#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011835.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_2011835 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 370 _journal_page_last 372 _publ_section_title ; [trans-N,N'-(1,2-Cyclohexadiyl)bis(salicylideneiminato-N,N',O,O')]nickel(II) -chloroform (1/1) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'de Castro, B.' 'Freire, C.' 'Duarte, M. Teresa' 'Minas da Piedade, M.F.' 'Santos, I.C.' _chemical_formula_moiety 'C20 H20 N2 NiO2 , CH Cl3' _chemical_formula_sum 'C21 H21 Cl3 N2 Ni O2' _chemical_formula_iupac '[Ni(C20 H20 N2 O2 )] , CHCl3 ' _chemical_formula_weight 498.46 _symmetry_cell_setting monoclinic 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 13.249(4) _cell_length_b 10.086(9) _cell_length_c 16.695(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.99(2) _cell_angle_gamma 90.00 _cell_volume 2182(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.517 _diffrn_ambient_temperature 293(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 Ni1 .57840(4) .87221(5) .05649(3) .0389(2) Uani d . 1 . . Ni N1 .4614(3) .7736(3) .05709(19) .0431(7) Uani d . 1 . . N N2 .5366(2) .9797(3) .13323(18) .0421(7) Uani d . 1 . . N O1 .6195(2) .7726(3) -.02338(17) .0492(7) Uani d . 1 . . O O2 .6996(2) .9622(3) .05751(17) .0540(7) Uani d . 1 . . O C1 .4245(3) .6807(4) .0069(2) .0458(9) Uani d . 1 . . C H1 .369(4) .636(5) .011(3) .059(14) Uiso d . 1 . . H C11 .4675(3) .6372(4) -.0603(2) .0424(8) Uani d . 1 . . C C12 .4131(3) .5442(4) -.1153(3) .0510(10) Uani d . 1 . . C H12 .360(3) .508(4) -.103(2) .040(11) Uiso d . 1 . . H C13 .4488(4) .5017(5) -.1821(3) .0595(11) Uani d . 1 . . C H13 .406(4) .441(5) -.222(3) .065(14) Uiso d . 1 . . H C14 .5428(4) .5498(5) -.1934(3) .0589(12) Uani d . 1 . . C H14 .567(4) .518(5) -.233(3) .062(14) Uiso d . 1 . . H C15 .5992(4) .6379(4) -.1405(3) .0529(10) Uani d . 1 . . C H15 .667(4) .672(5) -.148(3) .062(13) Uiso d . 1 . . H C16 .5628(3) .6851(4) -.0717(2) .0432(9) Uani d . 1 . . C C2 .5881(3) 1.0763(4) .1726(2) .0451(9) Uani d . 1 . . C H2 .564(4) 1.124(4) .215(3) .056(13) Uiso d . 1 . . H C21 .6878(3) 1.1195(4) .1629(2) .0454(9) Uani d . 1 . . C C22 .7334(4) 1.2289(4) .2090(3) .0569(11) Uani d . 1 . . C H22 .709(4) 1.259(5) .245(3) .058(15) Uiso d . 1 . . H C23 .8222(4) 1.2840(5) .1970(3) .0664(13) Uani d . 1 . . C H23 .844(4) 1.361(6) .234(3) .082(17) Uiso d . 1 . . H C24 .8692(4) 1.2292(5) .1380(3) .0642(13) Uani d . 1 . . C H24 .924(4) 1.271(6) .132(3) .072(16) Uiso d . 1 . . H C25 .8291(4) 1.1215(5) .0929(3) .0601(12) Uani d . 1 . . C H25 .861(4) 1.091(5) .051(3) .064(14) Uiso d . 1 . . H C26 .7364(3) 1.0638(4) .1036(2) .0468(9) Uani d . 1 . . C C3 .4168(3) .8033(4) .1298(3) .0502(10) Uani d . 1 . . C H3 .468(3) .755(4) .185(2) .044(10) Uiso d . 1 . . H C8 .4302(3) .9519(4) .1424(3) .0508(10) Uani d . 1 . . C H8 .381(3) .987(4) .095(2) .043(10) Uiso d . 1 . . H C4 .3058(4) .7627(6) .1256(3) .0589(11) Uani d . 1 . . C H41 .265(3) .803(5) .078(3) .054(12) Uiso d . 1 . . H H42 .302(5) .676(7) .115(4) .10(2) Uiso d . 1 . . H C5 .2749(5) .8063(6) .2053(4) .0742(15) Uani d . 1 . . C H51 .200(6) .802(8) .189(4) .11(2) Uiso d . 1 . . H H52 .327(4) .765(6) .257(3) .078(16) Uiso d . 1 . . H C6 .2909(5) .9516(6) .2213(4) .0769(16) Uani d . 1 . . C H61 .236(4) .988(6) .164(3) .084(17) Uiso d . 