#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208890.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2208890_Fobs loop_ _publ_author_name 'Teng, Ming-Yu' 'Mao, Xin-Biao' 'Song, Qing-Bao' 'Tiekink, Edward R. T.' _publ_section_title ; (E)-3-Ferrocenyl-1-(4-tolylphenyl)prop-2-en-1-one ; _journal_coeditor_code HB2028 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m968 _journal_page_last m970 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.207 _cell_angle_gamma 90.000 _cell_length_a 11.1400 _cell_length_b 7.5180 _cell_length_c 24.1230 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hb2028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 -9 0 2.06 -0.10 280.14 o 2 -9 0 78.82 104.13 1.37 o 3 -9 0 47.72 62.80 1.75 o 4 -9 0 2.99 2.46 18.94 o 5 -9 0 53.32 49.19 5.20 o 0 -8 0 207.20 182.75 0.36 o 1 -8 0 132.97 114.76 0.46 o 2 -8 0 62.07 51.32 1.12 o 3 -8 0 12.40 10.21 2.27 o 4 -8 0 182.72 183.82 0.98 o 5 -8 0 41.27 33.15 1.07 o 6 -8 0 41.53 44.48 0.63 o 7 -8 0 44.89 48.94 2.31 o 8 -8 0 57.84 66.04 0.50 o 1 -7 0 43.79 45.19 0.92 o 2 -7 0 93.38 92.68 0.36 o 3 -7 0 409.81 406.50 0.26 o 4 -7 0 224.03 201.26 0.29 o 5 -7 0 165.79 184.78 0.49 o 6 -7 0 499.59 463.03 0.26 o 7 -7 0 43.78 50.64 0.58 o 8 -7 0 0.48 -3.08 3.78 o 9 -7 0 2.12 4.64 2.35 o 0 -6 0 185.62 186.56 0.20 o 1 -6 0 52.20 55.68 0.33 o 2 -6 0 89.92 82.54 0.40 o 3 -6 0 44.93 42.29 0.46 o 4 -6 0 831.90 858.18 0.27 o 5 -6 0 1.18 -2.87 3.61 o 6 -6 0 256.38 253.78 0.21 o 7 -6 0 3.16 0.16 78.43 o 8 -6 0 522.50 498.75 0.21 o 9 -6 0 34.56 29.46 0.60 o 10 -6 0 112.77 117.96 1.19 o 11 -6 0 2.98 4.61 4.33 o 1 -5 0 152.42 160.03 0.17 o 2 -5 0 688.83 706.49 0.18 o 3 -5 0 1470.94 1433.08 0.30 o 4 -5 0 716.20 708.38 0.26 o 5 -5 0 609.01 601.99 0.19 o 6 -5 0 862.98 836.76 0.24 o 7 -5 0 29.24 28.78 0.63 o 8 -5 0 330.16 326.16 0.18 o 9 -5 0 48.46 38.94 0.39 o 10 -5 0 7.97 -3.17 3.17 o 11 -5 0 76.12 82.01 0.52 o 12 -5 0 43.42 49.91 0.74 o 0 -4 0 8418.06 8828.10 2.27 o 1 -4 0 714.65 733.33 0.19 o 2 -4 0 10567.73 11261.03 3.36 o 3 -4 0 24.67 21.33 0.49 o 4 -4 0 917.76 921.03 0.25 o 5 -4 0 298.65 328.31 0.13 o 