#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005709.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_2005709 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 3009 _journal_page_last 3013 _publ_section_title ; A Paucity of Hydrogen Bonds Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]--Methanol (3/2) ; _chemical_formula_iupac '3[Fe (C20 H19 O3)2] , 2C H4 O' _chemical_formula_moiety '3(C40 H38 Fe O6) , 2(C H4 O)' _chemical_formula_sum 'C122 H122 Fe3 O20' _chemical_formula_weight 2075.75 _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 11.505(2) _cell_length_b 11.785(2) _cell_length_c 19.950(3) _cell_angle_alpha 74.93(2) _cell_angle_beta 78.32(2) _cell_angle_gamma 87.122(13) _cell_volume 2557.9(6) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.348 _cell_measurement_temperature 294(1) 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 Fe1 1 0.21552(7) 0.97478(7) 0.22954(4) 0.0403(3) O1 1 -0.0516(3) 0.9836(3) 0.1558(2) 0.0395(10) C1 1 -0.0345(5) 1.0834(5) 0.1822(3) 0.0354(15) C11 1 0.0467(5) 1.0424(5) 0.2349(3) 0.0342(15) C12 1 0.1196(5) 1.1122(5) 0.2571(3) 0.044(2) C13 1 0.1647(5) 1.0414(5) 0.3155(3) 0.045(2) C14 1 0.1200(5) 0.9284(5) 0.3292(3) 0.045(2) C15 1 0.0453(5) 0.9272(5) 0.2815(3) 0.041(2) Cg1 . 0.0993(5) 1.0103(5) 0.2836(3) - O2 1 0.1336(3) 0.8748(3) 0.0849(2) 0.0455(11) C2 1 0.2151(5) 0.8019(5) 0.1241(3) 0.041(2) C21 1 0.2761(5) 0.8763(5) 0.1586(3) 0.0367(15) C22 1 0.3053(5) 0.9975(5) 0.1265(3) 0.042(2) C23 1 0.3745(5) 1.0350(5) 0.1666(3) 0.047(2) C24 1 0.3925(5) 0.9397(6) 0.2224(3) 0.051(2) C25 1 0.3305(5) 0.8418(6) 0.2181(3) 0.053(2) Cg2 . 0.3358(5) 0.9381(5) 0.1784(3) - C31 1 -0.1571(5) 1.1180(5) 0.2197(3) 0.039(2) C32 1 -0.2388(5) 1.1712(5) 0.1790(3) 0.052(2) C33 1 -0.3509(5) 1.2026(5) 0.2098(3) 0.051(2) C34 1 -0.3811(5) 1.1823(5) 0.2815(3) 0.048(2) C35 1 -0.3021(6) 1.1272(5) 0.3235(3) 0.059(2) C36 1 -0.1908(5) 1.0959(5) 0.2922(3) 0.055(2) O34 1 -0.4874(4) 1.2145(4) 0.3175(2) 0.0735(14) C37 1 -0.5772(5) 1.2581(5) 0.2788(3) 0.071(2) C41 1 0.0176(5) 1.1852(5) 0.1201(3) 0.036(2) C42 1 0.0591(5) 1.1692(5) 0.0536(3) 0.045(2) C43 1 0.1091(5) 1.2617(6) -0.0029(3) 0.053(2) C44 1 0.1171(6) 1.3711(6) 0.0076(4) 0.054(2) C45 1 0.0744(5) 1.3886(5) 0.0729(4) 0.053(2) C46 1 0.0260(5) 1.2982(5) 0.1279(3) 0.049(2) O44 1 0.1680(4) 1.4673(4) -0.0440(2) 0.0745(14) C47 1 0.2127(7) 1.4518(6) -0.1120(3) 0.107(3) C51 1 0.3055(5) 0.7589(5) 0.0680(3) 0.0350(15) C52 1 0.2628(5) 0.7064(5) 0.0233(3) 0.046(2) C53 1 0.3388(5) 0.6658(5) -0.0281(3) 0.047(2) C54 1 0.4603(6) 0.6757(5) -0.0343(3) 0.044(2) C55 1 0.5038(5) 0.7271(5) 0.0097(3) 0.053(2) C56 1 0.4267(5) 0.7681(5) 0.0608(3) 0.053(2) O54 1 0.5275(4) 0.6347(4) -0.0891(2) 0.0647(13) C57 1 0.6521(6) 0.6266(5) -0.0914(3) 0.074(2) C61 1 0.1499(5) 0.6945(5) 0.1772(3) 0.042(2) C62 1 0.0279(5) 0.6884(5) 0.1958(3) 0.047(2) C63 1 -0.0325(5) 0.5892(6) 0.2393(3) 0.050(2) C64 1 0.0310(6) 0.4901(6) 0.2660(3) 0.044(2) C65 1 0.1534(6) 0.4957(5) 0.2496(3) 0.056(2) C66 1 0.2108(6) 0.5945(5) 0.2055(3) 0.056(2) O64 1 -0.0161(4) 0.3858(4) 0.3081(2) 0.0678(14) C67 1 -0.1412(6) 0.3770(6) 0.3276(4) 0.088(3) Fe2 1 0 0.5000 0.5000 0.0525(4) O3 1 -0.2648(3) 0.6155(3) 0.5623(2) 0.0697(14) C7 1 -0.2127(5) 0.6926(6) 0.4945(3) 0.050(2) C71 1 -0.0826(6) 0.6632(5) 0.4774(3) 0.046(2) C72 1 -0.0132(6) 0.6377(5) 0.4157(3) 0.051(2) C73 1 0.1049(6) 0.6218(5) 0.4207(4) 0.070(2) C74 1 0.1140(6) 0.6339(5) 0.4870(5) 0.070(2) C75 1 0.0005(6) 0.6590(5) 0.5233(4) 0.060(2) Cg3 . 