#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007220.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_2007220 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 603 _journal_page_last 606 _publ_section_title ; Dipotassium (2,2'-Bipyridyl-N,N')tetracyanoferrate(II) 2.5-Hydrate, K~2~[Fe(bpy)(CN)~4~].2.5H~2~O ; _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 'Nieuwenhuyzen, M.' 'Bertram, B.' 'Gallagher, J. F.' 'Vos, J. G.' _chemical_formula_sum 'C14 H13 Fe K2 N6 O2.5' _[local]_cod_chemical_formula_sum_orig 'C14 H13 Fe K2 N6 O2.50' _chemical_formula_structural 'C14 H13 Fe K2 N6 O2.50' _chemical_formula_iupac 'K2 [Fe (C1 N1)4 (C10 H8 N2)], 2.5H2 O1' _chemical_formula_weight 439.35 _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 17.7650(10) _cell_length_b 26.708(2) _cell_length_c 7.6153(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.460(10) _cell_angle_gamma 90.00 _cell_volume 3563.9(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.638 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .045 _refine_ls_wR_factor_obs .093 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 C1A .4236(3) .4651(2) .8399(6) .0120(10) Uani d R 1 . C N2A .4084(2) .41713(13) .8855(5) .0122(8) Uani d R 1 . N C3A .3443(2) .4092(2) .9526(6) .0176(11) Uani d R 1 . C H3A .3316(2) .3831(2) .9709(6) .021 Uiso d R 1 . H C4A .2931(3) .4465(2) .9770(7) .0199(11) Uani d R 1 . C H4A .2470(3) .4408(2) 1.0285(7) .024 Uiso d R 1 . H C5A .3086(3) .4949(2) .9299(6) .0177(10) Uani d R 1 . C H5A .2757(3) .5324(2) .9391(6) .021 Uiso d R 1 . H C6A .3746(2) .5045(2) .8621(6) .0145(10) Uani d R 1 . C H6A .3839(2) .5422(2) .8267(6) .017 Uiso d R 1 . H C1B .4945(2) .4706(2) .7682(6) .0108(9) Uani d R 1 . C N2B .5306(2) .42699(13) .7456(5) .0102(8) Uani d R 1 . N C3B .5956(3) .4289(2) .6773(6) .0156(10) Uani d R 1 . C H3B .6200(3) .3889(2) .6574(6) .019 Uiso d R 1 . H C4B .6268(3) .4735(2) .6293(6) .0175(11) Uani d R 1 . C H4B .6726(3) .4684(2) .5775(6) .021 Uiso d R 1 . H C5B .5902(3) .5179(2) .6534(6) .0162(10) Uani d R 1 . C H5B .6080(3) .5483(2) .6187(6) .019 Uiso d R 1 . H C6B .5233(2) .5169(2) .7236(6) .0125(10) Uani d R 1 . C H6B .4989(2) .5518(2) .7572(6) .015 Uiso d R 1 . H C1C .0055(3) .4698(2) .7367(6) .0118(9) Uani d R 1 . C N2C -.0259(2) .42411(13) .7588(5) .0115(8) Uani d R 1 . N C3C -.0907(2) .4228(2) .8286(6) .0141(10) Uani d R 1 . C H3C -.1097(2) .3893(2) .8361(6) .017 Uiso d R 1 . H C4C -.1263(3) .4657(2) .8747(7) .0200(11) Uani d R 1 . C H4C -.1712(3) .4593(2) .9240(7) .024 Uiso d R 1 . H C5C -.0945(3) .5122(2) .8508(6) .0165(10) Uani d R 1 . C H5C -.1253(3) .5388(2) .8873(6) .020 Uiso d R 1 . H C6C -.0278(3) .5142(2) .7808(6) .0167(10) Uani d R 1 . C H6C -.0077(3) .5482(2) .7433(6) .020 Uiso d R 1 . H C1D .0765(3) .4672(2) .6616(6) .0127(10) Uani d R 1 . C N2D .0956(2) .42038(13) .6153(5) .0121(8) Uani d R 1 . N C3D .1590(3) .4154(2) .5419(6) .0158(10) Uani d R 1 . C H3D .1697(3) .3819(2) .5222(6) .019 Uiso d R 1 . H C4D .2065(3) .4549(2) .5165(6) .0186(11) Uani d R 1 . C H4D .2492(3) .4516(2) .4493(6) .022 Uiso d R 1 . H C5D .1867(3) .5030(2) .5672(6) .0178(10) Uani d R 1 . C H5D .2181(3) .5315(2) .5520(6) .021 Uiso d R 1 . H C6D .1213(2) .5088(2) .6385(6) .0153(10) Uani d R 1 . C H6D .1095(2) .5418(2) .6767(6) .018 Uiso d R 1 . H Fe1 .03065(3) .36553(2) .68623(8) .0101(2) Uani d R 1 . Fe Fe2 .48095(3) .36550(2) .82093(8) .0101(2) Uani d R 1 . Fe K1 .03810(6) .29287(4) .19043(13) .0155(2) Uani d R 1 . K K2 .49576(6) .29276(4) .32404(13) .0162(2) Uani d R 1 . K K3 -.17485(6) .28052(4) .47094(15) .0251(3) Uani d R 1 . K K4 .28282(5) .27617(4) .59353(13) .0163(2) Uani d R 1 . K O1 -.2745(2) .3823(2) .4137(5) .0386(10) Uani d R 1 . O H11 -.3233(2) .3683(2) .3558(5) .046 Uiso d R 1 . H H12 -.2711(2) .3589(2) .5323(5) .046 Uiso d R 1 . H O2 -.2779(2) .27359(13) .1445(5) .0282(8) Uani d R 1 . O H21 -.3249(2) .25777(13) .1838(5) .034 Uiso d R 1 . H H22 -.2986(2) .30809(13) .1364(5) .034 Uiso d R 1 . H O3 .2582(2) .31126(11) .2450(5) .0213(7) Uani d R 1 . O H32 .2933(2) .34102(11) .2704(5) .026 Uiso d R 1 . H H31 .2177(2) .33082(11) .1866(5) .026 Uiso d R 1 . H O4 -.2539(2) .33831(13) .7504(5) .0328(8) Uani d R 1 . O H41 -.2951(2) .31887(13) .7598(5) .039 Uiso d R 1 . H H42 -.2390(2) .34880(13) .8624(5) .039 Uiso d R 1 . H O5 -.2126(2) .38039(13) .0926(5) .0292(9) Uani d R 1 . O H51 -.2319(2) .37868(13) .1931(5) .035 Uiso d R 1 . H H52 -.1693(2) .36868(13) .1426(5) .035 Uiso d R 1 . H C1 .0901(2) .3143(2) .6059(6) .0117(10) Uani d R 1 . C N1 .1256(2) .28334(14) .5498(5) .0165(9) Uani d R 1 . N C2 .4185(2) .3616(2) .5884(6) .0138(10) Uani d R 1 . C N2 .3830(2) .35907(14) .4473(6) .0186(9) Uani d R 1 . N C3 .0960(2) .3652(2) .9154(6) .0120(10) Uani d R 1 . C N3 .1354(2) .36552(14) 1.0536(6) .0179(9) Uani d R 1 . N C4 -.0344(2) .3639(2) .4559(6) .0124(10) Uani d R 1 . C N4 -.0730(2) .35974(15) .3178(6) .0196(9) Uani d R 1 . N C5 .5458(2) .3682(2) 1.0505(6) .0134(10) Uani d R 1 . C N5 .5849(2) .36757(15) 1.1885(6) .0205(9) Uani d R 1 . N C6 .5500(2) .3194(2) .7434(6) .0138(10) Uani d R 1 . C N6 .5906(2) .29027(14) .6935(5) .0175(9) Uani d R 1 . N C7 -.0313(2) .3156(2) .7708(6) .0121(10) Uani d R 1 . C N7 -.0673(2) .28406(14) .8217(5) .0157(8) Uani d R 1 . N C8 .4273(2) .3114(2) .9038(6) .0124(10) Uani d R 1 . C N8 .3944(2) .27805(13) .9549(5) .0149(8) Uani d R 1 . N 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 C1A .016(2) .016(2) .003(2) .000(2) .000(2) .002(2) N2A .015(2) .013(2) .009(2) -.0023(15) .002(2) -.001(2) C3A .018(2) .014(2) .022(3) -.007(2) .006(2) .001(2) C4A .015(2) .026(3) .020(3) .002(2) .008(2) -.001(2) C5A .021(2) .019(3) .013(3) .005(2) .003(2) -.001(2) C6A .017(2) .015(2) .011(2) .002(2) .001(2) -.001(2) C1B .014(2) .011(2) .007(2) -.005(2) -.002(2) .000(2) N2B .015(2) .008(2) .008(2) .0016(14) .001(2) .001(2) C3B .018(2) .015(2) .014(3) .001(2) .006(2) -.001(2) C4B .019(2) .017(2) .018(3) -.005(2) .006(2) .001(2) C5B .022(3) .011(2) .015(3) -.005(2) .001(2) .004(2) C6B .019(2) .011(2) .006(2) -.001(2) -.001(2) -.003(2) C1C .018(2) .013(2) .003(2) -.002(2) -.003(2) .002(2) N2C .012(2) .015(2) .007(2) .0006(15) -.001(2) .001(2) C3C .016(2) .013(2) .015(3) .001(2) .007(2) .000(2) C4C .016(2) .024(3) .020(3) .005(2) .005(2) .003(2) C5C .021(2) .019(2) .010(3) .007(2) .003(2) -.004(2) C6C .022(3) .015(2) .012(2) .003(2) -.001(2) .002(2) C1D .020(2) .010(2) .007(2) .001(2) -.002(2) .000(2) N2D .011(2) .011(2) .014(2) .0010(14) .001(2) .002(2) C3D .020(2) .015(2) .014(3) -.001(2) .008(2) .003(2) C4D .015(2) .026(3) .015(3) -.003(2) .004(2) .001(2) C5D .019(2) .015(2) .018(3) -.006(2) .000(2) .002(2) C6D .019(2) .011(2) .014(3) -.001(2) -.002(2) .001(2) Fe1 .0116(3) .0092(3) .0099(4) .0006(2) .0029(3) .0008(3) Fe2 .0128(3) .0083(3) .0094(4) -.0011(2) .0029(3) -.0005(3) K1 .0211(5) .0132(5) .0132(5) .0005(4) .0054(4) -.0003(4) K2 .0212(5) .0140(5) .0137(6) -.0024(4) .0040(4) .0001(4) K3 .0188(5) .0375(7) .0193(6) .0035(5) .0037(4) -.0009(5) K4 .0154(5) .0180(5) .0156(5) .0030(4) .0031(4) .0014(4) O1 .026(2) .057(3) .035(2) -.013(2) .010(2) -.012(2) O2 .032(2) .024(2) .028(2) -.004(2) .003(2) .005(2) O3 .019(2) .019(2) .023(2) -.0001(14) -.0041(14) .002(2) O4 .020(2) .038(2) .038(2) -.008(2) -.001(2) -.004(2) O5 .020(2) .050(2) .017(2) .005(2) .0012(15) .009(2) C1 .011(2) .012(2) .011(3) -.005(2) .000(2) .005(2) N1 .015(2) .015(2) .020(2) -.003(2) .006(2) .000(2) C2 .011(2) .012(2) .019(3) .001(2) .007(2) .001(2) N2 .022(2) .015(2) .017(2) .001(2) -.003(2) -.002(2) C3 .015(2) .004(2) .018(3) -.001(2) .006(2) .003(2) N3 .021(2) .012(2) .019(2) -.002(2) -.002(2) .002(2) C4 .012(2) .008(2) .018(3) .005(2) .007(2) .003(2) N4 .018(2) .022(2) .018(2) .001(2) .001(2) -.002(2) C5 .014(2) .011(2) .017(3) -.004(2) .007(2) .000(2) N5 .028(2) .017(2) .015(2) -.008(2) -.001(2) .004(2) C6 .014(2) .015(2) .012(3) -.005(2) .000(2) .002(2) N6 .019(2) .016(2) .018(2) .001(2) .004(2) .002(2) C7 .012(2) .012(2) .011(2) .006(2) .000(2) .000(2) N7 .014(2) .017(2) .016(2) .001(2) .004(2) .005(2) C8 .015(2) .013(2) .010(2) .000(2) .003(2) -.004(2) N8 .021(2) .007(2) .017(2) -.002(2) .005(2) .000(2) 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 C1A N2A . 