6 -4 0 214.05 201.20 0.43 o 7 -4 0 219.48 198.24 0.14 o 8 -4 0 329.03 311.20 0.17 o 9 -4 0 91.12 66.81 0.48 o 10 -4 0 334.13 338.35 0.28 o 11 -4 0 6.13 8.91 1.66 o 12 -4 0 18.92 19.42 3.38 o 1 -3 0 481.87 493.65 0.29 o 2 -3 0 5881.56 6421.02 1.29 o 3 -3 0 4558.49 4756.54 0.86 o 4 -3 0 1149.77 1215.26 0.20 o 5 -3 0 3139.51 2981.94 0.54 o 6 -3 0 439.25 422.36 0.11 o 7 -3 0 254.71 218.27 0.11 o 8 -3 0 1265.14 1240.76 0.29 o 9 -3 0 7.93 11.13 1.34 o 10 -3 0 878.20 883.50 0.28 o 11 -3 0 197.60 190.74 0.30 o 12 -3 0 232.77 259.42 0.23 o 13 -3 0 69.76 56.57 0.56 o 0 -2 0 40449.78 37375.58 22.13 o 1 -2 0 519.43 521.71 1.18 o 2 -2 0 13797.30 13821.32 4.14 o 3 -2 0 470.93 471.50 0.15 o 4 -2 0 43.45 32.40 0.41 o 5 -2 0 353.25 365.79 0.14 o 6 -2 0 1828.66 1660.30 0.28 o 7 -2 0 19.64 15.45 0.54 o 8 -2 0 3474.97 3389.52 0.67 o 9 -2 0 106.08 104.37 0.21 o 10 -2 0 155.54 155.26 0.20 o 11 -2 0 8.83 9.62 1.22 o 12 -2 0 145.71 151.35 0.24 o 13 -2 0 4.64 8.87 4.38 o 1 -1 0 5621.55 5392.60 0.86 o 2 -1 0 13340.98 12921.99 3.48 o 3 -1 0 288.98 249.02 0.06 o 4 -1 0 938.82 981.52 0.11 o 5 -1 0 3804.93 3564.15 0.62 o 6 -1 0 387.68 386.50 0.07 o 7 -1 0 693.35 657.04 0.13 o 8 -1 0 575.10 550.92 0.37 o 9 -1 0 100.84 88.65 0.17 o 10 -1 0 3110.30 3090.67 0.85 o 11 -1 0 338.36 319.56 0.24 o 12 -1 0 30.26 29.12 0.30 o 13 -1 0 95.77 70.02 0.61 o 14 -1 0 0.99 0.85 10.55 o 2 0 0 14714.84 13853.88 3.71 o 3 0 0 32.09 33.59 0.10 o 4 0 0 2924.08 2884.07 0.40 o 5 0 0 17.72 17.52 0.17 o 6 0 0 1804.80 1892.86 0.27 o 7 0 0 0.90 2.95 0.92 o 8 0 0 45.91 51.17 0.20 o 9 0 0 7.26 5.77 0.94 o 10 0 0 376.87 395.26 0.15 o 11 0 0 19.05 21.01 0.66 o 12 0 0 298.54 288.74 0.13 o 13 0 0 6.94 5.18 1.29 o 14 0 0 11.84 13.50 1.02 o 1 1 0 5605.23 5304.68 0.82 o 2 1 0 13318.40 13164.53 3.56 o 3 1 0 292.88 274.80 0.06 o 4 1 0 952.86 1002.19 0.14 o 5 1 0 3784.47 3581.40 0.55 o 6 1 0 389.11 398.33 0.06 o 7 1 0 701.38 686.87 0.10 o 8 1 0 580.89 582.84 0.11 o 9 1 0 104.13 96.68 0.19 o 10 1 0 3128.66 3177.89 1.73 o 11 1 0 337.89 328.53 0.12 o 12 1 0 29.00 30.87 1.42 o 13 1 0 100.72 96.22 0.17 o 14 1 0 1.10 -1.56 1.56 o 0 2 0 41030.84 