#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011255.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_2011255 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e320 _journal_page_last e320 _publ_section_title ; Tris(2,2'-bipyridyl-N,N')iron(II) diperchlorate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Batten, Stuart R.' 'Murray, Keith S.' 'Sinclair, Nathan J.' _chemical_name_common ; Tris(2,2'-bipyridyl-N,N')iron(II) diperchlorate ; _chemical_formula_moiety 'C30 H24 Fe N6 2+, 2Cl1 O4 1-' _chemical_formula_sum 'C30 H24 Cl2 Fe N6 O8' _chemical_formula_iupac '[Fe (C10 H8 N2)3] (Cl O4)2' _chemical_formula_weight 723.30 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.0545(10) _cell_length_b 10.5812(6) _cell_length_c 15.9456(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.332(6) _cell_angle_gamma 90.00 _cell_volume 2876.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.670 _diffrn_ambient_temperature 150(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 .5000 .52947(7) .7500 .0155(2) Uani d S 1 . . Fe N11 .40526(19) .5175(3) .81819(17) .0162(7) Uani d . 1 . . N C10 .3858(2) .5909(4) .8836(2) .0220(9) Uani d . 1 . . C H10A .4145 .6665 .8938 .026 Uiso calc R 1 . . H C11 .3253(2) .5602(4) .9367(2) .0234(10) Uani d . 1 . . C H11A .3133 .6137 .9825 .028 Uiso calc R 1 . . H C12 .2831(2) .4517(4) .9223(2) .0227(9) Uani d . 1 . . C H12A .2436 .4264 .9598 .027 Uiso calc R 1 . . H C13 .2989(2) .3794(4) .8519(2) .0204(9) Uani d . 1 . . C H13A .2686 .3062 .8392 .024 Uiso calc R 1 . . H C14 .3594(2) .4156(3) .8007(2) .0172(8) Uani d . 1 . . C C15 .3813(2) .3473(3) .7242(2) .0170(8) Uani d . 1 . . C C16 .3387(3) .2459(4) .6921(2) .0227(9) Uani d . 1 . . C H16A .2936 .2158 .7197 .027 Uiso calc R 1 . . H C17 .3635(3) .1895(4) .6191(2) .0251(9) Uani d . 1 . . C H17A .3354 .1200 .5956 .030 Uiso calc R 1 . . H C18 .4297(3) .2355(4) .5809(2) .0226(9) Uani d . 1 . . C H18A .4477 .1980 .5307 .027 Uiso calc R 1 . . H C19 .4690(2) .3359(3) .6163(2) .0202(9) Uani d . 1 . . C H19A .5147 .3664 .5900 .024 Uiso calc R 1 . . H N12 .4452(2) .3937(3) .68763(17) .0161(7) Uani d . 1 . . N N21 .45714(19) .6687(3) .68294(18) .0166(7) Uani d . 1 . . N C20 .4166(2) .6593(4) .6096(2) .0198(8) Uani d . 1 . . C H20A .3972 .5789 .5926 .024 Uiso calc R 1 . . H C21 .4022(3) .7624(4) .5583(2) .0224(9) Uani d . 1 . . C H21A .3743 .7525 .5065 .027 Uiso calc R 1 . . H C22 .4287(3) .8797(4) .5833(2) .0236(9) Uani d . 1 . . C H22A .4215 .9510 .5478 .028 Uiso calc R 1 . . H C23 .4658(3) .8922(4) .6608(2) .0214(9) Uani d . 1 . . C H23A .4817 .9731 .6807 .026 Uiso calc R 1 . . H C24 .4793(2) .7857(3) .7090(2) .0165(8) Uani d . 1 . . C Cl1 .32544(6) -.00662(9) .86473(5) .0257(3) Uani d . 1 . . Cl O1 .2490(2) .0520(3) .8632(2) .0462(9) Uani d . 1 . . O O2 .3324(2) -.0892(3) .93560(18) .0494(10) Uani d . 1 . . O O3 .3849(2) .0900(3) .8729(2) .0468(9) Uani d . 1 . . O O4 .3354(2) -.0767(3) .78951(17) .0460(9) Uani d . 1 . . O 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 .0145(4) .0171(4) .0150(4) .000 .0015(3) .000 N11 .0166(17) .0192(16) .0127(14) .0024(15) .0002(12) -.0015(12) C10 .018(2) .024(2) .024(2) .0003(18) .0008(17) -.0041(16) C11 .020(3) .031(2) .0192(19) .0045(18) .0017(17) -.0077(16) C12 .015(2) .032(2) .0208(18) .0021(18) .0079(16) .0019(17) C13 .015(2) .021(2) .025(2) -.0019(18) .0010(16) .0023(16) C14 .017(2) .0184(19) .0163(17) .0059(17) -.0024(15) .0017(14) C15 .013(2) .021(2) .0172(18) .0010(17) .0028(15) .0024(15) C16 .021(2) .024(2) .0233(19) -.0053(18) .0046(16) -.0006(16) C17 .026(2) .024(2) .026(2) -.0075(19) .0040(18) -.0088(17) C18 .027(3) .021(2) .0197(19) .0027(18) -.0022(17) -.0025(16) C19 .022(2) .020(2) .0187(19) .0018(18) .0014(17) -.0015(15) N12 .0143(18) .0196(16) .0146(15) .0027(14) .0024(13) .0008(12) N21 .0106(17) .0201(16) .0192(15) -.0001(14) .0006(13) -.0009(13) C20 .015(2) .022(2) .0220(19) -.0014(17) -.0033(16) -.0024(15) C21 .024(3) .027(2) .0164(18) .0038(19) -.0009(17) .0010(16) C22 .024(2) .028(2) .0188(19) .0055(19) .0008(17) .0055(16) C23 .021(2) .019(2) .0235(19) .0023(18) .0027(17) .0027(16) C24 .013(2) .020(2) .0169(18) -.0019(16) .0010(16) -.0042(14) Cl1 .0245(6) .0344(6) .0182(5) .0051(5) .0017(4) -.0019(4) O1 .025(2) .053(2) .061(2) .0138(18) .0049(16) -.0003(17) O2 .065(3) .053(2) .0299(17) .014(2) .0026(17) .0145(15) O3 .039(2) .0397(19) .062(2) -.0065(17) -.0058(18) -.0068(17) O4 .041(2) .073(2) .0237(15) .0004(19) .0061(15) -.0210(16) 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 N21 . 1.953(3) yes Fe1 N21 2_656 1.953(3) no Fe1 N12 . 1.970(3) yes Fe1 N12 2_656 1.970(3) no Fe1 N11 . 1.972(3) yes Fe1 N11 2_656 1.972(3) no N11 C10 . 1.348(5) no N11 C14 . 1.357(5) no C10 C11 . 1.389(5) no C11 C12 . 1.372(5) no C12 C13 . 1.390(5) no C13 C14 . 1.386(5) no C14 C15 . 1.473(5) no C15 N12 . 1.342(5) no C15 C16 . 1.386(5) no C16 C17 . 1.383(5) no C17 C18 . 1.385(6) no C18 C19 . 1.371(5) no C19 N12 . 1.362(4) no N21 C20 . 1.348(5) no N21 C24 . 1.356(5) no C20 C21 . 1.383(5) no C21 C22 . 1.376(6) no C22 C23 . 1.381(6) no C23 C24 . 1.381(5) no C24 C24 2_656 1.471(7) no Cl1 O4 . 1.424(3) yes Cl1 O2 . 1.431(3) yes Cl1 O1 . 1.443(3) yes Cl1 O3 . 1.444(4) yes