#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006197.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_2006197 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 712 _journal_page_last 714 _publ_section_title ; A Five-Coordinated Monomer of Chloro[N,N'-(di-2-hydroxy-1-naphthylidene)-1,2-diaminobenzene]iron(III) ; loop_ _publ_author_name 'Elerman, Yalc\,\?in' 'Kkabak, Mehmet' '\"Ulk\"u, Dinc\,er' _chemical_formula_moiety '[FeCl(C~28~H~18~N~2~O~2~)].C~4~H~8~O~2~' _chemical_formula_sum 'C32 H26 Cl Fe N2 O4' _chemical_formula_iupac '[FeCl(C~28~H~18~N~2~O~2~)].C~4~H~8~O~2~' _chemical_formula_weight 593.85 _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 9.3218(7) _cell_length_b 9.5837(5) _cell_length_c 15.5376(8) _cell_angle_alpha 94.431(10) _cell_angle_beta 101.179(11) _cell_angle_gamma 99.730(10) _cell_volume 1333.44(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.479 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .067 _refine_ls_wR_factor_obs .160 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 Fe1 .05367(13) .83167(13) .67072(8) .0364(4) Uani d . 1 . Fe Cl1 .2431(3) .7491(3) .7472(2) .0633(7) Uani d . 1 . Cl O1 .0063(6) .7420(6) .5529(3) .045(2) Uani d . 1 . O O2 -.1240(6) .7342(6) .6996(4) .045(2) Uani d . 1 . O N1 .1616(7) 1.0042(6) .6214(4) .031(2) Uani d . 1 . N N2 .0296(6) 1.0049(6) .7545(4) .031(2) Uani d . 1 . N C1 .0745(9) .7566(8) .4863(5) .033(2) Uani d . 1 . C C2 .0435(9) .6415(9) .4176(6) .042(2) Uani d . 1 . C H2 -.0248 .5602 .4207 .100 Uiso calc . 1 . H C3 .1100(9) .6473(9) .3488(5) .041(2) Uani d . 1 . C H3 .0879 .5694 .3057 .100 Uiso calc . 1 . H C4 .2147(8) .7706(8) .3396(5) .037(2) Uani d . 1 . C C5 .2859(10) .7735(9) .2674(5) .047(2) Uani d . 1 . C H5 .2643 .6945 .2251 .100 Uiso calc . 1 . H C6 .3840(10) .8878(11) .2587(6) .053(3) Uani d . 1 . C H6 .4276 .8886 .2097 .100 Uiso calc . 1 . H C7 .4220(10) 1.0072(10) .3232(6) .051(2) Uani d . 1 . C H7 .4916 1.0858 .3175 .100 Uiso calc . 1 . H C8 .3533(10) 1.0064(10) .3967(6) .049(2) Uani d . 1 . C H8 .3776 1.0852 .4391 .100 Uiso calc . 1 . H C9 .2483(8) .8875(8) .4064(5) .034(2) Uani d . 1 . C C10 .1735(8) .8788(8) .4799(5) .033(2) Uani d . 1 . C C11 .2028(8) 1.0030(8) .5442(5) .037(2) Uani d . 1 . C H11 .2538 1.0877 .5305 .100 Uiso calc . 1 . H C12 .1969(8) 1.1351(8) .6783(5) .034(2) Uani d . 1 . C C13 .2948(9) 1.2549(8) .6680(5) .040(2) Uani d . 1 . C H13 .3449 1.2539 .6217 .100 Uiso calc . 1 . H C14 .3177(10) 1.3748(9) .7262(6) .050(3) Uani d . 1 . C H14 .3818 1.4564 .7187 .100 Uiso calc . 1 . H C15 .2469(10) 1.3759(9) .7957(6) .050(2) Uani d . 1 . C H15 .2635 1.4583 .8349 .100 Uiso calc . 1 . H C16 .1512(10) 1.2563(9) .8083(6) .050(2) Uani d . 1 . C H16 .1050 1.2581 .8562 .100 Uiso calc . 