38227.45 21.97 o 1 2 0 512.51 479.60 0.10 o 2 2 0 13307.56 13432.64 3.91 o 3 2 0 475.19 488.74 0.09 o 4 2 0 44.11 40.43 0.15 o 5 2 0 351.34 375.08 0.07 o 6 2 0 1890.99 1774.17 0.24 o 7 2 0 18.64 16.06 0.31 o 8 2 0 3419.52 3482.00 0.61 o 9 2 0 107.80 99.98 0.13 o 10 2 0 141.73 132.01 0.14 o 11 2 0 8.94 6.97 1.34 o 12 2 0 148.15 144.57 0.15 o 13 2 0 4.16 7.47 0.74 o 1 3 0 513.00 560.90 1.23 o 2 3 0 5925.19 6485.17 1.33 o 3 3 0 4536.19 4675.61 0.86 o 4 3 0 1104.14 1180.09 0.23 o 5 3 0 3181.58 3141.88 0.53 o 6 3 0 431.80 422.68 0.12 o 7 3 0 245.45 218.73 0.09 o 8 3 0 1259.69 1301.66 0.21 o 9 3 0 7.19 11.28 0.86 o 10 3 0 865.39 876.81 0.16 o 11 3 0 191.85 209.53 0.12 o 12 3 0 237.12 232.63 0.12 o 13 3 0 68.92 59.77 0.25 o 0 4 0 8321.48 8882.80 2.23 o 1 4 0 726.34 785.53 0.15 o 2 4 0 10683.08 11719.21 3.64 o 3 4 0 21.83 23.35 0.42 o 4 4 0 925.88 950.67 0.19 o 5 4 0 294.36 317.86 0.13 o 6 4 0 191.07 188.51 0.13 o 7 4 0 222.28 197.63 0.16 o 8 4 0 390.88 399.35 0.12 o 9 4 0 88.62 77.14 0.22 o 10 4 0 336.80 341.70 0.16 o 11 4 0 6.76 0.59 9.93 o 12 4 0 18.58 10.62 0.72 o 1 5 0 145.83 159.83 0.50 o 2 5 0 672.20 705.55 0.24 o 3 5 0 1459.10 1422.92 0.37 o 4 5 0 728.80 734.08 0.18 o 5 5 0 593.69 583.70 0.18 o 6 5 0 891.47 909.90 0.24 o 7 5 0 33.82 43.12 0.78 o 8 5 0 333.35 343.38 0.14 o 9 5 0 50.17 50.72 0.22 o 10 5 0 9.88 6.78 1.15 o 11 5 0 77.97 73.50 0.22 o 12 5 0 40.96 19.39 1.38 o 0 6 0 186.21 158.53 0.23 o 1 6 0 46.07 33.45 0.56 o 2 6 0 89.19 90.71 1.01 o 3 6 0 43.63 49.21 0.39 o 4 6 0 825.12 843.64 0.26 o 5 6 0 1.49 -1.67 7.51 o 6 6 0 249.24 264.15 0.20 o 7 6 0 4.75 10.29 1.33 o 8 6 0 496.58 481.86 0.19 o 9 6 0 34.13 37.86 0.30 o 10 6 0 113.06 104.01 0.39 o 11 6 0 2.58 -2.83 9.00 o 1 7 0 44.81 52.54 0.73 o 2 7 0 102.19 91.62 0.38 o 3 7 0 419.84 421.79 0.25 o 4 7 0 224.43 236.81 0.49 o 5 7 0 167.09 183.87 0.34 o 6 7 0 480.36 453.05 0.26 o 7 7 0 44.91 46.91 0.47 o 8 7 0 0.39 7.45 3.04 o 9 7 0 1.99 -2.89 2.89 o 0 8 0 197.96 184.94 0.37 o 1 8 0 134.89 136.60 0.39 o 2 8 0 61.53 67.20 0.65 o 3 8 0 14.05 7.79 3.02 o 4 8 0 185.08 189.43 1.67 o 5 8 0 41.16 36.20 0.82 o 6 8 0 44.57 39.31 