#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213349.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_2213349_Fobs loop_ _publ_author_name 'McAdam, C. John' 'Robinson, Brian H.' 'Simpson, Jim' _publ_section_title ; 11-Bromo-1-ferrocenylundecan-1-one ; _journal_coeditor_code HB2360 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1362 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.576 _cell_angle_gamma 90.000 _cell_length_a 5.6027 _cell_length_b 9.8858 _cell_length_c 35.0048 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.6250 _[local]_cod_data_source_file hb2360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Harry precursor in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.89 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2 0 0 22880.73 22391.56 345.38 o 3 0 0 370.93 375.51 11.79 o 4 0 0 3277.33 3097.64 54.11 o 5 0 0 2262.81 2000.03 39.85 o 6 0 0 26.91 11.15 18.72 o 7 0 0 194.23 122.31 40.51 o 8 0 0 1164.89 1002.63 44.26 o 1 1 0 9684.77 9663.49 101.88 o 2 1 0 5314.94 5352.38 54.56 o 3 1 0 1520.78 1595.83 22.27 o 4 1 0 10353.51 9900.41 111.54 o 5 1 0 1265.20 1196.95 21.33 o 6 1 0 2497.84 2410.99 45.37 o 7 1 0 288.75 341.86 19.72 o 8 1 0 672.35 824.77 29.13 o 0 2 0 18047.77 19092.91 333.72 o 1 2 0 1100.53 1043.10 10.60 o 2 2 0 6182.02 5809.35 55.45 o 3 2 0 492.93 518.77 9.95 o 4 2 0 6.11 46.62 8.09 o 5 2 0 101.44 132.16 11.84 o 6 2 0 87.31 58.37 14.65 o 7 2 0 16.88 32.88 15.69 o 8 2 0 581.53 653.73 26.43 o 1 3 0 192.72 192.84 5.16 o 2 3 0 1372.02 1394.89 18.37 o 3 3 0 184.19 271.95 7.99 o 4 3 0 4550.77 4704.13 52.48 o 5 3 0 484.60 458.97 21.15 o 6 3 0 699.36 1169.69 55.74 o 7 3 0 15.66 48.31 16.65 o 8 3 0 2.02 225.51 28.19 o 0 4 0 467.28 480.88 12.79 o 1 4 0 3881.74 4087.74 44.87 o 2 4 0 554.87 608.53 11.20 o 3 4 0 20.38 14.92 4.59 o 4 4 0 610.85 647.13 13.91 o 5 4 0 121.31 215.18 17.44 o 6 4 0 1.30 -7.86 15.66 o 7 4 0 91.20 126.97 19.85 o 8 4 0 12.95 119.90 29.68 o 1 5 0 64.70 76.41 6.78 o 2 5 0 1389.49 1335.20 19.18 o 3 5 0 142.83 113.07 7.01 o 4 5 0 489.87 565.66 25.03 o 5 5 0 1435.64 1300.26 47.97 o 6 5 0 581.54 939.80 98.47 o 7 5 0 150.44 129.70 22.08 o 8 5 0 68.56 354.15 60.75 o 0 6 0 325.34 285.40 16.86 o 1 6 0 2024.34 2076.55 31.47 o 2 6 0 3639.54 3713.88 47.39 o 3 6 0 325.32 380.45 12.13 o 4 6 0 1070.65 1037.18 30.42 o 5 6 0 651.54 670.68 26.89 o 6 6 0 5.03 25.48 19.15 o 7 6 0 21.63 124.00 34.88 o 1 7 0 1620.41 1600.92 29.09 o 2 7 0 2745.67 2738.23 40.50 o 3 7 0 351.92 342.63 17.77 o 4 7 0 2201.63 2032.52 60.98 o 5 7 0 229.64 269.17 23.84 o 6 7 0 1525.73 1423.54 48.82 o 7 7 0 165.61 186.56 31.88 o 0 8 0 6013.62 5831.76 115.18 o 1 8 0 452.54 540.54 17.97 o 2 8 0 10843.29 10566.31 139.24 o 3 8 0 33.77 75.06 14.76 o 4 8 0 757.85 773.68 30.14 o 5 8 0 198.71 205.85 23.00 o 6 8 0 245.10 219.15 26.40 o 7 8 0 263.13 328.09 56.56 o 1 9 0 234.41 273.00 15.72 o 2 9 0 2614.62 2466.88 49.72 o 3 9 0 844.45 892.38 39.96 o 4 9 0 1901.18 1692.14 45.19 o 5 9 0 7.85 66.01 24.22 o 6 9 0 1470.49 1275.16 92.75 o 0 10 0 1792.51 1785.28 50.68 o 1 10 0 659.82 715.33 23.17 o 2 10 0 916.68 876.51 30.40 o 3 10 0 219.44 276.61 27.14 o 4 10 0 49.32 64.09 22.28 o 5 10 0 3.19 38.37 24.34 o 6 10 0 88.20 69.68 74.25 o 1 11 0 5.25 -11.64 16.34 o 2 11 0 1129.06 1070.35 52.48 o 3 11 0 1306.10 1217.43 65.76 o 4 11 0 318.95 325.65 32.51 o 5 11 0 826.99 768.35 41.28 o 6 11 0 16.51 121.35 75.22 o 0 12 0 2491.11 2358.72 95.96 o 1 12 0 687.16 755.32 31.80 