#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012072.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_2012072 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 812 _journal_page_last 814 _publ_section_title ; [N,N'-Bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]nickel(II) and [N,N'-bis(salicylidene)-2,2-dimethyl-1,3-propanediaminato]copper(II) ; loop_ _publ_author_name 'Arici, Cengiz' 'Ercan, Filiz' 'Kurtaran, Raif' 'Atakol, Orhan' _chemical_formula_moiety 'C19 H20 N2 Ni O2' _chemical_formula_sum 'C19 H20 N2 Ni O2' _chemical_formula_iupac '[Ni (C19 H20 N2 O2)]' _chemical_formula_weight 367.08 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.9329(12) _cell_length_b 15.8778(11) _cell_length_c 11.8793(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.200(3) _cell_angle_gamma 90.00 _cell_volume 1734.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 301(2) _exptl_crystal_density_diffrn 1.406 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_calc_attached_atom _atom_site_type_symbol Ni .08080(3) .84458(2) .03050(3) .04271(14) Ueq . . Ni O1 -.03878(16) .86878(10) -.12785(13) .0533(4) Ueq . . O O2 -.06158(18) .76706(12) .02109(14) .0661(5) Ueq . . O N1 .19661(16) .94094(11) .04913(15) .0435(4) Ueq . . N N2 .21126(16) .79860(11) .17515(15) .0457(4) Ueq . . N C1 -.0227(2) .92728(13) -.19938(17) .0449(4) Ueq . . C C2 -.1143(2) .92654(16) -.32386(19) .0541(5) Ueq . . C C3 -.1071(3) .98985(17) -.4003(2) .0613(6) Ueq . . C C4 -.0095(3) 1.05648(17) -.3573(2) .0634(6) Ueq . . C C5 .0805(2) 1.05831(15) -.2384(2) .0564(5) Ueq . . C C6 .0791(2) .99361(13) -.15711(19) .0456(4) Ueq . . C C7 .1773(2) .99832(13) -.0332(2) .0468(4) Ueq . . C C8 .2948(2) .96133(14) .17390(19) .0510(5) Ueq . . C C9 .4209(2) .89987(16) .2274(2) .0557(5) Ueq . . C C10 .3666(2) .80918(16) .1963(2) .0563(5) Ueq . . C C11 .5389(3) .9152(2) .1765(3) .0858(9) Ueq . . C C12 .4821(3) .9131(2) .3656(3) .0906(10) Ueq . . C C13 .1777(2) .75188(13) .24973(19) .0492(5) Ueq . . C C14 .0331(2) .72554(13) .23033(18) .0459(4) Ueq . . C C15 .0031(3) .68684(17) .3251(2) .0630(6) Ueq . . C C16 -.1313(3) .65550(19) .3073(3) .0761(8) Ueq . . C C17 -.2391(3) .6585(2) .1920(3) .0792(8) Ueq . . C C18 -.2124(3) .69404(19) .0979(2) .0724(8) Ueq . . C C19 -.0785(2) .73099(14) .11370(19) .0515(5) Ueq . . C H2 -.1817 .8818 -.3550 .065 Uiso . . H H3 -.1694 .9882 -.4837 .074 Uiso . . H H4 -.0062 1.1002 -.4107 .076 Uiso . . H H5 .1460 1.1041 -.2091 .068 Uiso . . H H7 .2338 1.0482 -.0088 .056 Uiso . . H H8A .2379 .9623 .2266 .061 Uiso . . H H8B .3346 1.0186 .1746 .061 Uiso . . H H10A .3826 .7913 .1224 .068 Uiso . . H H10B .4250 .7717 .2637 .068 Uiso . . H H11A .6181 .8746 .2123 .129 Uiso . . H H11B .5768 .9725 .1965 .129 Uiso . . H H11C .4975 .9081 .0880 .129 Uiso . . H H12A .5639 .8745 .4037 .136 Uiso . . H H12B .4059 .9017 .3972 .136 Uiso . . H H12C .5157 .9713 .3842 .136 Uiso . . H H13 .2541 .7339 .3221 .059 Uiso . . H H15 .0784 .6825 .4033 .076 Uiso . . H H16 -.1507 .6319 .3732 .091 Uiso . . H H17 -.3324 .6356 .1782 .095 Uiso . . H H18 -.2871 .6937 .0190 .087 Uiso . . 