#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007110.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_2007110 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 353 _journal_page_last 355 _publ_section_title ; An Azomethylene Carbonyliron Complex from 4,4'-Dimethylbenzaldazine, \m~2~,\h^2^,\s^3^-(4-Methylbenz-1-al)hydrazone-N^1^-(5-methylbenzylidene)- hexacarbonyldiiron ; _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 'Zachara, Janusz' 'Zimniak, Andrzej' _chemical_formula_moiety 'C22 H16 Fe2 N2 O6' _chemical_formula_sum 'C22 H16 Fe2 N2 O6' _chemical_formula_structural 'Fe2 (C16 H16 N2) (CO)6' _chemical_formula_iupac '[Fe2 (C O)6 (C16 H16 N2)]' _chemical_formula_weight 516.07 _chemical_melting_point 384 _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 8.839(3) _cell_length_b 13.858(3) _cell_length_c 37.155(12) _cell_angle_alpha 90.00 _cell_angle_beta 92.51(3) _cell_angle_gamma 90.00 _cell_volume 4547(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.508 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .0741 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 .30941(5) .19871(4) .028107(12) .05520(15) Uani d . 1 . Fe Fe2 .23455(5) .20655(3) .089981(12) .05225(15) Uani d . 1 . Fe Fe1' .63144(5) .32021(3) .204386(12) .04444(13) Uani d . 1 . Fe Fe2' .87841(5) .35272(3) .232291(12) .04456(13) Uani d . 1 . Fe N1 .2020(3) .1013(2) .05560(7) .0579(7) Uani d . 1 . N N2 .2799(4) .0093(2) .06287(8) .0751(9) Uani d . 1 . N N1' .7123(3) .4434(2) .22302(6) .0418(6) Uani d . 1 . N N2' .7365(3) .5190(2) .19856(7) .0539(7) Uani d . 1 . N C1A .4805(5) .1265(3) .02480(10) .0647(10) Uani d . 1 . C C1B .2336(5) .1808(3) -.01601(12) .0864(13) Uani d . 1 . C C1C .4080(4) .3071(3) .02040(10) .0673(10) Uani d . 1 . C O1A .5878(3) .0838(2) .02241(8) .0927(9) Uani d . 1 . O O1B .1785(4) .1700(3) -.04379(9) .141(2) Uani d . 1 . O O1C .4699(4) .3770(2) .01621(9) .1028(10) Uani d . 1 . O C2A .4256(5) .1789(3) .09925(10) .0680(10) Uani d . 1 . C C2B .1492(5) .1549(3) .12842(11) .0771(12) Uani d . 1 . C C2C .2591(4) .3238(3) .10978(10) .0612(9) Uani d . 1 . C O2A .5488(3) .1609(2) .10712(8) .0973(10) Uani d . 1 . O O2B .1040(5) .1227(2) .15357(9) .1315(15) Uani d . 1 . O O2C .2753(3) .3973(2) .12222(8) .0886(9) Uani d . 1 . O C10 .0394(4) .1046(3) .04894(10) .0747(11) Uani d . 1 . C H10 -.0129(4) .0670(3) .06656(10) .061(10) Uiso calc R 1 . H H11 .0105(4) .0818(3) .02493(10) .085(12) Uiso calc R 1 . H C11 .0093(4) .2101(3) .05287(9) .0660(10) Uani d . 1 . C C12 -.1298(5) .2499(4) .06168(12) .0909(14) Uani d . 1 . C H12 -.2074(5) .2093(4) .06842(12) .084(7) Uiso calc R 1 . H C13 -.1534(5) .3455(4) .06061(12) .097(2) Uani d . 1 . C H13 -.2466(5) .3701(4) .06679(12) .084(7) Uiso calc R 1 . H C14 -.0402(5) .4085(3) .05038(11) .0846(13) Uani d . 1 . C C15 .0960(4) .3706(3) .04138(10) .0734(11) Uani d . 1 . C H15 .1713(4) .4126(3) .03431(10) .084(7) Uiso calc R 1 . H C16 .1279(4) .2705(3) .04231(9) .0580(9) Uani d . 1 . C C17 -.0685(6) .5157(4) .0504(2) .133(2) Uani d . 