0.0247(6) 0.6431(5) 0.4648(4) - C81 1 -0.2307(6) 0.8198(6) 0.5019(3) 0.048(2) C82 1 -0.3413(5) 0.8520(6) 0.5341(3) 0.051(2) C83 1 -0.3639(6) 0.9652(6) 0.5414(3) 0.050(2) C84 1 -0.2747(6) 1.0477(6) 0.5147(3) 0.051(2) C85 1 -0.1643(6) 1.0186(6) 0.4826(3) 0.054(2) C86 1 -0.1441(6) 0.9055(6) 0.4766(3) 0.051(2) O84 1 -0.2886(4) 1.1632(4) 0.5180(2) 0.080(2) C87 1 -0.3949(6) 1.1949(6) 0.5576(4) 0.101(3) C91 1 -0.2755(6) 0.6780(6) 0.4376(4) 0.049(2) C92 1 -0.3443(6) 0.5812(6) 0.4463(4) 0.075(2) C93 1 -0.3974(7) 0.5628(7) 0.3928(6) 0.091(3) C94 1 -0.3795(7) 0.6454(9) 0.3282(6) 0.092(3) C95 1 -0.3141(7) 0.7446(7) 0.3184(4) 0.079(2) C96 1 -0.2608(6) 0.7601(6) 0.3721(4) 0.062(2) O94 1 -0.4214(6) 0.6397(6) 0.2682(4) 0.136(3) C97 1 -0.4814(8) 0.5398(9) 0.2723(6) 0.177(5) O8 1 -0.1964(4) 1.0022(4) 0.0582(2) 0.0672(13) C8 1 -0.3186(6) 0.9735(6) 0.0819(4) 0.096(3) H1 1 -0.0849 0.9243 0.1921 0.060 H12 1 0.1356 1.1916 0.2367 0.053 H13 1 0.2149 1.0662 0.3401 0.054 H14 1 0.1367 0.8641 0.3643 0.054 H15 1 0.0026 0.8629 0.2805 0.049 H2 1 0.0790 0.8954 0.1125 0.068 H22 1 0.2822 1.0433 0.0859 0.050 H23 1 0.4038 1.1107 0.1578 0.056 H24 1 0.4373 0.9406 0.2562 0.061 H25 1 0.3264 0.7674 0.2492 0.064 H32 1 -0.2181 1.1861 0.1300 0.063 H33 1 -0.4049 1.2374 0.1816 0.061 H35 1 -0.3237 1.1113 0.3725 0.071 H36 1 -0.1378 1.0593 0.3206 0.066 H37A 1 -0.6461 1.2772 0.3100 0.106 H37B 1 -0.5975 1.1994 0.2576 0.106 H37C 1 -0.5490 1.3274 0.2424 0.106 H42 1 0.0539 1.0952 0.0461 0.054 H43 1 0.1369 1.2489 -0.0475 0.064 H45 1 0.0784 1.4631 0.0800 0.064 H46 1 -0.0024 1.3124 0.1720 0.059 H47A 1 0.2456 1.5246 -0.1428 0.160 H47B 1 0.1496 1.4274 -0.1301 0.160 H47C 1 0.2734 1.3928 -0.1094 0.160 H52 1 0.1813 0.6984 0.0281 0.055 H53 1 0.3089 0.6321 -0.0585 0.056 H55 1 0.5853 0.7344 0.0052 0.064 H56 1 0.4569 0.8024 0.0907 0.064 H57A 1 0.6899 0.5975 -0.1312 0.111 H57B 1 0.6672 0.5738 -0.0485 0.111 H57C 1 0.6833 0.7029 -0.0962 0.111 H62 1 -0.0159 0.7539 0.1782 0.057 H63 1 -0.1150 0.5888 0.2507 0.060 H65 1 0.1974 0.4316 0.2689 0.067 H66 1 0.2933 0.5946 0.1942 0.067 H67A 1 -0.1630 0.2998 0.3570 0.131 H67B 1 -0.1746 0.3908 0.2858 0.131 H67C 1 -0.1709 0.4344 0.3532 0.131 H3 1 -0.3422 0.6336 0.5736 0.105 H72 1 -0.0435 0.6324 0.3768 0.061 H73 1 0.1666 0.6060 0.3863 0.083 H74 1 0.1836 0.6266 0.5047 0.084 H75 1 -0.0172 0.6708 0.5686 0.072 H82 1 -0.4017 0.7962 0.5513 0.061 H83 1 -0.4380 0.9850 0.5640 0.060 H85 1 -0.1041 1.0746 0.4652 0.065 H86 1 -0.0693 0.8860 0.4547 0.061 H87A 1 -0.3929 1.2771 0.5554 0.152 H87B 1 -0.4038 1.1500 0.6060 0.152 H87C 1 -0.4607 1.1792 0.5384 0.152 H92 1 -0.3561 0.5255 0.4897 0.090 H93 1 -0.4436 0.4964 0.4005 0.109 H95 1 -0.3054 0.8019 0.2757 0.095 H96 1 -0.2144 0.8264 0.3641 0.075 H97A 1 -0.5057 0.5460 0.2281 0.265 H97B 1 -0.5501 0.5304 0.3097 0.265 H97C 1 -0.4304 0.4729 0.2818 0.265 H8 1 -0.1677 1.0069 0.0918 0.101 H8A 1 -0.3291 0.9118 0.1249 0.144 H8B 1 -0.3472 0.9475 0.0464 0.144 H8C 1 -0.3622 1.0416 0.0904 0.144