#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006940.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_2006940 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 44 _journal_page_last 46 _publ_section_title ; [FeHCl(C~10~H~24~P~2~)~2~] ; loop_ _publ_author_name 'Wiesler, Beatrix' 'Tuczek, Felix' 'N\"ather, Christian' 'Bensch, Wolfgang' _chemical_formula_sum 'C20 H49 Cl Fe P4' _chemical_formula_iupac '[FeClH(C10 H24 P2)2]' _chemical_formula_weight 504.77 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.747(2) _cell_length_b 27.457(4) _cell_length_c 17.837(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5263.3(15) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.274 _diffrn_ambient_temperature 180(2) _refine_ls_R_factor_obs .0474 _refine_ls_wR_factor_obs .1260 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 Fe .22055(5) .36433(2) .51150(3) .0175(2) Uani d . 1 . Fe Cl .39754(10) .31077(4) .51193(7) .0283(3) Uani d . 1 . Cl C1 .1565(4) .2612(2) .4032(3) .0268(10) Uani d . 1 . C H1A .2407(4) .2519(2) .4207(3) .032 Uiso calc R 1 . H H1B .0960(4) .2461(2) .4380(3) .032 Uiso calc R 1 . H C2 .1370(6) .2387(2) .3259(3) .0448(14) Uani d . 1 . C H2A .0506(11) .2435(12) .3102(10) .067 Uiso calc R 1 . H H2B .155(4) .2037(3) .3282(6) .067 Uiso calc R 1 . H H2C .193(3) .2542(10) .2897(5) .067 Uiso calc R 1 . H C3 -.0229(4) .3352(2) .3855(3) .0341(11) Uani d . 1 . C H3A -.0380(4) .3163(2) .3392(3) .041 Uiso calc R 1 . H H3B -.0748(4) .3207(2) .4255(3) .041 Uiso calc R 1 . H C4 -.0679(5) .3871(2) .3722(3) .0465(14) Uani d . 1 . C H4A -.1583(7) .3870(3) .365(2) .070 Uiso calc R 1 . H H4B -.028(3) .4003(6) .3272(13) .070 Uiso calc R 1 . H H4C -.047(3) .4074(4) .4155(10) .070 Uiso calc R 1 . H P1 .14217(10) .32750(4) .41202(6) .0211(3) Uani d . 1 . P C5 .2262(5) .3494(2) .3275(3) .0318(11) Uani d . 1 . C H5A .3051(5) .3312(2) .3215(3) .038 Uiso calc R 1 . H H5B .1747(5) .3440(2) .2823(3) .038 Uiso calc R 1 . H C6 .2535(5) .4035(2) .3365(3) .0354(11) Uani d . 1 . C H6A .1772(5) .4227(2) .3266(3) .043 Uiso calc R 1 . H H6B .3179(5) .4137(2) .3000(3) .043 Uiso calc R 1 . H P2 .30856(10) .41518(4) .43256(7) .0244(3) Uani d . 1 . P C7 .2868(4) .4818(2) .4378(3) .0332(11) Uani d . 1 . C H7A .3256(4) .4936(2) .4847(3) .040 Uiso calc R 1 . H H7B .3321(4) .4969(2) .3954(3) .040 Uiso calc R 1 . H C8 .1516(5) .4994(2) .4358(4) .0450(13) Uani d . 1 . C H8A .1170(13) .4940(14) .3856(7) .067 Uiso calc R 1 . H H8B .1487(6) .5342(4) .448(2) .067 Uiso calc R 1 . H H8C .1026(10) .4812(11) .4727(16) .067 Uiso calc R 1 . H C9 .4811(5) .4132(2) .4248(3) .0413(13) Uani d . 1 . C H9A .5152(5) .4343(2) .4648(3) .050 Uiso calc R 1 . H H9B .5076(5) .3795(2) .4363(3) .050 Uiso calc R 1 . H C10 .5429(5) .4277(2) .3527(4) .054(2) Uani d . 1 . C H10A .533(4) .4016(7) .3158(8) .080 Uiso calc R 1 . H H10B .6317(10) .4335(16) .3617(6) .080 Uiso calc R 1 . H H10C .504(3) .4576(9) .3336(13) .080 Uiso calc R 1 . H C11 -.0484(4) .3067(2) .5881(3) .0275(10) Uani d . 1 . C H11A -.0674(4) .2858(2) .5443(3) .033 Uiso calc R 1 . H H11B -.0743(4) .2887(2) .6337(3) .033 Uiso calc R 1 . H C12 -.1260(5) .3533(2) .5824(3) .0399(12) Uani d . 1 . C H12A -.121(3) .3713(7) .6298(8) .060 Uiso calc R 1 . H H12B -.2129(8) .3449(2) .572(2) .060 Uiso calc R 1 . H H12C -.094(2) .3737(7) .5417(14) .060 Uiso calc R 1 . H C13 .1801(5) .2539(2) .6052(3) .0309(10) Uani d . 1 . C H13A .1844(5) .2384(2) .5552(3) .037 Uiso calc R 1 . H H13B .2665(5) .2564(2) .6242(3) .037 Uiso calc R 1 . H C14 .1081(5) .2195(2) .6575(3) .0402(12) Uani d . 