1.43 o 7 8 0 43.56 32.90 0.56 o 8 8 0 64.79 74.15 0.40 o 1 9 0 1.57 0.66 88.54 o 2 9 0 71.75 66.72 0.78 o 3 9 0 46.93 69.79 1.13 o 4 9 0 4.48 9.28 2.73 o 5 9 0 52.34 65.24 0.80 o -5 -9 1 1.37 -2.80 6.85 o -4 -9 1 53.58 52.60 0.76 o -3 -9 1 81.13 98.09 0.53 o -2 -9 1 76.69 81.26 0.69 o -1 -9 1 18.01 29.69 1.10 o 0 -9 1 30.04 38.47 1.50 o 1 -9 1 25.12 22.28 1.55 o 2 -9 1 41.37 50.36 0.85 o 3 -9 1 17.36 31.00 1.45 o 4 -9 1 98.27 87.61 1.02 o 5 -9 1 46.28 35.51 1.02 o -8 -8 1 47.46 45.11 0.77 o -7 -8 1 48.73 50.55 0.52 o -6 -8 1 36.20 44.43 1.25 o -5 -8 1 63.84 62.71 0.68 o -4 -8 1 191.11 181.89 0.38 o -3 -8 1 24.67 15.31 2.12 o -2 -8 1 130.45 140.55 0.37 o -1 -8 1 10.35 13.51 1.72 o 0 -8 1 145.48 131.65 0.62 o 1 -8 1 225.69 215.12 0.48 o 2 -8 1 518.25 518.64 0.32 o 3 -8 1 185.20 178.49 0.38 o 4 -8 1 259.13 251.02 0.57 o 5 -8 1 23.06 26.22 0.99 o 6 -8 1 4.69 2.75 8.34 o 7 -8 1 15.50 17.39 1.32 o -9 -7 1 27.51 37.35 0.58 o -8 -7 1 94.76 100.10 1.24 o -7 -7 1 60.62 66.17 0.38 o -6 -7 1 213.22 192.44 0.48 o -5 -7 1 65.04 74.66 0.39 o -4 -7 1 90.83 82.22 0.36 o -3 -7 1 425.35 413.71 0.25 o -2 -7 1 350.14 339.88 0.25 o -1 -7 1 234.04 237.06 0.26 o 0 -7 1 103.91 77.42 0.42 o 1 -7 1 55.67 72.45 1.11 o 2 -7 1 26.27 19.84 1.62 o 3 -7 1 87.14 91.96 1.63 o 4 -7 1 25.90 24.87 1.66 o 5 -7 1 277.63 247.40 0.27 o 6 -7 1 395.70 376.08 0.37 o 7 -7 1 128.62 145.47 0.58 o 8 -7 1 0.63 -2.05 6.21 o 9 -7 1 5.67 5.45 5.67 o -11 -6 1 0.76 12.15 5.65 o -10 -6 1 20.22 29.48 1.20 o -9 -6 1 6.64 7.84 1.23 o -8 -6 1 203.01 236.88 0.25 o -7 -6 1 73.47 63.97 0.60 o -6 -6 1 200.83 194.42 0.20 o -5 -6 1 73.12 75.89 0.28 o -4 -6 1 1340.05 1298.95 0.56 o -3 -6 1 25.09 25.64 0.61 o -2 -6 1 70.78 81.65 0.41 o -1 -6 1 29.52 35.49 1.40 o 0 -6 1 215.46 213.79 0.30 o 1 -6 1 123.31 123.92 0.37 o 2 -6 1 573.16 610.46 0.27 o 3 -6 1 79.42 74.11 0.35 o 4 -6 1 529.61 543.43 0.37 o 5 -6 1 50.79 44.32 0.47 o 6 -6 1 132.88 137.15 0.68 o 7 -6 1 7.74 3.95 5.67 o 8 -6 1 116.62 117.49 0.53 o 9 -6 1 31.86 24.59 0.70 o 10 -6 1 6.74 9.28 3.51 o -12 -5 1 61.28 62.96 0.67 o -11 -5 1 119.51 103.05 0.56 o -10 -5 1 38.00 35.35 2.43 