C6 .051(2) .072(2) .0442(15) -.0130(14) -.0049(12) -.0028(13) C7 .056(2) .0451(14) .0432(13) -.0008(13) -.0023(12) -.0008(11) C8 .056(2) .0435(13) .0438(13) -.0044(13) .0006(12) -.0034(11) C9 .053(2) .0392(14) .0454(13) -.0014(12) -.0029(11) -.0049(11) C10 .0500(14) .0344(11) .0397(12) .0030(11) .0025(10) -.0028(10) C11 .048(2) .046(2) .051(2) -.0047(12) .0013(12) -.0005(11) C12 .0522(15) .057(2) .0439(14) -.0019(13) .0096(12) .0037(12) C13 .0579(15) .0422(13) .0393(12) .0060(12) -.0001(11) .0032(11) C14 .060(2) .0431(14) .0446(13) -.0087(13) -.0001(11) -.0033(11) C15 .0565(15) .0427(13) .0421(13) -.0070(13) .0070(11) -.0015(11) C16 .110(3) .076(2) .049(2) -.019(2) -.003(2) -.010(2) 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 . . 1.266(3) no N1 C1 . . 1.411(3) no N2 O1 . . 1.212(3) no N2 O2 . . 1.212(3) no N2 C4 . . 1.458(3) no O3 C13 . . 1.365(3) no O3 C16 . . 1.415(4) no C1 C2 . . 1.379(4) no C1 C6 . . 1.383(3) no C2 C3 . . 1.379(3) no C2 H2 . . .93(2) no C3 C4 . . 1.373(3) no C3 H3 . . .92(3) no C4 C5 . . 1.372(3) no C5 C6 . . 1.374(4) no C5 H5 . . .96(3) no C6 H6 . . .92(2) no C7 C8 . . 1.450(3) no C7 H7 . . .96(3) no C8 C9 . . 1.328(3) no C8 H8 . . .96(3) no C9 C10 . . 1.462(3) no C9 H9 . . .96(3) no C10 C15 . . 1.386(3) no C10 C11 . . 1.391(3) no C11 C12 . . 1.370(3) no C11 H11 . . .92(3) no C12 C13 . . 1.379(3) no C12 H12 . . .93(3) no C13 C14 . . 1.384(3) no C14 C15 . . 1.378(3) no C14 H14 . . .93(2) no C15 H15 . . .96(2) no C16 H16A . . .97(3) no C16 H16B . . .96(3) no C16 H16C . . 1.03(4) no