1 . . H H62 .273(5) .970(7) .270(4) .10(2) Uiso d . 1 . . H C7 .4012(4) .9954(5) .2214(3) .0593(12) Uani d . 1 . . C H71 .451(4) .962(5) .268(3) .063(14) Uiso d . 1 . . H H72 .404(5) 1.096(6) .230(4) .090(18) Uiso d . 1 . . H C10 .8602(5) .7330(8) .0288(4) .0878(18) Uani d . 1 . . C H10 .798(6) .773(7) .031(4) .12(2) Uiso d . 1 . . H Cl1 .8514(3) .5647(3) .0248(4) .250(2) Uani d . 1 . . Cl Cl2 .9452(2) .7825(3) .11647(16) .1579(10) Uani d . 1 . . Cl Cl3 .8951(2) .8007(5) -.05408(15) .2001(17) Uani d . 1 . . Cl 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 Ni1 .0433(3) .0387(3) .0369(3) -.0015(2) .0129(2) -.00137(19) N1 .0489(17) .0429(18) .0399(16) -.0025(15) .0151(14) .0008(14) N2 .0477(17) .0401(17) .0408(16) .0033(14) .0144(13) .0025(14) O1 .0490(15) .0517(16) .0502(15) -.0065(13) .0181(12) -.0132(13) O2 .0541(16) .0584(18) .0524(16) -.0148(14) .0178(13) -.0155(14) C1 .044(2) .044(2) .050(2) -.0030(18) .0109(17) .0030(18) C11 .047(2) .037(2) .0408(19) .0029(16) .0040(16) .0036(16) C12 .049(2) .044(2) .056(2) .0013(19) .0033(19) .0004(19) C13 .071(3) .048(2) .054(2) .005(2) .000(2) -.012(2) C14 .077(3) .052(3) .048(2) .009(2) .015(2) -.011(2) C15 .060(3) .052(2) .049(2) .003(2) .018(2) -.0066(19) C16 .054(2) .0362(19) .0401(19) .0065(17) .0109(16) -.0001(16) C2 .056(2) .037(2) .042(2) .0079(18) .0094(17) .0006(17) C21 .054(2) .035(2) .043(2) .0061(17) .0003(17) .0022(16) C22 .061(3) .041(2) .063(3) .009(2) .000(2) -.006(2) C23 .066(3) .045(3) .078(3) -.003(2) -.009(3) -.009(2) C24 .056(3) .058(3) .073(3) -.016(2) -.001(2) .002(2) C25 .059(3) .065(3) .057(3) -.014(2) .012(2) -.002(2) C26 .051(2) .042(2) .044(2) -.0019(18) .0026(17) .0004(17) C3 .056(2) .050(2) .049(2) -.0016(19) .0222(19) -.0014(19) C8 .053(2) .051(2) .053(2) .0043(19) .021(2) .0013(19) C4 .057(3) .066(3) .060(3) -.005(2) .026(2) .000(2) C5 .077(4) .079(4) .081(4) -.008(3) .048(3) -.003(3) C6 .081(4) .079(4) .086(4) .003(3) .053(3) -.005(3) C7 .073(3) .054(3) .060(3) .004(2) .034(2) -.002(2) C10 .063(3) .107(5) .096(4) .011(3) .020(3) .002(4) Cl1 .131(2) .1056(19) .477(7) .0126(17) -.020(3) -.024(3) Cl2 .162(2) .166(2) .1197(17) .0118(19) -.0312(15) .0024(16) Cl3 .147(2) .362(5) .1091(17) .037(3) .0689(16) .049(2) 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 Ni1 O1 . 1.840(3) ? Ni1 O2 . 1.842(3) ? Ni1 N1 . 1.844(3) ? Ni1 N2 . 1.849(3) ? N1 C1 . 1.284(5) ? N1 C3 . 1.487(5) ? N2 C2 . 1.289(5) ? N2 C8 . 1.475(5) ? O1 C16 . 1.320(5) ? O2 C26 . 1.312(5) ? C1 C11 . 1.429(6) ? C1 H1 . .88(5) ? C11 C16 . 1.401(6) ? C11 C12 . 1.402(6) ? C12 C13 . 1.368(7) ? C12 H12 . .85(4) ? C13 C14 . 1.386(7) ? C13 H13 . .99(5) ? C14 C15 . 1.361(7) ? C14 H14 . .86(5) ? C15 C16 . 1.417(5) ? C15 H15 . .99(5) ? C2 C21 . 1.432(6) ? C2 H2 . .97(5) ? C21 C26 . 1.405(6) ? C21 C22 . 1.408(6) ? C22 C23 . 1.354(7) ? C22 H22 . .80(5) ? C23 C24 . 1.385(8) ? C23 H23 . 1.00(6) ? C24 C25 . 1.364(7) ? C24 H24 . .87(6) ? C25 C26 . 1.404(6) ? C25 H25 . .95(5) ? C3 C4 . 1.514(6) ? C3 C8 . 1.518(6) ? C3 H3 . 1.14(4) ? C8 C7 . 1.513(6) ? C8 H8 . .98(4) ? C4 C5 . 1.536(7) ? C4 H41 . .96(5) ? C4 H42 . .89(7) ? C5 C6 . 1.497(9) ? C5 H51 . .97(7) ? C5 H52 . 1.07(6) ? C6 C7 . 1.526(7) ? C6 H61 . 1.14(6) ? C6 H62 . .92(6) ? C7 H71 . .97(5) ? C7 H72 . 1.03(6) ? C10 Cl3 . 1.690(7) ? C10 Cl1 . 1.702(8) ? C10 Cl2 . 1.725(7) ? C10 H10 . .92(7) ? _cod_database_code 2011835