#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006283.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_2006283 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 868 _journal_page_last 870 _publ_section_title ; [N-(2-Hydroxybenzyl)salicylaldiminato](piperidine)nickel(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Kabak, Mehmet' 'Elmali, Ayhan' 'Elerman, Yal\?cin' _chemical_formula_sum 'C19 H22 N2 Ni O2' _chemical_formula_iupac '[Ni (C5 H11 N) (C14 H11 N O2)]' _chemical_formula_weight 369.11 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.838(2) _cell_length_b 18.347(4) _cell_length_c 8.9480(10) _cell_angle_alpha 90.00 _cell_angle_beta 103.340(10) _cell_angle_gamma 90.00 _cell_volume 1731.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_meas none _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0433 _refine_ls_wR_factor_obs .1233 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 Ni1 .41806(5) .12373(2) .05365(6) .0525(2) Uani d D 1 1 Ni O1 .5704(3) .1321(2) .1968(3) .0637(8) Uani d . 1 1 O O2 .2644(3) .1023(2) -.0712(4) .0692(8) Uani d . 1 1 O N1 .4553(3) .1995(2) -.0687(4) .0513(8) Uani d . 1 1 N N2 .3942(5) .0581(3) .2177(6) .0482(11) Uiso d PD .50 1 N C1 .6771(4) .1399(2) .1458(5) .0600(11) Uani d . 1 1 C C2 .7796(4) .0942(3) .1941(6) .0787(14) Uani d . 1 1 C H2 .7756 .0564 .2622 .100 Uiso calc . 1 1 H C3 .8882(5) .1047(3) .1411(8) .095(2) Uani d . 1 1 C H3 .9574 .0743 .1762 .100 Uiso calc . 1 1 H C4 .8971(5) .1583(4) .0392(7) .089(2) Uani d . 1 1 C H4 .9706 .1637 .0036 .100 Uiso calc . 1 1 H C5 .7947(4) .2047(3) -.0108(6) .0735(13) Uani d . 1 1 C H5 .7999 .2419 -.0797 .100 Uiso calc . 1 1 H C6 .6857(4) .1959(2) .0409(5) .0573(10) Uani d . 1 1 C C7 .5718(4) .2434(2) -.0082(5) .0622(11) Uani d . 1 1 C H71 .5604 .2722 .0786 .100 Uiso calc . 1 1 H H72 .5850 .2767 -.0872 .100 Uiso calc . 1 1 H C8 .3853(4) .2183(2) -.2002(5) .0543(10) Uani d . 1 1 C H8 .4141 .2569 -.2502 .100 Uiso calc . 1 1 H C9 .2682(4) .1857(2) -.2767(5) .0537(10) Uani d . 1 1 C C10 .2052(4) .2114(3) -.4209(6) .0669(12) Uani d . 1 1 C H10 .2412 .2493 -.4653 .100 Uiso calc . 1 1 H C11 .0932(4) .1828(3) -.4985(6) .0750(13) Uani d . 1 1 C H11 .0542 .1996 -.5961 .100 Uiso calc . 1 1 H C12 .0384(4) .1282(3) -.4291(7) .0801(14) Uani d . 1 1 C H12 -.0394 .1091 -.4801 .100 Uiso calc . 1 1 H C13 .0953(4) .1018(3) -.2884(7) .0773(14) Uani d . 1 1 C H13 .0561 .0649 -.2450 .100 Uiso calc . 1 1 H C14 .2129(4) .1295(2) -.2070(5) .0574(11) Uani d . 1 1 C C15 .2580(6) .0625(4) .2369(9) .0503(14) Uiso d PD .50 1 C H15A .2449 .1096 .2797 .100 Uiso calc P .50 1 H H15B .2004 .0588 .1366 .100 Uiso calc P .50 1 H C16 .2264(8) .0042(4) .3383(10) .062(2) Uiso d PD .50 1 C H16A .2523 .0222 .4427 .100 Uiso calc P .50 1 H H16B .1346 .0007 .3151 .100 Uiso calc P .50 1 H C17 .2711(8) -.0654(4) .3401(11) .065(2) Uiso d PD .50 1 C H17A .2157 -.0933 .2598 .100 Uiso calc P .50 1 H H17B .2697 -.0878 .4378 .100 Uiso calc