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 _atom_site_aniso_type_symbol Ni .03443(19) .0535(2) .0356(2) -.00042(14) .00791(14) -.00660(13) Ni O1 .0494(8) .0631(9) .0385(7) .0025(6) .0065(6) -.0155(7) O O2 .0581(9) .0876(12) .0383(7) .0096(7) .0020(7) -.0319(8) O N1 .0335(7) .0513(9) .0435(8) -.0049(7) .0119(6) -.0008(6) N N2 .0324(8) .0538(10) .0461(9) -.0013(7) .0094(7) -.0013(7) N C1 .0406(9) .0555(11) .0405(9) .0023(8) .0174(8) .0023(8) C C2 .0516(11) .0660(14) .0425(10) .0013(9) .0155(9) .0033(10) C C3 .0597(13) .0827(17) .0440(11) .0118(11) .0224(10) .0156(12) C C4 .0630(14) .0734(16) .0621(14) .0225(12) .0332(12) .0150(12) C C5 .0482(11) .0602(13) .0668(14) .0102(11) .0287(10) .0045(10) C C6 .0377(9) .0527(11) .0501(11) .0040(9) .0210(8) .0047(8) C C7 .0362(9) .0496(11) .0569(12) -.0034(9) .0203(8) -.0030(8) C C8 .0412(10) .0586(12) .0469(11) -.0103(9) .0096(8) -.0053(9) C C9 .0327(9) .0677(14) .0578(12) -.0058(10) .0071(9) -.0046(9) C C10 .0326(9) .0648(14) .0666(14) .0008(11) .0134(9) .0042(9) C C11 .0465(13) .091(2) .124(3) -.0004(19) .0368(16) -.0065(13) C C12 .0733(18) .106(2) .0601(16) -.0091(16) -.0117(14) -.0009(17) C C13 .0415(10) .0542(12) .0431(10) .0028(9) .0061(8) .0041(9) C C14 .0460(10) .0477(11) .0401(10) .0036(8) .0117(8) -.0002(8) C C15 .0685(15) .0708(15) .0446(11) .0097(11) .0155(11) -.0054(12) C C16 .0839(19) .087(2) .0640(16) .0126(14) .0355(15) -.0196(15) C C17 .0615(15) .094(2) .0799(18) .0191(15) .0246(14) -.0229(14) C C18 .0537(13) .0895(19) .0603(14) .0183(13) .0060(11) -.0246(13) C C19 .0466(11) .0586(12) .0427(10) .0052(9) .0094(8) -.0117(9) C 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 C1 O1 . . 1.309(2) no C1 C2 . . 1.414(3) no C1 C6 . . 1.414(3) no C2 C3 . . 1.375(3) no C2 H2 . . .95 no C3 C4 . . 1.394(4) no C3 H3 . . .95 no C4 C5 . . 1.357(3) no C4 H4 . . .95 no C5 C6 . . 1.414(3) no C5 H5 . . .95 no C6 C7 . . 1.428(3) no C7 N1 . . 1.297(3) no C7 H7 . . .95 no C8 N1 . . 1.470(2) no C8 C9 . . 1.524(3) no C8 H8A . . .99 no C8 H8B . . .99 no C9 C11 . . 1.528(3) no C9 C12 . . 1.534(4) no C9 C10 . . 1.533(3) no C10 N2 . . 1.477(2) no C10 H10A . . .99 no C10 H10B . . .99 no C11 H11A . . .98 no C11 H11B . . .98 no C11 H11C . . .98 no C12 H12A . . .98 no C12 H12B . . .98 no C12 H12C . . .98 no C13 N2 . . 1.292(3) no C13 C14 . . 1.429(3) no C13 H13 . . .95 no C14 C15 . . 1.410(3) no C14 C19 . . 1.413(3) no C15 C16 . . 1.364(4) no C15 H15 . . .95 no C16 C17 . . 1.385(4) no C16 H16 . . .95 no C17 C18 . . 1.365(4) no C17 H17 . . .95 no C18 C19 . . 1.399(3) no C18 H18 . . .95 no C19 O2 . . 1.306(3) no Ni N1 . . 1.8764(17) yes Ni N2 . . 1.8660(17) yes Ni O2 . . 1.8461(15) yes Ni O1 . . 1.8463(14) yes