1 . C H14A .1564(16) .1897(6) .6652(17) .060 Uiso calc R 1 . H H14B .0278(15) .2114(11) .6348(10) .060 Uiso calc R 1 . H H14C .094(3) .2356(5) .7058(8) .060 Uiso calc R 1 . H P3 .12089(10) .31649(4) .59215(6) .0208(3) Uani d . 1 . P C15 .1385(4) .3408(2) .6884(2) .0298(10) Uani d . 1 . C H15A .0716(4) .3646(2) .6991(2) .036 Uiso calc R 1 . H H15B .1327(4) .3140(2) .7254(2) .036 Uiso calc R 1 . H C16 .2645(4) .3653(2) .6938(3) .0293(10) Uani d . 1 . C H16A .3316(4) .3406(2) .6937(3) .035 Uiso calc R 1 . H H16B .2704(4) .3845(2) .7407(3) .035 Uiso calc R 1 . H P4 .27868(10) .40537(4) .61184(6) .0222(3) Uani d . 1 . P C17 .1762(5) .4573(2) .6363(3) .0351(11) Uani d . 1 . C H17A .1964(5) .4845(2) .6020(3) .042 Uiso calc R 1 . H H17B .0893(5) .4474(2) .6256(3) .042 Uiso calc R 1 . H C18 .1807(6) .4771(2) .7171(3) .052(2) Uani d . 1 . C H18A .127(3) .5057(9) .7211(7) .078 Uiso calc R 1 . H H18B .2663(9) .4862(14) .7296(9) .078 Uiso calc R 1 . H H18C .152(4) .4519(6) .7519(4) .078 Uiso calc R 1 . H C19 .4326(4) .4333(2) .6275(3) .0297(10) Uani d . 1 . C H19A .4481(4) .4572(2) .5870(3) .036 Uiso calc R 1 . H H19B .4300(4) .4515(2) .6754(3) .036 Uiso calc R 1 . H C20 .5418(4) .3980(2) .6303(3) .0402(13) Uani d . 1 . C H20A .6194(6) .4163(2) .637(2) .060 Uiso calc R 1 . H H20B .545(2) .3795(10) .5834(9) .060 Uiso calc R 1 . H H20C .5310(18) .3756(9) .6725(13) .060 Uiso calc R 1 . H H1FE .111(5) .395(2) .509(3) .048 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 Fe .0139(3) .0154(3) .0231(3) .0000(2) .0004(2) -.0001(2) Cl .0183(5) .0236(5) .0430(6) .0050(4) -.0007(5) -.0016(5) C1 .028(2) .024(2) .029(2) -.001(2) -.001(2) -.002(2) C2 .059(4) .031(3) .044(3) -.002(3) -.007(3) -.009(2) C3 .022(2) .038(3) .043(3) .004(2) -.011(2) -.001(2) C4 .031(3) .050(3) .059(4) .013(2) -.013(3) -.002(3) P1 .0192(5) .0206(5) .0235(5) .0013(4) -.0015(4) -.0011(4) C5 .036(3) .031(3) .028(2) -.001(2) .003(2) .000(2) C6 .043(3) .031(3) .032(3) -.003(2) -.001(2) .008(2) P2 .0213(5) .0206(6) .0313(6) -.0007(5) .0038(5) .0032(5) C7 .034(3) .021(2) .045(3) -.001(2) .007(2) .003(2) C8 .046(3) .028(3) .062(3) .013(2) .006(3) .007(3) C9 .027(2) .046(3) .051(3) -.002(2) .010(2) .011(3) C10 .037(3) .058(4) .066(4) .002(3) .018(3) .009(3) C11 .023(2) .026(2) .034(2) -.006(2) .002(2) -.001(2) C12 .026(3) .036(3) .058(3) -.001(2) .008(2) .000(3) C13 .036(3) .024(2) .033(3) .002(2) .000(2) .006(2) C14 .045(3) .030(3) .046(3) -.005(2) -.005(3) .014(2) P3 .0183(5) .0198(5) .0241(5) -.0026(4) .0010(4) -.0008(4) C15 .031(2) .035(3) .024(2) -.008(2) .003(2) -.003(2) C16 .032(2) .028(2) .027(2) -.007(2) -.004(2) -.001(2) P4 .0192(5) .0197(6) .0279(6) -.0016(4) -.0027(4) -.0025(4) C17 .034(3) .031(3) .040(3) .003(2) .001(2) -.008(2) C18 .053(3) .052(4) .052(3) .007(3) .002(3) -.027(3) C19 .026(2) .026(2) .037(3) -.005(2) -.001(2) .001(2) C20 .023(2) .040(3) .058(3) -.003(2) -.010(2) -.001(3) 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 P2 . 2.1970(13) Y Fe P4 . 2.2053(13) Y Fe P1 . 2.2093(12) Y Fe P3 . 2.2231(12) Y Fe Cl . 2.4044(12) Y C1 C2 . 1.526(7) N C1 P1 . 1.833(4) N C3 C4 . 1.522(7) N C3 P1 . 1.848(4) N P1 C5 . 1.858(5) N C5 C6 . 1.523(7) N C6 P2 . 1.841(5) N P2 C7 . 1.845(5) N P2 C9 . 1.860(5) N C7 C8 . 1.532(7) N C9 C10 . 1.501(7) N C11 C12 . 1.532(6) N C11 P3 . 1.841(4) N C13 C14 . 1.537(6) N C13 P3 . 1.846(5) N P3 C15 . 1.852(5) N C15 C16 . 1.515(6) N C16 P4 . 1.836(5) N P4 C19 . 1.845(4) N P4 C17 . 1.853(5) N C17 C18 . 1.541(7) N C19 C20 . 1.523(6) N Fe H1 . 1.45(5) Y