#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/13/2011332.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_2011332 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1097 _journal_page_last 1099 _publ_section_title ; A complex containing both five- and six-coordinate [bis(5-bromosalicylidene)benzene-1,2-diimine]chloroiron(III) ; loop_ _publ_author_name 'Elmali, Ayhan' 'Kavlakoglu, Ebru' 'Elerman, Yal\;c\?in' 'Svoboda, Ingrid' _chemical_formula_moiety 'C40 H26 Br4 Cl2 Fe2 N4 O5 , C3 H7 N O' _chemical_formula_sum 'C43 H33 Br4 Cl2 Fe2 N5 O6' _chemical_formula_iupac '[Fe Cl (C20 H12 N2 O2)] [Fe Cl (C20 H12 N2 O2) H2 O] , C3 H7 N O' _chemical_formula_weight 1218.01 _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 11.623(2) _cell_length_b 13.426(3) _cell_length_c 15.156(2) _cell_angle_alpha 76.440(10) _cell_angle_beta 71.300(10) _cell_angle_gamma 75.16(2) _cell_volume 2135.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 303(2) _exptl_crystal_density_diffrn 1.885 _diffrn_ambient_temperature 303(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 C1 .5895(2) .8416(2) -.19648(17) .0376(5) Uani d . 1 . . C C2 .5618(3) .8369(2) -.27935(19) .0450(6) Uani d . 1 . . C H2 .5529 .7739 -.2893 .054 Uiso calc R 1 . . H C3 .5480(3) .9249(2) -.34462(19) .0504(7) Uani d . 1 . . C H3 .5321 .9213 -.4000 .060 Uiso calc R 1 . . H C4 .5578(3) 1.0209(2) -.32857(19) .0468(6) Uani d . 1 . . C C5 .5909(2) 1.0276(2) -.25424(19) .0428(6) Uani d . 1 . . C H5 .6046 1.0907 -.2485 .051 Uiso calc R 1 . . H C6 .60558(17) .93825(17) -.18335(16) .0281(4) Uani d . 1 . . C C7 .63854(19) .94838(18) -.10442(18) .0344(5) Uani d . 1 . . C H7 .6556 1.0125 -.1048 .041 Uiso calc R 1 . . H C8 .68269(17) .89416(17) .04428(16) .0279(4) Uani d . 1 . . C C9 .6976(2) .99065(19) .05379(18) .0358(5) Uani d . 1 . . C H9 .6843 1.0493 .0086 .043 Uiso calc R 1 . . H C10 .7318(3) .9985(2) .1299(2) .0461(6) Uani d . 1 . . C H10 .7438 1.0625 .1351 .055 Uiso calc R 1 . . H C11 .7487(3) .9145(2) .1982(2) .0456(6) Uani d . 1 . . C H11 .7690 .9222 .2504 .055 Uiso calc R 1 . . H C12 .7356(3) .8167(2) .19018(19) .0414(5) Uani d . 1 . . C H12 .7479 .7589 .2364 .050 Uiso calc R 1 . . H C13 .70375(19) .80717(18) .11170(16) .0306(4) Uani d . 1 . . C C14 .7230(2) .62402(19) .14430(18) .0363(5) Uani d . 1 . . C H14 .7615 .6250 .1892 .044 Uiso calc R 1 . . H C15 .70860(18) .52477(17) .13592(17) .0313(4) Uani d . 