#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011563.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_2011563 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e491 _journal_page_last e492 _publ_section_title ; Redetermination of fac-tris(benzohydroxamato)iron(III) trihydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Marmion, Celine J.' 'Murphy, Terry' 'Starikova, Zoya' 'Nolan, Kevin B.' _chemical_name_common 'tris(benzohydroxamato)iron(III) trihydrate' _chemical_formula_moiety 'C21 H18 Fe N3 O6, 3H2 O' _chemical_formula_sum 'C21 H24 Fe N3 O9' _chemical_formula_iupac '[Fe (C7 H6 N O2)3], 3H2 O' _chemical_formula_weight 518.28 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.9459(9) _cell_length_b 13.1082(9) _cell_length_c 13.9889(9) _cell_angle_alpha 90 _cell_angle_beta 90.300(2) _cell_angle_gamma 90 _cell_volume 2373.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.450 _diffrn_ambient_temperature 200(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 Fe1 -.25900(3) .40892(3) -.19345(3) .02924(12) Uani d . 1 . . Fe O11 -.38044(15) .44307(14) -.11478(13) .0351(5) Uani d . 1 . . O O12 -.33371(14) .27069(13) -.18513(12) .0313(5) Uani d . 1 . . O O21 -.15576(14) .41026(15) -.08935(12) .0337(5) Uani d . 1 . . O O22 -.14393(14) .32378(14) -.25179(13) .0334(5) Uani d . 1 . . O O31 -.23216(15) .55460(13) -.21696(12) .0335(5) Uani d . 1 . . O O32 -.31330(14) .42429(14) -.33127(12) .0326(5) Uani d . 1 . . O N11 -.4450(2) .3620(2) -.10111(17) .0346(6) Uani d . 1 . . N N21 -.0645(2) .36664(18) -.11733(18) .0333(6) Uani d . 1 . . N N31 -.26717(18) .5841(2) -.30532(16) .0318(6) Uani d . 1 . . N C1 -.4182(2) .2742(2) -.13834(18) .0265(7) Uani d . 1 . . C C11 -.4864(2) .1850(2) -.1281(2) .0324(7) Uani d . 1 . . C C12 -.4996(2) .1206(2) -.2059(2) .0401(8) Uani d . 1 . . C C13 -.5652(2) .0379(3) -.1977(3) .0504(10) Uani d . 1 . . C C14 -.6151(3) .0183(3) -.1141(3) .0578(10) Uani d . 1 . . C C15 -.6013(2) .0806(3) -.0363(2) .0517(9) Uani d . 1 . . C C16 -.5373(2) .1640(2) -.0434(2) .0413(8) Uani d . 1 . . C C2 -.0624(2) .3212(2) -.2010(2) .0303(7) Uani d . 1 . . C C21 .0309(2) .2669(2) -.2339(2) .0332(7) Uani d . 1 . . C C22 .0191(2) .1968(2) -.3072(2) .0417(8) Uani d . 1 . . C C23 .1021(3) .1428(3) -.3410(2) .0538(10) Uani d . 1 . . C C24 .1991(3) .1584(3) -.3031(3) .0599(11) Uani d . 1 . . C C25 .2119(3) .2279(3) -.2297(3) .0566(10) Uani d . 1 . . C C26 .1289(2) .2819(2) -.1948(2) .0449(9) Uani d . 1 . . C C3 -.3067(2) .5161(2) -.36226(19) .0272(7) Uani d . 1 . . C C31 -.3428(2) .5450(2) -.45915(19) .0289(7) Uani d . 1 . . C C32 -.3480(2) .6458(2) -.4876(2) .0394(8) Uani d . 1 . . C C33 -.3848(3) .6700(3) -.5779(2) .0534(10) Uani d . 1 . . C C34 -.4149(2) .5935(3) -.6396(2) .0506(9) Uani d . 1 . . C C35 -.4088(2) .4937(3) -.6116(2) .0438(9) Uani d . 1 . . C C36 -.3736(2) .4691(2) -.5220(2) .0364(8) Uani d . 1 . . C O1 .36854(18) .40503(19) -.02120(16) .0504(6) Uani d . 1 . . O O2 .0724(2) .4019(2) .0249(2) .0743(9) Uani d . 1 . . O O3 .2309(2) .28186(17) .08850(16) .0444(7) Uani d . 1 . . O H11 -.506(2) .3746(19) -.0746(16) .027(8) Uiso d . 1 . . H H21 -.014(2) .375(2) -.076(2) .053(11) Uiso d . 1 . . H H31 -.244(2) .644(2) -.3242(18) .040(9) Uiso d . 1 . . H H1A .330(3) .366(3) .002(2) .076 Uiso d . 1 . . H H1B .370(3) .451(3) .025(2) .076 Uiso d . 1 . . H H2A .114(3) .364(3) .048(3) .112 Uiso d . 1 . . H H2B .119(3) .422(4) -.018(3) .112 Uiso d . 1 . . H H3A .229(3) .228(3) .102(3) .067 Uiso d . 1 . . H H3B .237(3) .319(2) .140(2) .067 Uiso d . 