1 . C H17 -.165(2) .5291(5) .0384(10) .187(11) Uiso calc R 1 . H H18 .010(3) .5478(5) .0380(9) .187(11) Uiso calc R 1 . H H19 -.069(5) .5386(6) .0748(2) .187(11) Uiso calc R 1 . H C20 .2150(6) -.0649(4) .05527(11) .0888(13) Uani d . 1 . C H20 .1167(6) -.0638(4) .04528(11) .15(2) Uiso calc R 1 . H C21 .2928(5) -.1570(3) .06198(11) .0736(11) Uani d . 1 . C C22 .2292(6) -.2404(4) .0489(2) .117(2) Uani d . 1 . C H22 .1359(6) -.2389(4) .0364(2) .140(10) Uiso calc R 1 . H C23 .3017(6) -.3249(4) .0543(2) .129(2) Uani d . 1 . C H23 .2583(6) -.3806(4) .0444(2) .140(10) Uiso calc R 1 . H C24 .4315(5) -.3326(3) .07298(12) .0773(11) Uani d . 1 . C C25 .4949(5) -.2524(3) .08693(12) .0847(12) Uani d . 1 . C H25 .5856(5) -.2569(3) .10049(12) .140(10) Uiso calc R 1 . H C26 .4280(5) -.1636(3) .08155(12) .0862(12) Uani d . 1 . C H26 .4741(5) -.1083(3) .09109(12) .140(10) Uiso calc R 1 . H C27 .5044(6) -.4298(3) .0787(2) .123(2) Uani d . 1 . C H27 .544(4) -.4345(11) .1031(3) .187(11) Uiso calc R 1 . H H28 .585(3) -.4374(12) .0625(7) .187(11) Uiso calc R 1 . H H29 .4302(12) -.4795(3) .0743(10) .187(11) Uiso calc R 1 . H C1A' .6312(4) .3592(2) .15792(10) .0571(9) Uani d . 1 . C C1B' .4352(4) .3286(3) .20986(10) .0684(10) Uani d . 1 . C C1C' .6349(5) .1968(3) .19293(10) .0748(11) Uani d . 1 . C O1A' .6276(3) .3816(2) .12877(7) .0870(8) Uani d . 1 . O O1B' .3082(3) .3320(3) .21375(9) .1208(12) Uani d . 1 . O O1C' .6382(5) .1170(2) .18682(9) .1313(15) Uani d . 1 . O C2A' .9420(4) .3582(3) .18850(11) .0658(10) Uani d . 1 . C C2B' 1.0126(4) .4310(3) .25515(11) .0670(10) Uani d . 1 . C C2C' .9857(4) .2447(3) .23972(9) .0571(9) Uani d . 1 . C O2A' .9880(3) .3627(3) .16021(8) .1053(11) Uani d . 1 . O O2B' 1.1005(3) .4809(2) .26776(9) .1100(12) Uani d . 1 . O O2C' 1.0538(3) .1759(2) .24303(8) .0876(9) Uani d . 1 . O C10' .6653(4) .4652(2) .25951(8) .0516(8) Uani d . 1 . C H10' .5587(4) .4817(2) .25969(8) .059(9) Uiso calc R 1 . H H11' .7249(4) .5171(2) .27045(8) .055(9) Uiso calc R 1 . H C11' .6978(3) .3704(2) .27781(8) .0480(8) Uani d . 1 . C C12' .7247(4) .3617(3) .31489(9) .0670(10) Uani d . 1 . C H12' .7351(4) .4166(3) .32917(9) .067(6) Uiso calc R 1 . H C13' .7356(4) .2732(3) .33000(10) .0751(11) Uani d . 1 . C H13' .7537(4) .2680(3) .35477(10) .067(6) Uiso calc R 1 . H C14' .7201(4) .1894(3) .30937(10) .0642(10) Uani d . 1 . C C15' .6954(4) .1981(2) .27325(9) .0540(8) Uani d . 1 . C H15' .6867(4) .1423(2) .25939(9) .067(6) Uiso calc R 1 . H C16' .6822(3) .2888(2) .25579(8) .0459(8) Uani d . 1 . C C17' .7304(5) .0915(3) .32722(11) .0953(14) Uani d . 1 . C H17' .798(3) .0951(6) .3482(5) .150(8) Uiso calc R 1 . H H18' .768(3) .0453(6) .3106(3) .150(8) Uiso calc R 1 . H H19' .6316(8) .0721(11) .3342(8) .150(8) Uiso calc R 1 . H C20' .6935(4) .6009(3) .20566(10) .0576(9) Uani d . 1 . C H20' .6366(4) .6110(3) .22578(10) .080(12) Uiso calc R 1 . H C21' .7314(4) .6836(2) .18258(9) .0530(8) Uani d . 1 . C C22' .6717(4) .7716(3) .18971(10) .0677(10) Uani d . 