1 . . C C16 .7342(2) .43837(19) .2038(2) .0429(6) Uani d . 1 . . C H16 .7646 .4467 .2509 .052 Uiso calc R 1 . . H C17 .7163(2) .34372(19) .20309(19) .0396(5) Uani d . 1 . . C C18 .6785(3) .3274(2) .1314(2) .0451(6) Uani d . 1 . . C H18 .6678 .2614 .1303 .054 Uiso calc R 1 . . H C19 .6568(2) .4097(2) .06121(19) .0430(5) Uani d . 1 . . C H19 .6324 .3986 .0122 .052 Uiso calc R 1 . . H C20 .6706(2) .50897(18) .06226(17) .0338(5) Uani d . 1 . . C C21 .0220(2) .64206(17) .06125(15) .0293(4) Uani d . 1 . . C C22 -.0131(2) .64577(17) -.01937(16) .0308(4) Uani d . 1 . . C H22 -.0280 .5851 -.0295 .037 Uiso calc R 1 . . H C23 -.0264(2) .73486(19) -.08421(16) .0338(5) Uani d . 1 . . C H23 -.0497 .7348 -.1375 .041 Uiso calc R 1 . . H C24 -.0046(2) .82493(17) -.06884(15) .0337(5) Uani d . 1 . . C C25 .0305(2) .82683(18) .00808(16) .0332(5) Uani d . 1 . . C H25 .0453 .8885 .0164 .040 Uiso calc R 1 . . H C26 .04462(18) .73498(16) .07551(14) .0258(4) Uani d . 1 . . C C27 .0795(2) .74462(15) .15439(16) .0319(5) Uani d . 1 . . C H27 .0941 .8094 .1549 .038 Uiso calc R 1 . . H C28 .12707(17) .69104(16) .30157(14) .0265(4) Uani d . 1 . . C C29 .1448(3) .7876(2) .30986(18) .0414(5) Uani d . 1 . . C H29 .1355 .8450 .2627 .050 Uiso calc R 1 . . H C30 .1753(3) .7983(2) .3861(2) .0457(6) Uani d . 1 . . C H30 .1904 .8618 .3896 .055 Uiso calc R 1 . . H C31 .1838(2) .7150(2) .45773(16) .0394(5) Uani d . 1 . . C H31 .2013 .7236 .5109 .047 Uiso calc R 1 . . H C32 .1670(2) .61966(19) .45266(18) .0373(5) Uani d . 1 . . C H32 .1755 .5635 .5010 .045 Uiso calc R 1 . . H C33 .13706(18) .60717(16) .37444(15) .0274(4) Uani d . 1 . . C C34 .1392(2) .42479(18) .41978(16) .0328(5) Uani d . 1 . . C H34 .1658 .4289 .4703 .039 Uiso calc R 1 . . H C35 .1263(2) .32462(16) .41260(15) .0298(4) Uani d . 1 . . C C36 .1529(3) .2424(2) .48497(18) .0432(6) Uani d . 1 . . C H36 .1779 .2557 .5328 .052 Uiso calc R 1 . . H C37 .1420(3) .14210(19) .48525(18) .0421(6) Uani d . 1 . . C C38 .1010(3) .1223(2) .4157(2) .0493(7) Uani d . 1 . . C H38 .0923 .0550 .4167 .059 Uiso calc R 1 . . H C39 .0732(3) .20162(19) .34563(19) .0415(5) Uani d . 1 . . C H39 .0463 .1872 .2993 .050 Uiso calc R 1 . . H C40 .0845(2) .30354(19) .34234(16) .0348(5) Uani d . 1 . . C C41 .4249(7) .5011(6) .2856(5) .133(2) Uiso d . 1 . . C H41 .3963 .5598 .2459 .159 Uiso calc R 1 . . H C42 .4987(7) .6138(6) .3465(6) .134(2) Uiso d . 