1 . . H H12 -.4641 .1332 -.2639 .048 Uiso calc R 1 . . H H13 -.5757 -.0058 -.2511 .060 Uiso calc R 1 . . H H14 -.6597 -.0391 -.1097 .069 Uiso calc R 1 . . H H15 -.6357 .0663 .0221 .062 Uiso calc R 1 . . H H16 -.5279 .2076 .0102 .050 Uiso calc R 1 . . H H22 -.0473 .1860 -.3344 .050 Uiso calc R 1 . . H H23 .0924 .0945 -.3908 .065 Uiso calc R 1 . . H H24 .2566 .1217 -.3271 .072 Uiso calc R 1 . . H H25 .2787 .2386 -.2031 .068 Uiso calc R 1 . . H H26 .1386 .3292 -.1441 .054 Uiso calc R 1 . . H H32 -.3263 .6985 -.4453 .047 Uiso calc R 1 . . H H33 -.3893 .7393 -.5974 .064 Uiso calc R 1 . . H H34 -.4399 .6101 -.7017 .061 Uiso calc R 1 . . H H35 -.4291 .4412 -.6546 .053 Uiso calc R 1 . . H H36 -.3704 .3996 -.5029 .044 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 .0307(2) .0214(2) .0356(2) -.0006(2) -.00118(18) -.0010(2) O11 .0351(12) .0202(12) .0502(13) -.0083(10) .0086(10) -.0043(9) O12 .0319(12) .0189(12) .0431(12) .0017(9) .0043(10) -.0007(9) O21 .0338(12) .0312(12) .0361(11) .0073(11) -.0003(9) -.0032(10) O22 .0293(12) .0352(13) .0357(11) .0021(10) -.0068(10) -.0053(9) O31 .0452(13) .0267(12) .0285(12) -.0070(9) -.0090(10) .0014(8) O32 .0390(12) .0183(12) .0405(11) -.0023(10) -.0084(9) -.0012(9) N11 .0310(16) .0309(17) .0418(16) -.0007(14) .0067(13) -.0058(13) N21 .0339(17) .0286(16) .0374(16) .0004(13) -.0078(14) -.0002(12) N31 .0441(17) .0190(15) .0324(14) -.0073(14) -.0028(12) .0011(13) C1 .0299(18) .0206(18) .0291(16) .0041(14) -.0013(14) -.0002(13) C11 .0287(18) .0195(18) .0491(19) .0050(15) .0019(15) .0005(15) C12 .0313(19) .033(2) .056(2) .0015(16) -.0001(16) -.0095(16) C13 .038(2) .031(2) .082(3) .0010(17) -.003(2) -.0232(19) C14 .042(2) .028(2) .103(3) -.0096(18) .008(2) -.001(2) C15 .042(2) .040(2) .074(2) -.0061(19) .0116(18) .015(2) C16 .040(2) .032(2) .052(2) -.0044(16) .0076(17) -.0009(16) C2 .0343(19) .0195(18) .0371(18) -.0044(15) -.0028(15) .0049(14) C21 .0367(19) .0232(19) .0398(18) .0026(15) .0037(15) .0085(14) C22 .039(2) .046(2) .040(2) .0123(18) -.0017(16) .0043(16) C23 .061(3) .056(3) .044(2) .022(2) .002(2) .0020(17) C24 .052(3) .060(3) .069(3) .026(2) .016(2) .009(2) C25 .034(2) .054(3) .081(3) .006(2) .002(2) .014(2) C26 .035(2) .041(2) .058(2) .0039(17) -.0022(17) .0000(17) C3 .0257(17) .0218(18) .0340(17) .0009(14) -.0004(14) -.0043(14) C31 .0261(17) .0276(19) .0330(17) .0010(14) .0031(14) .0010(14) C32 .049(2) .029(2) .0402(19) -.0001(17) -.0030(16) -.0026(15) C33 .066(3) .043(2) .051(2) .001(2) -.008(2) .0144(19) C34 .055(2) .063(3) .0335(18) -.004(2) -.0073(16) .008(2) C35 .047(2) .047(2) .0369(19) .0019(18) -.0038(16) -.0099(16) C36 .0388(19) .032(2) .0388(19) .0027(16) .0014(15) -.0064(15) O1 .0532(16) .0373(16) .0608(16) -.0069(13) .0221(12) -.0124(12) O2 .074(2) .057(2) .092(2) .0168(17) -.0498(16) -.0153(18) O3 .0645(16) .0302(15) .0384(13) .0026(14) -.0046(12) .0008(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 Fe1 O11 . 1.9753(19) yes Fe1 O21 . 1.9715(18) yes Fe1 O31 . 1.9689(18) yes Fe1 O12 . 2.0577(18) yes Fe1 O22 . 2.0356(18) yes Fe1 O32 . 2.0585(17) yes O11 N11 . 1.366(3) no O21 N21 . 1.371(3) no O31 N31 . 1.370(3) no O12 C1 . 1.278(3) no O22 C2 . 1.269(3) no O32 C3 . 1.282(3) no N11 C1 . 1.311(3) no N21 C2 . 1.314(3) no N31 C3 . 1.299(3) no C1 C11 . 1.473(4) no C2 C21 . 1.477(4) no C3 C31 . 1.481(4) no C11 C12 . 1.386(4) no C11 C16 . 1.387(4) no C12 C13 . 1.382(4) no C13 C14 . 1.364(4) no C14 C15 . 1.372(4) no C15 C16 . 1.376(4) no C21 C22 . 1.384(4) no C21 C26 . 1.394(4) no C22 C23 . 1.372(4) no C23 C24 . 1.376(4) no C24 C25 . 1.382(4) no C25 C26 . 1.378(4) no C31 C32 . 1.381(4) no C31 C36 . 1.387(4) no C32 C33 . 1.385(4) no C33 C34 . 1.378(4) no C34 C35 . 1.367(4) no C35 C36 . 1.370(4) no N11 H11 . .89(2) no N21 H21 . .88(3) no N31 H31 . .88(3) no O1 H1A . .79(3) no O1 H1B . .88(3) no O2 H2A . .80(4) no O2 H2B . .89(4) no O3 H3A . .74(3) no O3 H3B . .88(3) no _cod_database_code 2011563