o -9 -5 1 264.11 246.03 0.16 o -8 -5 1 137.53 138.12 0.18 o -7 -5 1 276.36 271.34 0.25 o -6 -5 1 836.48 837.79 0.20 o -5 -5 1 529.58 474.76 0.17 o -4 -5 1 199.55 190.91 0.16 o -3 -5 1 2189.71 2153.66 0.44 o -2 -5 1 178.19 171.95 0.30 o -1 -5 1 1281.75 1186.48 0.54 o 0 -5 1 22.45 38.87 0.40 o 1 -5 1 36.64 31.73 0.62 o 2 -5 1 26.28 23.43 0.71 o 3 -5 1 334.90 300.55 0.19 o 4 -5 1 170.16 152.91 0.23 o 5 -5 1 493.25 485.42 0.28 o 6 -5 1 1664.01 1696.43 0.37 o 7 -5 1 639.65 613.20 0.21 o 8 -5 1 92.96 86.21 0.27 o 9 -5 1 31.23 30.50 0.50 o 10 -5 1 3.03 14.88 1.00 o 11 -5 1 19.51 15.00 1.87 o -12 -4 1 119.30 109.44 0.44 o -11 -4 1 27.84 38.87 0.54 o -10 -4 1 13.02 15.95 3.15 o -9 -4 1 11.06 0.61 72.82 o -8 -4 1 408.92 417.01 0.13 o -7 -4 1 72.23 62.08 0.21 o -6 -4 1 1414.11 1360.23 0.26 o -5 -4 1 310.43 311.20 0.15 o -4 -4 1 680.68 715.24 0.18 o -3 -4 1 1152.19 1162.49 0.27 o -2 -4 1 1342.88 1438.63 0.34 o -1 -4 1 310.70 283.79 0.13 o 0 -4 1 1885.97 1708.17 0.37 o 1 -4 1 648.18 675.82 0.19 o 2 -4 1 3198.29 3186.59 0.59 o 3 -4 1 633.52 642.13 0.19 o 4 -4 1 4675.87 4702.43 0.98 o 5 -4 1 71.17 72.15 0.20 o 6 -4 1 557.20 524.42 0.22 o 7 -4 1 87.58 78.67 0.42 o 8 -4 1 1821.65 1748.12 0.36 o 9 -4 1 109.15 89.32 0.43 o 10 -4 1 353.85 362.93 0.28 o 11 -4 1 0.78 8.55 2.08 o 12 -4 1 54.56 77.59 0.48 o -13 -3 1 46.96 59.10 0.47 o -12 -3 1 91.38 108.66 0.30 o -11 -3 1 319.61 320.12 0.53 o -10 -3 1 80.88 79.31 0.38 o -9 -3 1 138.26 110.81 0.30 o -8 -3 1 341.14 336.02 0.19 o -7 -3 1 56.81 45.94 0.30 o -6 -3 1 466.29 481.25 0.10 o -5 -3 1 1198.84 1144.36 0.18 o -4 -3 1 1526.17 1509.68 0.22 o -3 -3 1 2656.84 2647.26 0.42 o -2 -3 1 5155.41 5780.62 1.09 o -1 -3 1 2594.26 2482.06 0.37 o 0 -3 1 940.42 961.06 0.14 o 1 -3 1 474.89 475.80 0.10 o 2 -3 1 167.22 183.60 0.11 o 3 -3 1 1594.66 1649.04 0.26 o 4 -3 1 1800.79 2045.68 0.32 o 5 -3 1 2596.97 2401.17 0.42 o 6 -3 1 129.26 101.84 1.02 o 7 -3 1 413.72 373.17 0.17 o 8 -3 1 653.55 595.41 0.21 o 9 -3 1 29.65 21.90 0.90 o 10 -3 1 142.49 144.66 0.85 o 11 -3 1 24.28 7.24 3.25 o 12 -3 1 64.35 59.49 0.53 o 13 -3 1 61.57 80.19 0.49 o -13 -2 1 3.06 7.93 