1 . . C C43 .4802(7) .4209(6) .4389(6) .130(2) Uiso d . 1 . . C N1 .64745(16) .87646(14) -.03096(14) .0297(4) Uani d . 1 . . N N2 .68773(16) .71265(14) .09546(13) .0293(4) Uani d . 1 . . N N3 .09279(17) .67244(14) .22516(13) .0310(4) Uani d . 1 . . N N4 .11733(15) .51043(13) .36256(12) .0262(3) Uani d . 1 . . N N5 .4683(5) .5056(5) .3613(4) .1257(17) Uiso d . 1 . . N O1 .6001(2) .75622(14) -.13398(13) .0483(4) Uani d . 1 . . O O2 .64845(17) .58715(13) -.00673(12) .0391(4) Uani d . 1 . . O O3 .02901(18) .55553(13) .12256(12) .0398(4) Uani d . 1 . . O O4 .0512(2) .37665(14) .27579(14) .0476(5) Uani d . 1 . . O O6 .4290(2) .41346(19) .27824(16) .0650(6) Uani d . 1 . . O Cl1 .40113(5) .75915(5) .08624(5) .04839(17) Uani d . 1 . . Cl Cl2 -.14784(5) .57896(5) .33544(4) .04354(16) Uani d . 1 . . Cl Br1 .53132(4) 1.14127(3) -.42098(3) .07280(14) Uani d . 1 . . Br Br2 .74309(4) .22994(2) .30045(3) .06775(13) Uani d . 1 . . Br Br3 -.02725(3) .94973(2) -.15805(2) .04942(11) Uani d . 1 . . Br Br4 .17305(5) .03356(2) .58348(3) .07630(15) Uani d . 1 . . Br Fe1 .59591(3) .73188(2) -.00593(2) .03104(11) Uani d . 1 . . Fe Fe2 .05840(3) .52017(2) .24315(2) .03298(11) Uani d . 1 . . Fe O5 .25313(18) .48039(16) .17702(14) .0520(5) Uani d . 1 . . O HO51 .2901 .5394 .1502 .062 Uiso d . 1 . . H HO52 .2756 .4450 .1374 .062 Uiso d . 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 C1 .0539(13) .0325(12) .0307(11) -.0120(10) -.0152(10) -.0049(10) C2 .0670(16) .0353(13) .0367(13) -.0124(11) -.0214(11) -.0011(10) C3 .0792(19) .0444(16) .0335(13) -.0177(14) -.0224(12) -.0019(11) C4 .0576(15) .0356(14) .0392(13) -.0092(11) -.0135(11) .0087(11) C5 .0526(13) .0356(13) .0433(13) -.0176(11) -.0187(11) .0051(11) C6 .0249(9) .0223(10) .0366(11) -.0034(7) -.0060(8) -.0086(8) C7 .0313(10) .0264(11) .0433(12) -.0051(8) -.0115(9) -.0007(9) C8 .0242(9) .0219(10) .0384(11) -.0019(7) -.0118(8) -.0054(8) C9 .0418(11) .0234(11) .0401(12) -.0048(9) -.0088(9) -.0069(9) C10 .0561(14) .0311(13) .0565(16) -.0138(11) -.0150(12) -.0128(12) C11 .0580(15) .0392(14) .0470(14) -.0069(11) -.0255(12) -.0088(12) C12 .0602(14) .0300(13) .0368(12) -.0040(10) -.0197(11) -.0079(10) C13 .0327(10) .0283(11) .0325(11) -.0081(8) -.0122(8) -.0015(9) C14 .0374(11) .0354(12) .0446(13) -.0102(9) -.0195(9) -.0081(10) C15 .0263(9) .0216(10) .0444(12) -.0031(7) -.0117(8) -.0017(9) C16 .0542(14) .0241(11) .0607(16) -.0138(10) -.0339(12) .0056(11) C17 .0333(10) .0255(12) .0535(15) -.0019(9) -.0126(10) .0021(10) C18 .0597(15) .0247(12) .0500(15) -.0081(10) -.0116(12) -.0097(10) C19 .0563(14) .0296(12) .0434(13) -.0093(10) -.0114(11) -.0091(10) C20 .0348(10) .0253(11) .0355(11) .0017(8) -.0073(8) -.0058(9) C21 .0421(11) .0196(10) .0222(9) -.0033(8) -.0073(8) -.0009(8) C22 .0411(11) .0185(10) .0354(11) -.0004(8) -.0194(9) -.0034(8) C23 .0407(11) .0309(12) .0303(11) -.0099(9) -.0111(9) -.0010(9) C24 .0492(12) .0219(11) .0262(10) -.0029(9) -.0118(9) .0004(8) C25 .0452(11) .0205(10) .0311(11) -.0060(8) -.0063(9) -.0053(8) C26 .0297(9) .0226(10) .0241(9) -.0059(7) -.0078(7) -.0005(8) C27 .0437(11) .0118(9) .0399(12) -.0076(8) -.0094(9) -.0043(8) C28 .0262(9) .0229(10) .0278(10) .0005(7) -.0018(7) -.0130(8) C29 .0646(15) .0284(12) .0373(12) -.0170(11) -.0162(11) -.0054(10) C30 .0615(15) .0324(13) .0498(15) -.0073(11) -.0193(12) -.0161(11) C31 .0568(13) .0422(14) .0259(10) -.0109(11) -.0146(10) -.0127(10) C32 .0508(12) .0233(11) .0380(12) -.0068(9) -.0171(10) .0007(9) C33 .0332(9) .0189(10) .0285(10) -.0001(7) -.0070(8) -.0086(8) C34 .0381(11) .0299(12) .0345(11) -.0052(8) -.0171(9) -.0047(9) C35 .0401(10) .0194(10) .0284(10) -.0020(8) -.0088(8) -.0065(8) C36 .0674(16) .0337(13) .0307(12) -.0095(11) -.0200(11) -.0012(10) C37 .0634(15) .0233(12) .0350(12) .0021(10) -.0195(11) .0006(9) C38 .0843(19) .0198(12) .0445(14) -.0139(12) -.0194(13) -.0003(10) C39 .0642(15) .0232(11) .0452(13) -.0080(10) -.0248(11) -.0081(10) C40 .0465(12) .0275(11) .0293(11) -.0066(9) -.0129(9) -.0001(9) N1 .0345(8) .0207(8) .0367(10) -.0052(7) -.0143(7) -.0040(7) N2 .0319(8) .0230(9) .0331(9) -.0065(7) -.0077(7) -.0053(7) N3 .0394(9) .0231(9) .0317(9) -.0078(7) -.0095(7) -.0057(7) N4 .0329(8) .0189(8) .0251(8) -.0014(6) -.0104(6) -.0011(6) O1 .0863(13) .0273(9) .0369(9) -.0142(9) -.0251(9) -.0016(7) O2 .0618(10) .0232(8) .0306(8) -.0011(7) -.0137(7) -.0081(6) O3 .0711(11) .0228(8) .0325(8) -.0144(7) -.0210(8) -.0027(6) O4 .0853(13) .0262(8) .0483(10) -.0171(8) -.0444(10) .0047(7) O6 .0713(13) .0618(14) .0563(12) -.0114(11) .0125(10) -.0432(11) Cl1 .0367(3) .0357(3) .0686(4) -.0056(2) -.0101(3) -.0086(3) Cl2 .0448(3) .0468(4) .0390(3) -.0073(2) -.0180(2) .0001(3) Br1 .1178(3) .0486(2) .0620(2) -.02256(19) -.0529(2) .01801(16) Br2 .0942(3) .03172(18) .0806(3) -.01445(15) -.0456(2) .01674(15) Br3 .0762(2) .02706(16) .04694(18) -.01038(13) -.03038(14) .00904(12) Br4 .1405(4) .03148(18) .0678(2) -.01640(18) -.0608(2) .01534(15) Fe1 .04282(19) .01812(17) .03405(19) -.00424(12) -.01543(14) -.00315(13) Fe2 .0534(2) .01874(17) .03040(18) -.00679(13) -.01992(14) .00041(13) O5 .0582(11) .0463(11) .0461(10) .0063(8) -.0086(8) -.0235(9) 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 C1 O1 . 1.312(3) ? C1 C2 . 1.412(3) ? C1 C6 . 1.423(3) ? C2 C3 . 1.362(4) ? C2 H2 . .9300 ? C3 C4 . 1.404(4) ? C3 H3 . .9300 ? C4 C5 . 1.330(4) ? C4 Br1 . 1.905(3) ? C5 C6 . 1.425(4) ? C5 H5 . .9300 ? C6 C7 . 1.412(3) ? C7 N1 . 1.304(3) ? C7 H7 . .9300 ? C8 C13 . 1.387(3) ? C8 C9 . 1.395(3) ? C8 N1 . 1.415(3) ? C9 C10 . 1.368(4) ? C9 H9 . .9300 ? C10 C11 . 1.360(4) ? C10 H10 . .9300 ? C11 C12 . 1.397(4) ? C11 H11 . .9300 ? C12 C13 . 1.395(3) ? C12 H12 . .9300 ? C13 N2 . 1.415(3) ? C14 N2 . 1.290(3) ? C14 C15 . 1.424(3) ? C14 H14 . .9300 ? C15 C16 . 1.398(3) ? C15 C20 . 1.400(3) ? C16 C17 . 1.342(4) ? C16 H16 . .9300 ? C17 C18 . 1.374(4) ? C17 Br2 . 1.898(3) ? C18 C19 . 1.377(4) ? C18 H18 . .9300 ? C19 C20 . 1.386(3) ? C19 H19 . .9300 ? C20 O2 . 1.335(3) ? C21 O3 . 1.309(3) ? C21 C22 . 1.393(3) ? C21 C26 . 1.415(3) ? C22 C23 . 1.368(3) ? C22 H22 . .9300 ? C23 C24 . 1.382(3) ? C23 H23 . .9300 ? C24 C25 . 1.360(3) ? C24 Br3 . 1.909(2) ? C25 C26 . 1.416(3) ? C25 H25 . .9300 ? C26 C27 . 1.421(3) ? C27 N3 . 1.287(3) ? C27 H27 . .9300 ? C28 C33 . 1.390(3) ? C28 C29 . 1.403(3) ? C28 N3 . 1.430(3) ? C29 C30 . 1.359(4) ? C29 H29 . .9300 ? C30 C31 . 1.372(4) ? C30 H30 . .9300 ? C31 C32 . 1.366(4) ? C31 H31 . .9300 ? C32 C33 . 1.394(3) ? C32 H32 . .9300 ? C33 N4 . 1.436(3) ? C34 N4 . 1.290(3) ? C34 C35 . 1.423(3) ? C34 H34 . .9300 ? C35 C36 . 1.412(3) ? C35 C40 . 1.412(3) ? C36 C37 . 1.383(4) ? C36 H36 . .9300 ? C37 C38 . 1.388(4) ? C37 Br4 . 1.878(2) ? C38 C39 . 1.371(4) ? C38 H38 . .9300 ? C39 C40 . 1.396(3) ? C39 H39 . .9300 ? C40 O4 . 1.312(3) ? C41 O6 . 1.195(8) ? C41 N5 . 1.413(9) ? C41 H41 . .9300 ? C42 N5 . 1.532(9) ? C43 N5 . 1.446(9) ? N1 Fe1 . 2.0918(19) y N2 Fe1 . 2.0715(19) y N3 Fe2 . 2.1215(19) y N4 Fe2 . 2.0974(17) y O1 Fe1 . 1.8775(18) y O2 Fe1 . 1.8834(17) y O3 Fe2 . 1.8956(17) y O4 Fe2 . 1.8904(18) y Cl1 Fe1 . 2.2356(8) y Cl2 Fe2 . 2.3926(8) y Fe2 O5 . 2.142(2) y O5 HO51 . .943(2) y O5 HO52 . .7897(17) y _cod_database_code 2011332