#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012467.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_2012467 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m34 _journal_page_last m35 _publ_section_title ; Aqua(1,10-phenanthroline)(nitrilotriacetato)iron(III) monohydrate: a seven-coordinate iron(III) complex ; _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 'Yaoyu Feng,' 'Ong, Say-Leong' 'Hu, Jiangyong' 'Ng, Wun-Jern' _chemical_formula_moiety 'C18 H16 Fe N3 O7, H2 O' _chemical_formula_sum 'C18 H18 Fe N3 O8' _chemical_formula_IUPAC '[Fe(C6 H6 N O6)(C12 H8 N2)(H2 O)].H2 O' _chemical_formula_weight 460.20 _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 11.7051(5) _cell_length_b 8.0381(3) _cell_length_c 19.8739(7) _cell_angle_alpha 90.00 _cell_angle_beta 92.879(2) _cell_angle_gamma 90.00 _cell_volume 1867.51(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.637 _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 Fe .20451(3) .26301(3) .123392(15) .02161(11) Uani d . 1 . . Fe O1 .28839(13) .05034(18) .15071(8) .0283(4) Uani d . 1 . . O O2 .28711(15) -.22592(19) .14949(10) .0388(4) Uani d . 1 . . O O3 .08277(13) .23425(17) .04966(7) .0267(4) Uani d . 1 . . O O4 -.09738(15) .1759(2) .01638(8) .0418(4) Uani d . 1 . . O O5 .16469(15) .3437(2) .21563(8) .0353(4) Uani d . 1 . . O O6 .14334(16) .2722(2) .32247(8) .0413(5) Uani d . 1 . . O O7 .17502(19) .5088(2) .09580(9) .0337(4) Uani d . 1 . . O O8 .05410(18) .0701(2) .42309(12) .0444(5) Uani d . 1 . . O N1 .37406(17) .3730(2) .15566(9) .0287(5) Uani d . 1 . . N N2 .31620(16) .2314(2) .03656(9) .0262(4) Uani d . 1 . . N N3 .06959(16) .0781(2) .16354(9) .0251(4) Uani d . 1 . . N H1 .340(2) .454(3) .2449(13) .045(8) Uiso d . 1 . . H H2 .529(3) .553(4) .2748(15) .071(10) Uiso d . 1 . . H H3 .672(3) .527(4) .1961(15) .073(10) Uiso d . 1 . . H H5 .717(3) .418(3) .0848(13) .047(9) Uiso d . 1 . . H H6 .681(2) .292(3) -.0165(13) .043(8) Uiso d . 1 . . H H8 .529(2) .160(3) -.0955(13) .050(8) Uiso d . 1 . . H H9 .340(2) .079(3) -.1116(14) .053(8) Uiso d . 1 . . H H10 .211(2) .117(3) -.0263(12) .042(8) Uiso d . 1 . . H H13A .091(2) -.094(3) .0944(13) .040(7) Uiso d . 1 . . H H13B .076(2) -.178(4) .1637(13) .049(8) Uiso d . 1 . . H H15A -.069(2) .232(3) .1548(12) .036(7) Uiso d . 1 . . H H15B -.098(2) .047(3) .1334(11) .032(7) Uiso d . 1 . . H H17B .001(2) .080(3) .2557(12) .043(7) Uiso d . 1 . . H H17A .122(2) -.011(3) .2557(12) .040(7) Uiso d . 1 . . H H20 .083(3) .129(4) .3952(14) .051(10) Uiso d . 1 . . H H21 .069(3) .109(4) .4611(17) .073(12) Uiso d . 1 . . H H22 .214(3) .591(4) .1193(15) .079(11) Uiso d . 1 . . H H23 .110(3) .531(4) .0908(16) .069(12) Uiso d . 1 . . H C1 .4008(3) .4463(3) .21448(14) .0402(6) Uani d . 1 . . C C2 .5106(3) .5040(4) .23225(17) .0526(8) Uani d . 1 . . C C3 .5943(3) .4867(4) .18794(17) .0554(9) Uani d . 1 . . C C4 .5701(2) .4103(3) .12480(14) .0418(7) Uani d . 1 . . C C5 .6526(3) .3853(4) .07545(18) .0547(9) Uani d . 1 . . C C6 .6247(3) .3126(4) .01623(18) .0532(8) Uani d . 1 . . C C7 .5102(2) .2566(3) .00021(13) .0379(6) Uani d . 1 . . C C8 .4760(3) .1794(4) -.06066(14) .0461(7) Uani d . 1 . . C C9 .3655(3) .1299(4) -.07095(14) .0441(7) Uani d . 1 . . C C10 .2876(2) .1575(3) -.02136(12) .0354(6) Uani d . 1 . . C C11 .4272(2) .2796(3) .04767(12) .0289(5) Uani d . 1 . . C C12 .4576(2) .3564(3) .11131(12) .0287(5) Uani d . 