1.367(6) ? C1A C6A . 1.395(6) ? C1A C1B . 1.459(6) ? N2A C3A . 1.339(6) ? N2A Fe2 . 2.003(4) y C3A C4A . 1.381(6) ? C4A C5A . 1.381(7) ? C5A C6A . 1.381(6) ? C1B N2B . 1.354(5) ? C1B C6B . 1.402(6) ? N2B C3B . 1.342(6) ? N2B Fe2 . 1.993(4) y C3B C4B . 1.389(6) ? C4B C5B . 1.379(6) ? C5B C6B . 1.381(6) ? C1C N2C . 1.364(6) ? C1C C6C . 1.391(6) ? C1C C1D . 1.470(7) ? N2C C3C . 1.345(6) ? N2C Fe1 . 1.987(4) y C3C C4C . 1.382(6) ? C4C C5C . 1.389(7) ? C5C C6C . 1.377(6) ? C1D N2D . 1.358(5) ? C1D C6D . 1.395(6) ? N2D C3D . 1.343(6) ? N2D Fe1 . 1.994(4) y C3D C4D . 1.386(6) ? C4D C5D . 1.402(6) ? C5D C6D . 1.371(6) ? Fe1 C1 . 1.891(5) y Fe1 C7 . 1.907(5) y Fe1 C3 . 1.931(5) y Fe1 C4 . 1.936(5) y Fe2 C8 . 1.896(5) y Fe2 C6 . 1.898(5) y Fe2 C5 . 1.930(5) y Fe2 C2 . 1.931(5) y K1 N1 4_565 2.873(4) y K1 N3 1_554 2.904(4) y K1 N1 . 2.928(4) y K1 N4 . 2.941(4) y K1 N7 4_565 3.056(4) y K1 C1 4_565 3.108(4) ? K1 N7 1_554 3.117(4) y K1 C3 1_554 3.144(4) ? K1 C4 . 3.194(4) ? K1 C1 . 3.198(5) ? K1 C7 4_565 3.247(4) ? K1 C7 1_554 3.287(5) ? K2 N5 1_554 2.846(4) y K2 N8 4_565 2.899(4) y K2 N2 . 2.941(4) y K2 N6 . 3.033(4) y K2 N6 4_565 3.048(4) y K2 N8 1_554 3.104(4) y K2 C5 1_554 3.129(5) ? K2 C8 4_565 3.135(4) ? K2 C2 . 3.197(5) ? K2 C6 4_565 3.237(4) ? K2 C6 . 3.259(5) ? K2 C8 1_554 3.270(5) ? K3 O2 4_566 2.825(4) y K3 O2 . 2.841(4) y K3 N7 4_565 2.938(4) y K3 N7 . 3.020(4) y K3 N4 . 3.132(4) y K3 O4 . 3.141(4) y K3 O1 . 3.234(4) y K3 C7 . 3.269(5) ? K3 C4 . 3.359(4) ? K3 K3 4_565 4.1418(10) ? K3 K3 4_566 4.1418(10) ? K3 K1 4_566 4.3438(15) ? K4 O3 4_566 2.672(3) y K4 N1 . 2.765(4) y K4 O3 . 2.781(4) y K4 N8 4_565 2.798(4) y K4 N8 . 3.117(4) y K4 N2 . 3.156(4) y K4 C2 . 3.324(4) ? K4 C8 . 3.325(4) ? K4 K4 4_565 4.0559(8) ? K4 K4 4_566 4.0559(8) ? K4 K2 4_566 4.3125(14) ? O2 K3 4_565 2.825(4) ? O3 K4 4_565 2.672(3) ? C1 N1 . 1.162(6) ? C1 K1 4_566 3.108(4) ? N1 K1 4_566 2.873(4) ? C2 N2 . 1.156(6) ? C3 N3 . 1.164(6) ? C3 K1 1_556 3.144(4) ? N3 K1 1_556 2.904(4) ? C4 N4 . 1.162(6) ? C5 N5 . 1.161(6) ? C5 K2 1_556 3.129(5) ? N5 K2 1_556 2.846(4) ? C6 N6 . 1.167(6) ? C6 K2 4_566 3.237(4) ? N6 K2 4_566 3.048(4) ? C7 N7 . 1.162(6) ? C7 K1 4_566 3.247(4) ? C7 K1 1_556 3.287(5) ? N7 K3 4_566 2.938(4) ? N7 K1 4_566 3.056(4) ? N7 K1 1_556 3.117(4) ? C8 N8 . 1.166(6) ? C8 K2 4_566 3.135(4) ? C8 K2 1_556 3.270(5) ? N8 K4 4_566 2.798(4) ? N8 K2 4_566 2.899(4) ? N8 K2 1_556 3.104(4) ? _cod_database_code 2007220