1 . C H22' .6025(4) .7780(3) .20772(10) .081(6) Uiso calc R 1 . H C23' .7128(5) .8504(3) .17058(10) .0731(11) Uani d . 1 . C H23' .6699(5) .9097(3) .17583(10) .081(6) Uiso calc R 1 . H C24' .8135(5) .8460(3) .14426(10) .0665(10) Uani d . 1 . C C25' .8742(5) .7575(3) .13661(10) .0764(11) Uani d . 1 . C H25' .9438(5) .7521(3) .11867(10) .081(6) Uiso calc R 1 . H C26' .8317(4) .6751(3) .15570(10) .0675(10) Uani d . 1 . C H26' .8715(4) .6151(3) .15012(10) .081(6) Uiso calc R 1 . H C27' .8608(6) .9355(3) .12474(12) .117(2) Uani d . 1 . C H27' .9570(18) .9247(8) .1144(7) .150(8) Uiso calc R 1 . H H28' .869(4) .9884(6) .1414(2) .150(8) Uiso calc R 1 . H H29' .7864(19) .9506(13) .1060(6) .150(8) Uiso calc R 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 .0557(3) .0611(3) .0497(3) -.0099(2) .0127(2) -.0069(2) Fe2 .0557(3) .0547(3) .0469(3) -.0103(2) .0080(2) -.0076(2) Fe1' .0423(3) .0404(3) .0503(3) -.0014(2) -.0015(2) .0036(2) Fe2' .0379(3) .0400(3) .0556(3) .0015(2) .0001(2) .0039(2) N1 .060(2) .059(2) .055(2) -.016(2) .0121(14) -.0106(14) N2 .081(2) .066(2) .081(2) -.024(2) .026(2) -.028(2) N1' .0436(15) .0353(14) .047(2) .0031(11) .0048(12) .0063(11) N2' .058(2) .043(2) .060(2) .0053(14) -.0093(13) .0031(14) C1A .066(3) .059(2) .070(2) -.010(2) .019(2) -.011(2) C1B .075(3) .128(4) .058(3) -.016(3) .014(2) -.010(3) C1C .061(2) .067(3) .076(3) -.001(2) .023(2) -.002(2) O1A .085(2) .083(2) .113(2) .010(2) .026(2) -.014(2) O1B .113(3) .250(5) .059(2) -.028(3) -.003(2) -.019(3) O1C .097(2) .070(2) .146(3) -.019(2) .042(2) .005(2) C2A .067(3) .072(3) .065(2) -.007(2) -.003(2) -.026(2) C2B .098(3) .071(3) .064(3) -.025(2) .018(2) -.015(2) C2C .056(2) .069(3) .059(2) -.006(2) .010(2) -.006(2) O2A .072(2) .124(3) .094(2) .006(2) -.016(2) -.030(2) O2B .203(4) .120(3) .076(2) -.065(3) .054(2) -.002(2) O2C .096(2) .070(2) .101(2) -.017(2) .020(2) -.036(2) C10 .073(3) .093(3) .059(3) -.034(2) .010(2) -.011(2) C11 .046(2) .096(3) .056(2) -.012(2) .003(2) -.005(2) C12 .052(3) .134(4) .087(3) -.017(3) .014(2) -.005(3) C13 .056(3) .147(5) .089(3) .021(3) .017(2) -.004(3) C14 .065(3) .105(4) .085(3) .025(3) .011(2) .009(3) C15 .059(3) .088(3) .074(3) .004(2) .007(2) .013(2) C16 .053(2) .073(3) .048(2) -.004(2) .004(2) -.001(2) C17 .104(4) .125(5) .172(6) .055(4) .034(4) .022(4) C20 .082(3) .116(4) .070(3) -.023(3) .016(2) -.016(3) C21 .070(3) .066(3) .086(3) .012(2) .024(2) .024(2) C22 .086(4) .106(4) .157(5) -.013(3) -.024(3) -.034(4) C23 .083(4) .091(4) .213(7) -.005(3) .003(4) -.057(4) C24 .078(3) .068(3) .088(3) -.007(2) .023(2) -.002(2) C25 .083(3) .074(3) .095(3) -.002(3) -.015(2) .002(2) C26 .088(3) .068(3) .102(3) -.019(2) .000(3) -.002(2) C27 .134(4) .069(3) .170(5) .011(3) .051(4) .005(3) C1A' .054(2) .055(2) .062(2) -.004(2) -.002(2) .001(2) C1B' .052(2) .081(3) .072(2) -.006(2) -.002(2) .022(2) C1C' .110(3) .050(2) .062(2) -.002(2) -.021(2) .000(2) O1A' .103(2) .103(2) .054(2) -.009(2) -.001(2) .013(2) O1B' .050(2) .176(4) .138(3) -.003(2) .010(2) .040(2) O1C' .245(5) .043(2) .102(2) .003(2) -.035(3) -.014(2) C2A' .048(2) .074(3) .077(3) .016(2) .010(2) .009(2) C2B' .058(2) .049(2) .092(3) .003(2) -.016(2) .008(2) C2C' .045(2) .051(2) .076(3) -.001(2) -.003(2) .004(2) O2A' .081(2) .157(3) .081(2) .028(2) .035(2) .010(2) O2B' .093(2) .071(2) .161(3) -.017(2) -.054(2) -.002(2) O2C' .074(2) .059(2) .128(2) .0218(15) -.013(2) .008(2) C10' .055(2) .043(2) .057(2) .004(2) .005(2) .000(2) C11' .048(2) .048(2) .048(2) -.001(2) .0037(15) .004(2) C12' .085(3) .061(2) .055(2) -.003(2) .003(2) .002(2) C13' .087(3) .091(3) .047(2) -.004(2) .000(2) .018(2) C14' .068(2) .060(2) .064(2) .001(2) .004(2) .018(2) C15' .053(2) .046(2) .064(2) -.002(2) .008(2) .007(2) C16' .043(2) .043(2) .051(2) -.0017(14) .0041(14) .008(2) C17' .120(4) .074(3) .092(3) .001(3) .000(3) .041(2) C20' .052(2) .060(2) .062(2) -.001(2) .003(2) .002(2) C21' .060(2) .049(2) .049(2) -.017(2) -.007(2) .009(2) C22' .077(3) .054(2) .072(3) -.006(2) .006(2) .009(2) C23' .101(3) .047(2) .071(3) -.001(2) -.005(2) .003(2) C24' .093(3) .047(2) .059(2) -.024(2) -.006(2) .009(2) C25' .080(3) .085(3) .064(3) -.015(2) .011(2) .006(2) C26' .078(3) .049(2) .075(3) .005(2) -.004(2) .001(2) C27' .187(5) .071(3) .093(3) -.059(3) .001(3) .024(3) 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 Fe2 . 2.4224(10) yes Fe1 N1 . 1.963(3) yes Fe1 C16 . 1.979(4) yes Fe2 N1 . 1.952(3) yes Fe2 C16 . 2.160(3) yes Fe2 C11 . 2.372(4) yes Fe1 C1A . 1.823(4) yes Fe1 C1B . 1.761(5) yes Fe1 C1C . 1.766(4) yes Fe2 C2A . 1.751(4) yes Fe2 C2B . 1.793(4) yes Fe2 C2C . 1.793(4) yes N1 N2 . 1.468(4) yes N1 C10 . 1.448(4) yes N2 C20 . 1.206(5) yes C1A O1A . 1.124(4) no C1B O1B . 1.132(5) no C1C O1C . 1.126(4) no C2A O2A . 1.143(4) no C2B O2B . 1.125(4) no C2C O2C . 1.125(4) no C10 C11 . 1.495(5) yes C11 C12 . 1.399(5) no C11 C16 . 1.410(5) yes C12 C13 . 1.342(6) no C13 C14 . 1.393(6) no C14 C15 . 1.369(5) no C14 C17 . 1.507(6) no C15 C16 . 1.416(5) no C20 C21 . 1.466(6) yes C21 C22 . 1.365(6) no C21 C26 . 1.374(6) no C22 C23 . 1.346(7) no C23 C24 . 1.318(7) no C24 C25 . 1.338(5) no C24 C27 . 1.505(6) no C25 C26 . 1.377(6) no Fe1' Fe2' . 2.4176(9) yes Fe1' N1' . 1.965(2) yes Fe1' C16' . 1.991(3) yes Fe2' N1' . 1.952(2) yes Fe2' C16' . 2.165(3) yes Fe2' C11' . 2.388(3) yes Fe1' C1A' . 1.809(4) yes Fe1' C1B' . 1.759(4) yes Fe1' C1C' . 1.763(4) yes Fe2' C2A' . 1.746(4) yes Fe2' C2B' . 1.794(4) yes Fe2' C2C' . 1.786(4) yes N1' N2' . 1.409(3) yes N1' C10' . 1.466(4) yes N2' C20' . 1.229(4) yes C1A' O1A' . 1.126(4) no C1B' O1B' . 1.139(4) no C1C' O1C' . 1.130(4) no C2A' O2A' . 1.145(4) no C2B' O2B' . 1.126(4) no C2C' O2C' . 1.132(4) no C10' C11' . 1.502(4) yes C11' C12' . 1.393(4) no C11' C16' . 1.399(4) yes C12' C13' . 1.350(5) no C13' C14' . 1.395(5) no C14' C15' . 1.355(5) no C14' C17' . 1.511(5) no C15' C16' . 1.417(4) no C20' C21' . 1.478(4) yes C21' C22' . 1.359(5) no C21' C26' . 1.370(5) no C22' C23' . 1.361(5) no C23' C24' . 1.352(5) no C24' C25' . 1.373(5) no C24' C27' . 1.505(5) no C25' C26' . 1.404(5) no _cod_database_code 2007110