1 . . C C13 .1083(2) -.0849(3) .13960(13) .0274(5) Uani d . 1 . . C C14 .2375(2) -.0907(3) .14758(11) .0251(5) Uani d . 1 . . C C15 -.0399(2) .1308(3) .13152(12) .0309(5) Uani d . 1 . . C C16 -.0208(2) .1821(3) .05961(11) .0287(5) Uani d . 1 . . C C17 .0738(2) .0869(3) .23721(11) .0302(5) Uani d . 1 . . C C18 .1315(2) .2460(3) .26142(11) .0270(5) Uani d . 1 . . C 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 Fe .01980(18) .02124(17) .02356(17) -.00200(13) -.00100(12) -.00070(13) O1 .0219(9) .0247(8) .0378(9) -.0034(7) -.0044(7) .0022(7) O2 .0304(10) .0242(8) .0614(11) .0027(7) -.0021(9) -.0012(8) O3 .0219(9) .0320(8) .0259(8) -.0017(7) -.0017(6) -.0010(7) O4 .0270(10) .0580(11) .0392(10) -.0019(9) -.0103(8) -.0049(9) O5 .0426(11) .0290(9) .0349(9) -.0087(8) .0087(8) -.0085(8) O6 .0451(12) .0517(11) .0272(9) -.0026(9) .0037(8) -.0091(8) O7 .0324(12) .0230(8) .0449(10) .0016(8) -.0073(9) .0018(8) O8 .0452(13) .0447(11) .0427(12) -.0076(9) -.0034(10) .0027(11) N1 .0270(12) .0257(10) .0328(11) -.0036(8) -.0061(9) .0014(9) N2 .0208(10) .0289(10) .0287(10) .0004(8) -.0006(8) .0021(8) N3 .0229(11) .0258(9) .0264(9) .0015(8) .0006(8) -.0030(8) C1 .0395(17) .0394(14) .0404(15) -.0066(13) -.0106(13) -.0018(13) C2 .047(2) .0532(18) .0554(18) -.0122(15) -.0236(17) -.0089(16) C3 .0316(18) .0586(19) .073(2) -.0156(15) -.0228(17) .0024(16) C4 .0233(15) .0418(15) .0594(17) -.0060(12) -.0079(13) .0111(13) C5 .0227(17) .064(2) .077(2) -.0097(15) -.0028(16) .0150(18) C6 .0267(17) .066(2) .068(2) .0020(15) .0142(16) .0162(18) C7 .0254(14) .0427(15) .0462(15) .0035(12) .0061(11) .0107(12) C8 .0363(18) .0581(17) .0455(16) .0122(14) .0171(14) .0024(15) C9 .0404(19) .0567(17) .0355(14) .0045(14) .0063(13) -.0085(14) C10 .0300(16) .0430(14) .0334(13) .0010(12) .0024(12) -.0045(12) C11 .0218(13) .0271(11) .0377(13) .0013(10) -.0003(10) .0096(10) C12 .0203(13) .0269(11) .0383(13) -.0015(10) -.0053(10) .0074(11) C13 .0251(14) .0238(12) .0332(13) -.0031(10) -.0012(11) -.0050(11) C14 .0248(13) .0237(11) .0266(11) -.0002(10) -.0002(10) .0003(9) C15 .0178(13) .0338(13) .0409(14) -.0008(11) .0009(11) -.0012(12) C16 .0224(14) .0292(12) .0340(13) .0016(10) -.0030(10) -.0069(10) C17 .0312(15) .0332(13) .0263(12) -.0043(11) .0035(11) -.0017(10) C18 .0218(12) .0319(12) .0278(12) .0043(10) .0047(9) -.0033(11) 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 Fe O3 . 2.0054(15) y Fe O5 . 2.0208(15) y Fe O1 . 2.0316(15) y Fe O7 . 2.0744(16) y Fe N2 . 2.2311(19) y Fe N1 . 2.2370(19) y Fe N3 . 2.3381(19) y O1 C14 . 1.281(3) ? O2 C14 . 1.232(3) ? O3 C16 . 1.307(3) ? O4 C16 . 1.211(3) ? O5 C18 . 1.277(3) ? O6 C18 . 1.232(3) ? O7 H22 . .92(4) ? O7 H23 . .79(4) ? O8 H20 . .81(3) ? O8 H21 . .83(3) ? N1 C1 . 1.332(3) ? N1 C12 . 1.355(3) ? N2 C10 . 1.324(3) ? N2 C11 . 1.363(3) ? N3 C17 . 1.464(3) ? N3 C15 . 1.465(3) ? N3 C13 . 1.473(3) ? C1 C2 . 1.395(4) ? C1 H1 . .96(3) ? C2 C3 . 1.357(5) ? C2 H2 . .95(3) ? C3 C4 . 1.413(4) ? C3 H3 . .97(3) ? C4 C12 . 1.400(3) ? C4 C5 . 1.424(4) ? C5 C6 . 1.340(5) ? C5 H5 . .81(3) ? C6 C7 . 1.434(4) ? C6 H6 . .97(3) ? C7 C11 . 1.400(3) ? C7 C8 . 1.400(4) ? C8 C9 . 1.358(4) ? C8 H8 . .96(3) ? C9 C10 . 1.394(4) ? C9 H9 . .94(3) ? C10 H10 . .96(3) ? C11 C12 . 1.436(3) ? C13 C14 . 1.513(3) ? C13 H13A . .92(2) ? C13 H13B . .97(3) ? C15 C16 . 1.515(3) ? C15 H15A . 1.01(2) ? C15 H15B . .96(2) ? C17 C18 . 1.513(3) ? C17 H17B . .95(3) ? C17 H17A . 1.02(3) ? _cod_database_code 2012467