1.32 o -12 -2 1 51.68 36.46 0.52 o -11 -2 1 18.25 19.53 0.69 o -10 -2 1 614.08 577.69 0.18 o -9 -2 1 14.02 10.08 0.95 o -8 -2 1 236.81 220.08 0.16 o -7 -2 1 33.87 35.44 0.26 o -6 -2 1 3117.00 3052.32 0.54 o -5 -2 1 593.90 604.81 0.09 o -4 -2 1 1647.28 1737.06 0.24 o -3 -2 1 1733.79 1856.39 0.23 o -2 -2 1 8370.36 8370.50 1.84 o -1 -2 1 8844.90 8925.72 2.11 o 0 -2 1 21641.19 20811.16 7.94 o 1 -2 1 1827.80 2046.57 0.33 o 2 -2 1 6605.74 6926.51 1.52 o 3 -2 1 752.31 707.75 0.14 o 4 -2 1 298.77 268.22 0.08 o 5 -2 1 181.70 216.29 0.09 o 6 -2 1 293.51 237.12 0.13 o 7 -2 1 53.01 62.64 0.20 o 8 -2 1 240.89 222.32 0.20 o 9 -2 1 36.44 40.51 0.37 o 10 -2 1 357.48 306.27 0.21 o 11 -2 1 21.15 25.90 1.76 o 12 -2 1 380.75 362.10 0.22 o 13 -2 1 3.20 3.79 3.50 o -14 -1 1 1.36 0.65 8.44 o -13 -1 1 50.41 42.03 0.28 o -12 -1 1 29.86 18.32 0.92 o -11 -1 1 360.21 333.49 0.12 o -10 -1 1 573.49 550.83 0.13 o -9 -1 1 735.95 671.51 0.28 o -8 -1 1 169.53 155.96 0.09 o -7 -1 1 2.51 -1.56 1.56 o -6 -1 1 96.15 97.23 0.22 o -5 -1 1 1028.76 971.39 0.25 o -4 -1 1 718.45 741.50 0.11 o -3 -1 1 1671.26 1635.10 0.18 o -2 -1 1 17438.33 16490.96 5.16 o -1 -1 1 14856.14 13321.96 3.48 o 1 -1 1 806.76 845.14 0.89 o 2 -1 1 22020.61 21019.34 7.94 o 3 -1 1 170.67 140.60 0.11 o 4 -1 1 1360.50 1461.06 0.16 o 5 -1 1 4053.34 3837.14 0.60 o 6 -1 1 17.22 16.13 0.19 o 7 -1 1 2029.04 1912.87 0.28 o 8 -1 1 369.59 358.64 0.08 o 9 -1 1 237.49 215.41 0.24 o 10 -1 1 732.64 698.42 0.14 o 11 -1 1 204.84 181.68 0.13 o 12 -1 1 44.73 50.05 0.16 o 13 -1 1 67.96 63.52 0.19 o -14 0 1 67.76 74.80 0.47 o -13 0 1 11.86 12.88 0.50 o -12 0 1 1070.99 975.95 1.24 o -11 0 1 7.71 6.87 1.52 o -10 0 1 488.53 489.61 0.23 o -9 0 1 21.44 21.98 0.44 o -8 0 1 2862.85 2898.10 0.69 o -7 0 1 44.23 38.13 0.17 o -6 0 1 3370.54 3535.88 0.54 o -5 0 1 0.01 0.72 3.87 o -4 0 1 3261.18 3439.89 0.50 o -3 0 1 161.32 183.65 0.05 o -2 0 1 2056.74 2213.16 0.23 o 2 0 1 23017.99 20554.12 7.27 o 3 0 1 37.00 26.04 0.11 o 4 0 1 395.45 418.22 0.08 o 5 0 1 19.07 14.88 0.33 o 6 0 1 75.21 58.22 0.09 o 7 0 1 1.47 1.36 2.05 o 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