#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005697.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_2005697 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 3000 _journal_page_last 3002 _publ_section_title ; (E)-1,3-Diferrocenyl-2-buten-1-one--Water (4/1) ; _chemical_formula_iupac '[Fe2 (C5 H5)2 (C14 H12 O)] , 0.25H2 O' _chemical_formula_moiety ; [C~5~H~5~FeC~5~H~4~COCHC(CH~3~)C~5~H~4~FeC~5~H~5~] ; _chemical_formula_sum 'C48 H45 Fe4 O2.50' _chemical_formula_weight 885.24 _symmetry_cell_setting Triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.202(1) _cell_length_b 12.364(2) _cell_length_c 13.290(2) _cell_angle_alpha 79.80(1) _cell_angle_beta 88.90(1) _cell_angle_gamma 82.60(1) _cell_volume 1956.9(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_meas 1.488 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe11 1 0.37606(5) 0.31144(5) 0.37017(5) 0.0455(2) Fe12 1 -0.12505(4) 0.21043(5) 0.05087(4) 0.0414(2) Fe21 1 0.15345(5) -0.15817(5) 0.42008(4) 0.0441(2) Fe22 1 0.65578(4) -0.30881(5) 0.13861(4) 0.0385(2) O11 1 0.0759(3) 0.3411(4) 0.4012(3) 0.0959(14) C11 1 0.1351(4) 0.2838(4) 0.3486(3) 0.0582(12) C12 1 0.1030(3) 0.2665(4) 0.2487(3) 0.0491(11) H12 1 0.1451(3) 0.2092(4) 0.2232(3) 0.077(2) C13 1 0.0190(3) 0.3237(3) 0.1875(3) 0.0430(10) C14 1 -0.0548(4) 0.4206(4) 0.2129(4) 0.0670(14) H14A 1 -0.1303(5) 0.4064(10) 0.2122(22) 0.077(2) H14B 1 -0.0454(18) 0.4852(6) 0.1633(13) 0.077(2) H14C 1 -0.0365(16) 0.4326(15) 0.2796(10) 0.077(2) O21 1 0.2715(2) 0.0153(2) 0.1787(2) 0.0498(7) C21 1 0.2837(3) -0.0800(3) 0.2263(3) 0.0381(9) C22 1 0.3906(3) -0.1501(3) 0.2449(3) 0.0419(9) H22 1 0.3882(3) -0.2203(3) 0.2834(3) 0.077(2) C23 1 0.4916(3) -0.1259(3) 0.2134(3) 0.0396(9) C24 1 0.5129(4) -0.0170(4) 0.1522(4) 0.078(2) H24A 1 0.5635(19) -0.0294(4) 0.0980(14) 0.077(2) H24B 1 0.5442(22) 0.0255(10) 0.1956(6) 0.077(2) H24C 1 0.4446(6) 0.0229(11) 0.1236(18) 0.077(2) C111 1 0.2434(4) 0.2279(4) 0.3890(3) 0.0508(11) C112 1 0.2876(5) 0.2353(5) 0.4853(3) 0.0675(14) H112 1 0.2497(5) 0.2687(5) 0.5355(3) 0.077(2) C113 1 0.3973(5) 0.1844(4) 0.4926(4) 0.0709(15) H113 1 0.4446(5) 0.1786(4) 0.5479(4) 0.077(2) C114 1 0.4235(4) 0.1435(4) 0.4018(4) 0.0661(14) H114 1 0.4908(4) 0.1052(4) 0.3867(4) 0.077(2) C115 1 0.3285(4) 0.1712(3) 0.3367(4) 0.0563(12) H115 1 0.3234(4) 0.1549(3) 0.2714(4) 0.077(2) C121 1 0.3278(6) 0.4607(5) 0.2834(5) 0.088(2) H121 1 0.2578(6) 0.4848(5) 0.2553(5) 0.077(2) C122 1 0.3640(5) 0.4738(4) 0.3818(5) 0.078(2) H122 1 0.3219(5) 0.5075(4) 0.4294(5) 0.077(2) C123 1 0.4742(4) 0.4265(4) 0.3930(4) 0.0670(14) H123 1 0.5187(4) 0.4236(4) 0.4497(4) 0.077(2) C124 1 0.5065(5) 0.3845(5) 0.3049(5) 0.078(2) H124 1 0.5760(5) 0.3486(5) 0.2929(5) 0.077(2) C125 1 0.4159(6) 0.4055(5) 0.2373(4) 0.085(2) H125 1 0.4151(6) 0.3859(5) 0.1730(4) 