1 . H C17 .1237(8) 1.1325(8) .7492(5) .033(2) Uani d . 1 . C C18 -.0540(9) .9965(8) .8137(5) .035(2) Uani d . 1 . C H18 -.0473 1.0794 .8508 .100 Uiso calc . 1 . H C19 -.1525(9) .8756(9) .8269(5) .038(2) Uani d . 1 . C C20 -.2284(8) .8827(9) .9004(5) .040(2) Uani d . 1 . C C21 -.1964(10) 1.0015(11) .9651(6) .056(3) Uani d . 1 . C H21 -.1245 1.0799 .9620 .100 Uiso calc . 1 . H C22 -.2726(12) 1.0010(12) 1.0339(6) .065(3) Uani d . 1 . C H22 -.2501 1.0796 1.0765 .100 Uiso calc . 1 . H C23 -.3785(12) .8895(14) 1.0402(7) .079(4) Uani d . 1 . C H23 -.4290 .8931 1.0862 .100 Uiso calc . 1 . H C24 -.4125(11) .7692(12) .9785(7) .067(3) Uani d . 1 . C H24 -.4833 .6913 .9838 .100 Uiso calc . 1 . H C25 -.3381(9) .7671(10) .9076(6) .049(2) Uani d . 1 . C C26 -.3703(10) .6458(10) .8453(6) .054(3) Uani d . 1 . C H26 -.4418 .5688 .8511 .100 Uiso calc . 1 . H C27 -.2999(9) .6376(9) .7767(5) .044(2) Uani d . 1 . C H27 -.3260 .5564 .7359 .100 Uiso calc . 1 . H C28 -.1885(9) .7496(9) .7662(5) .041(2) Uani d . 1 . C O3 .4382(7) .3590(7) .5083(5) .063(2) Uani d . 1 . O C29 .5648(10) .3906(10) .4707(6) .054(3) Uani d . 1 . C H291 .5336 .3875 .4072 .100 Uiso calc . 1 . H H292 .6266 .3196 .4827 .100 Uiso calc . 1 . H C30 .3471(10) .4648(10) .4918(7) .059(3) Uani d . 1 . C H301 .2613 .4438 .5186 .100 Uiso calc . 1 . H H302 .3115 .4629 .4287 .100 Uiso calc . 1 . H O4 .0786(9) .5614(10) .0827(5) .097(3) Uani d . 1 . O C31 .1415(14) .5785(13) .0084(9) .088(4) Uani d . 1 . C H311 .1961 .5028 -.0004 .100 Uiso calc . 1 . H H312 .2104 .6689 .0172 .100 Uiso calc . 1 . H C32 -.0196(15) .4256(16) .0711(8) .096(4) Uani d . 1 . C H321 -.0615 .4126 .1230 .100 Uiso calc . 1 . H H322 .0348 .3496 .0626 .100 Uiso calc . 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 Fe1 .0435(7) .0280(6) .0395(7) .0024(5) .0199(5) -.0049(5) Cl1 .066(2) .056(2) .076(2) .0251(13) .0200(14) .0132(13) O1 .057(4) .039(3) .037(3) -.006(3) .021(3) -.006(3) O2 .059(3) .037(3) .044(3) -.001(3) .032(3) -.003(3) N1 .037(4) .029(4) .028(4) .005(3) .010(3) -.003(3) N2 .034(3) .028(4) .031(4) .003(3) .010(3) .001(3) C1 .045(5) .030(4) .029(5) .014(4) .014(4) .004(4) C2 .043(5) .034(5) .048(5) .006(4) .014(4) -.002(4) C3 .046(5) .040(5) .032(5) .014(4) -.001(4) -.009(4) C4 .036(4) .038(5) .038(5) .012(4) .010(4) -.001(4) C5 .064(6) .045(6) .039(5) .015(5) .026(5) .005(4) C6 .066(6) .067(7) .036(5) .029(5) .019(5) .009(5) C7 .058(6) .050(6) .049(6) -.001(5) .026(5) .017(5) C8 .052(5) .051(6) .048(6) .006(5) .022(5) .004(5) C9 .034(4) .022(4) .043(5) .003(4) .011(4) -.001(4) C10 .043(5) .028(4) .036(5) .015(4) .021(4) .009(4) C11 .035(4) .033(5) .047(5) .012(4) .015(4) .005(4) C12 .036(4) .031(5) .035(5) .003(4) .013(4) -.001(4) C13 .053(5) .029(5) .037(5) .002(4) .019(4) -.004(4) C14 .059(6) .040(5) .043(5) -.011(5) .013(5) -.004(4) C15 .064(6) .035(5) .044(6) -.006(5) .017(5) -.017(4) C16 .058(6) .043(6) .046(6) -.001(5) .019(5) -.012(5) C17 .040(5) .025(4) .033(5) .007(4) .004(4) -.003(4) C18 .043(5) .032(5) .034(5) .009(4) .015(4) -.001(4) C19 .038(5) .048(5) .033(5) .013(4) .013(4) .006(4) C20 .035(5) .054(6) .031(5) .016(4) .003(4) .001(4) C21 .051(5) 0..076(7) .044(6) .020(5) .016(5) -.005(5) C22 .079(7) .092(8) .035(6) .033(6) .027(5) -.004(5) C23 .074(7) .120(10) .062(7) .032(7) .049(6) .012(7) C24 .057(6) .093(8) .053(6) .000(6) .022(5) .015(6) C25 .045(5) .063(6) .043(5) .006(5) .022(4) .009(5) C26 .042(5) .063(6) .052(6) -.012(5) .020(5) -.001(5) C27 .042(5) .051(6) .038(5) -.002(4) .010(4) .008(4) C28 .040(5) .044(5) .036(5) .003(4) .006(4) -.005(4) O3 .053(4) .049(4) .096(5) .007(3) .032(4) .022(4) C29 .059(6) .051(6) .056(6) .018(5) .015(5) .009(5) C30 .035(5) .060(6) .087(8) .011(5) .018(5) .016(6) O4 .105(6) .120(7) .055(5) .035(6) -.003(5) -.034(5) C31 .097(9) .071(8) .098(10) .025(7) .024(8) .001(7) C32 .114(10) .128(11) .072(9) .063(9) .036(8) .043(8) 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 Fe1 O1 . 1.897(5) y Fe1 O2 . 1.910(5) y Fe1 N1 . 2.065(6) y Fe1 N2 . 2.099(6) y Fe1 Cl1 . 2.227(3) y O1 C1 . 1.320(9) n O2 C28 . 1.305(9) n N1 C11 . 1.329(10) n N1 C12 . 1.428(9) n N2 C18 . 1.316(9) n N2 C17 . 1.397(9) n C1 C10 . 1.386(10) n C1 C2 . 1.426(11) ? C2 C3 . 1.335(11) ? C2 H2 . .930(8) ? C3 C4 . 1.435(11) n C3 H3 . .930(8) ? C4 C5 . 1.410(11) ? C4 C9 . 1.416(10) ? C5 C6 . 1.337(12) ? C5 H5 . .930(8) ? C6 C7 . 1.410(12) ? C6 H6 . .930(9) ? C7 C8 . 1.413(12) ? C7 H7 . .930(8) ? C8 C9 . 1.409(11) ? C8 H8 . .930(9) ? C9 C10 . 1.449(10) ? C10 C11 . 1.446(10) n C11 H11 . .930(8) ? C12 C13 . 1.381(11) ? C12 C17 . 1.404(11) ? C13 C14 . 1.367(11) ? C13 H13 . .930(8) ? C14 C15 . 1.370(12) ? C14 H14 . .930(8) ? C15 C16 . 1.380(12) ? C15 H15 . .930(8) ? C16 C17 . 1.399(11) ? C16 H16 . .930(9) ? C18 C19 . 1.406(11) ? C18 H18 . .930(7) ? C19 C28 . 1.423(11) ? C19 C20 . 1.458(11) ? C20 C25 . 1.403(11) ? C20 C21 . 1.410(12) ? C21 C22 . 1.393(13) ? C21 H21 . .930(10) ? C22 C23 . 1.350(15) ? C22 H22 . .930(10) ? C23 C24 . 1.392(15) ? C23 H23 . .930(10) ? C24 C25 . 1.411(12) ? C24 H24 . .930(10) ? C25 C26 . 1.405(12) ? C26 C27 . 1.359(12) ? C26 H26 . .930(9) ? C27 C28 . 1.404(11) ? C27 H27 . .930(8) ? O3 C29 . 1.414(11) ? O3 C30 . 1.436(11) ? C29 C30 2_666 1.497(13) n C29 H291 . .970(9) ? C29 H292 . .970(9) ? C30 C29 2_666 1.497(13) n C30 H301 . .970(9) ? C30 H302 . .970(10) ? O4 C31 . 1.401(15) ? O4 C32 . 1.44(2) ? C31 C32 2_565 1.50(2) n C31 H311 . .970(12) ? C31 H312 . .970(12) ? C32 C31 2_565 1.50(2) n C32 H321 . .970(12) ? C32 H322 . .970(13) ? _cod_database_code 2006197