P .50 1 H C18 .4113(7) -.0681(5) .3151(9) .0518(14) Uiso d PD .50 1 C H18A .4718 -.0481 .4026 .100 Uiso calc P .50 1 H H18B .4361 -.1175 .2964 .100 Uiso calc P .50 1 H C19 .3995(8) -.0188(3) .1686(8) .0503(14) Uiso d PD .50 1 C H19A .4719 -.0263 .1239 .100 Uiso calc P .50 1 H H19B .3231 -.0312 .0923 .100 Uiso calc P .50 1 H N2' .3582(5) .0428(3) .1614(7) .0482(11) Uiso d PD .50 2 N C15' .2873(7) .0698(4) .2798(8) .0503(14) Uiso d PD .50 2 C H15C .3362 .1094 .3364 .100 Uiso calc P .50 2 H H15D .2074 .0904 .2242 .100 Uiso calc P .50 2 H C16' .2586(8) .0171(4) .3943(10) .062(2) Uiso d PD .50 2 C H16C .2784 .0407 .4940 .100 Uiso calc P .50 2 H H16D .1680 .0080 .3682 .100 Uiso calc P .50 2 H C17' .3185(8) -.0488(5) .4096(10) .065(2) Uiso d PD .50 2 C H17C .2560 -.0852 .4200 .100 Uiso calc P .50 2 H H17D .3813 -.0479 .5063 .100 Uiso calc P .50 2 H C18' .3876(8) -.0779(4) .2831(9) .0518(14) Uiso d PD .50 2 C H18C .4492 -.1149 .3273 .100 Uiso calc P .50 2 H H18D .3260 -.0998 .1990 .100 Uiso calc P .50 2 H C19' .4562(6) -.0129(4) .2213(9) .0503(14) Uiso d PD .50 2 C H19C .5217 .0074 .3035 .100 Uiso calc P .50 2 H H19D .4953 -.0295 .1403 .100 Uiso calc P .50 2 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 Ni1 .0581(4) .0378(3) .0703(4) .0017(2) .0328(3) .0064(2) O1 .078(2) .063(2) .056(2) -.0126(14) .0262(15) -.0014(13) O2 .063(2) .059(2) .090(2) -.0083(14) .027(2) .021(2) N1 .058(2) .036(2) .068(2) -.0006(14) .032(2) -.0016(15) C1 .064(3) .057(2) .058(2) -.019(2) .012(2) -.010(2) C2 .067(3) .075(3) .085(3) -.013(2) .001(3) .011(3) C3 .054(3) .100(4) .125(5) -.006(3) .007(3) .014(4) C4 .053(3) .106(4) .109(4) -.018(3) .018(3) .008(3) C5 .066(3) .072(3) .081(3) -.026(2) .013(2) .004(2) C6 .059(2) .052(2) .062(2) -.016(2) .016(2) -.008(2) C7 .079(3) .040(2) .075(3) -.019(2) .031(2) -.005(2) C8 .066(2) .038(2) .069(3) .003(2) .035(2) .006(2) C9 .053(2) .047(2) .069(3) .003(2) .029(2) .003(2) C10 .064(3) .066(3) .078(3) .003(2) .031(2) .009(2) C11 .063(3) .082(3) .082(3) .008(2) .022(2) .008(3) C12 .054(3) .083(4) .105(4) -.006(2) .021(3) .002(3) C13 .060(3) .071(3) .106(4) -.006(2) .031(3) .013(3) C14 .053(2) .046(2) .080(3) .002(2) .031(2) .003(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 O2 . 1.822(3) ? Ni1 O1 . 1.848(3) ? Ni1 N1 . 1.871(3) ? Ni1 N2 . 1.961(4) ? O1 C1 . 1.345(5) ? O2 C14 . 1.313(5) ? N1 C8 . 1.291(5) ? N1 C7 . 1.489(5) ? N2 C19 . 1.484(6) ? N2 C15 . 1.528(6) ? C1 C2 . 1.379(7) ? C1 C6 . 1.409(6) ? C2 C3 . 1.380(8) ? C3 C4 . 1.358(8) ? C4 C5 . 1.388(7) ? C5 C6 . 1.375(6) ? C6 C7 . 1.493(6) ? C8 C9 . 1.427(6) ? C9 C10 . 1.396(6) ? C9 C14 . 1.408(6) ? C10 C11 . 1.357(7) ? C11 C12 . 1.383(7) ? C12 C13 . 1.357(8) ? C13 C14 . 1.409(7) ? C15 C16 . 1.493(7) ? C16 C17 . 1.364(8) ? C17 C18 . 1.587(7) ? C18 C19 . 1.573(7) ? N2' C19' . 1.483(6) ? N2' C15' . 1.528(6) ? C15' C16' . 1.493(7) ? C16' C17' . 1.364(8) ? C17' C18' . 1.587(7) ? C18' C19' . 1.572(7) ? _cod_database_code 2006283