0.077(2) C131 1 -0.0005(3) 0.2929(3) 0.0890(3) 0.0381(9) C132 1 0.0435(3) 0.1934(4) 0.0529(3) 0.0444(10) H132 1 0.0900(3) 0.1347(4) 0.0897(3) 0.077(2) C133 1 0.0052(3) 0.1990(4) -0.0466(3) 0.0550(12) H133 1 0.0216(3) 0.1449(4) -0.0869(3) 0.077(2) C134 1 -0.0632(4) 0.3019(4) -0.0756(3) 0.0578(12) H134 1 -0.0987(4) 0.3269(4) -0.1383(3) 0.077(2) C135 1 -0.0675(4) 0.3588(4) 0.0071(3) 0.0506(11) H135 1 -0.1073(4) 0.4279(4) 0.0087(3) 0.077(2) C141 1 -0.2237(4) 0.1709(5) 0.1748(4) 0.072(2) H141 1 -0.2165(4) 0.1890(5) 0.2392(4) 0.077(2) C142 1 -0.1739(4) 0.0754(5) 0.1418(4) 0.0680(14) H142 1 -0.1268(4) 0.0188(5) 0.1805(4) 0.077(2) C143 1 -0.2063(4) 0.0787(4) 0.0409(4) 0.0637(14) H143 1 -0.1851(4) 0.0251(4) 0.0009(4) 0.077(2) C144 1 -0.2761(3) 0.1766(4) 0.0113(4) 0.0572(12) H144 1 -0.3100(3) 0.1996(4) -0.0523(4) 0.077(2) C145 1 -0.2871(4) 0.2348(4) 0.0923(4) 0.0591(12) H145 1 -0.3287(4) 0.3034(4) 0.0921(4) 0.077(2) C211 1 0.1865(3) -0.1316(3) 0.2686(3) 0.0398(9) C212 1 0.0819(3) -0.0705(4) 0.2873(3) 0.0472(10) H212 1 0.0635(3) 0.0059(4) 0.2707(3) 0.077(2) C213 1 0.0119(4) -0.1470(4) 0.3353(3) 0.0567(12) H213 1 -0.0601(4) -0.1294(4) 0.3569(3) 0.077(2) C214 1 0.0701(4) -0.2542(4) 0.3447(3) 0.0584(12) H214 1 0.0424(4) -0.3196(4) 0.3725(3) 0.077(2) C215 1 0.1781(4) -0.2459(4) 0.3046(3) 0.0487(10) H215 1 0.2335(4) -0.3046(4) 0.3023(3) 0.077(2) C221 1 0.2739(5) -0.1039(6) 0.4943(4) 0.078(2) H221 1 0.3318(5) -0.0689(6) 0.4627(4) 0.077(2) C222 1 0.1738(6) -0.0524(5) 0.5186(4) 0.077(2) H222 1 0.1525(6) 0.0238(5) 0.5068(4) 0.077(2) C223 1 0.1096(5) -0.1305(6) 0.5632(4) 0.077(2) H223 1 0.0380(5) -0.1162(6) 0.5871(4) 0.077(2) C224 1 0.1693(6) -0.2347(6) 0.5667(4) 0.088(2) H224 1 0.1451(6) -0.3027(6) 0.5917(4) 0.077(2) C225 1 0.2749(5) -0.2164(6) 0.5243(4) 0.084(2) H225 1 0.3337(5) -0.2707(6) 0.5181(4) 0.077(2) C231 1 0.5891(3) -0.2100(3) 0.2371(3) 0.0410(9) C232 1 0.5886(4) -0.3248(3) 0.2805(3) 0.0482(10) H232 1 0.5264(4) -0.3589(3) 0.3013(3) 0.077(2) C233 1 0.6984(4) -0.3770(4) 0.2863(3) 0.0567(12) H233 1 0.7211(4) -0.4514(4) 0.3116(3) 0.077(2) C234 1 0.7684(4) -0.2964(4) 0.2470(3) 0.0565(12) H234 1 0.8449(4) -0.3089(4) 0.2419(3) 0.077(2) C235 1 0.7021(3) -0.1947(4) 0.2170(3) 0.0498(11) H235 1 0.7275(3) -0.1282(4) 0.1887(3) 0.077(2) C241 1 0.5663(3) -0.2652(4) 0.0055(3) 0.0499(11) H241 1 0.5073(3) -0.2089(4) -0.0079(3) 0.077(2) C242 1 0.5598(4) -0.3772(4) 0.0498(3) 0.0548(12) H242 1 0.4954(4) -0.4077(4) 0.0705(3) 0.077(2) C243 1 0.6677(4) -0.4343(4) 0.0569(4) 0.0594(12) H243 1 0.6872(4) -0.5091(4) 0.0832(4) 0.077(2) C244 1 0.7408(4) -0.3585(4) 0.0174(3) 0.0550(12) H244 1 0.8171(4) -0.3744(4) 0.0130(3) 0.077(2) C245 1 0.6788(3) -0.2547(4) -0.0143(3) 0.0469(10) H245 1 0.7070(3) -0.1900(4) -0.0434(3) 0.077(2) O3 0.50 0.9070(10) 0.5100(8) 0.4659(8) 0.137(4)