o 2 12 0 33.41 13.74 23.35 o 3 12 0 718.62 740.76 49.73 o 4 12 0 6.51 26.11 26.15 o 5 12 0 126.03 85.46 70.28 o 1 13 0 291.09 269.02 77.83 o 2 13 0 1.42 -23.77 23.77 o 3 13 0 744.57 708.84 63.39 o 4 13 0 58.71 41.39 75.07 o 0 14 0 202.80 220.95 50.72 o 1 14 0 827.68 901.48 99.07 o 2 14 0 5.41 31.43 54.24 o 3 14 0 459.00 436.87 44.26 o 4 14 0 129.92 94.43 69.01 o 1 15 0 109.67 136.45 70.96 o -8 1 1 727.36 783.70 32.39 o -7 1 1 212.04 211.23 19.59 o -6 1 1 749.02 1272.25 72.54 o -5 1 1 568.88 546.07 13.87 o -4 1 1 1921.14 2216.16 40.91 o -3 1 1 1977.19 2092.88 26.04 o -2 1 1 2744.91 2853.66 29.98 o -1 1 1 11651.24 11529.45 128.64 o 1 1 1 11461.13 11411.11 115.35 o 2 1 1 962.82 938.22 11.01 o 3 1 1 370.01 468.61 9.00 o 4 1 1 3356.63 3629.79 47.71 o 5 1 1 268.67 324.10 12.09 o 6 1 1 648.17 956.95 26.65 o 7 1 1 176.22 263.41 19.04 o 8 1 1 479.55 606.54 29.30 o -8 2 1 490.35 507.95 34.57 o -7 2 1 0.68 82.55 16.60 o -6 2 1 11.28 1.43 13.28 o -5 2 1 107.40 132.31 10.09 o -4 2 1 3251.97 3106.04 38.66 o -3 2 1 1704.84 1907.60 24.33 o -2 2 1 5605.91 5384.71 53.48 o -1 2 1 433.24 408.24 5.52 o 1 2 1 4.23 2.95 2.16 o 2 2 1 5233.08 5326.78 51.16 o 3 2 1 4292.52 4182.92 46.78 o 4 2 1 1.75 -4.12 4.12 o 5 2 1 2691.87 2500.54 41.06 o 6 2 1 2.98 4.99 14.33 o 7 2 1 401.89 500.68 22.72 o 8 2 1 21.02 229.03 29.50 o -8 3 1 743.93 779.77 40.55 o -7 3 1 44.59 46.62 16.18 o -6 3 1 3762.08 3530.88 69.57 o -5 3 1 50.89 124.60 22.93 o -4 3 1 8899.50 8552.95 98.96 o -3 3 1 6.42 1.12 3.75 o -2 3 1 5403.67 5435.81 64.26 o -1 3 1 1180.78 1165.41 13.82 o 0 3 1 2156.24 2283.52 22.47 o 1 3 1 5969.74 6120.09 59.55 o 2 3 1 6765.55 6801.83 74.44 o 3 3 1 54.62 44.58 4.80 o 4 3 1 9066.60 8821.37 92.04 o 5 3 1 157.05 184.28 14.97 o 6 3 1 2056.16 1923.67 49.97 o 7 3 1 502.19 496.78 36.09 o 8 3 1 245.91 230.08 22.28 o -8 4 1 205.45 152.36 43.87 o -7 4 1 1.23 27.94 17.68 o -6 4 1 20.02 55.58 20.94 o -5 4 1 460.21 469.00 22.53 o -4 4 1 1125.47 1079.91 23.97 o -3 4 1 490.07 534.29 10.69 o -2 4 1 10963.05 10716.92 116.14 o -1 4 1 156.40 167.43 6.22 o 0 4 1 17225.89 17691.22 167.64 o 1 4 1 564.57 555.24 10.39 o 2 4 1 18880.16 19241.68 195.42 o 3 4 1 2518.76 2480.02 29.60 o 4 4 1 1682.87 1600.94 26.78 o 5 4 1 2248.73 2120.94 41.61 o 6 4 1 9.01 27.10 16.27 o 7 4 1 695.74 748.58 38.37 o 8 4 1 125.27 105.67 24.08 o -8 5 1 992.27 946.50 115.59 o -7 5 1 7.49 -12.62 19.39 o -6 5 1 2787.37 2565.05 92.35 o -5 5 1 269.98 366.51 22.99 o -4 5 1 5301.66 5003.88 87.42 o -3 5 1 8.71 8.87 5.65 o -2 5 1 5140.28 5369.12 58.54 o -1 5 1 1396.74 1406.44 21.29 o 0 5 1 335.67 380.39 11.61 o 1 5 1 3618.05 3595.75 44.76 o 2 5 1 9183.65 9187.28 101.09 o 3 5 1 2272.29 2245.50 27.24 o 4 5 1 3124.32 2877.17 55.85 o 5 5 1 190.01 291.18 40.32 o 6 5 1 1173.73 1265.28 36.70 o 7 5 1 125.02 194.15 24.17 o 8 5 1 251.72 282.77 44.16 o -7 6 1 213.54 190.67 24.79 o -6 6 1 4.15 46.16 19.05 o -5 6 1 3.20 50.19 17.25 o -4 6 1 895.89 866.13 28.04 o -3 6 1 4627.10 4692.10 54.17 o -2 6 1 6408.07 6184.09 74.09 o -1 6 1 3910.14 3904.34 52.17 o 0 6 1 13253.62 13416.21 170.80 o 1 6 1 298.06 334.27 11.78 o 2 6 1 1706.77 1663.64 25.54 o 3 6 1 73.05 86.76 9.34 o 4 6 1 176.68 219.18 18.15 o 5 6 1 2321.26 2141.50 53.31 o 6 6 1 338.08 382.37 35.75 o 7 6 1 647.08 619.36 32.18 o -7 7 1 194.11 204.01 26.58 o -6 7 1 719.03 930.76 49.06 o -5 7 1 322.45 360.99 23.73 o -4 7 1 165.10 225.34 22.42 o -3 7 1 693.01 653.81 22.50 o -2 7 1 1085.31 1143.54 21.35 o -1 7 1 2388.35 2449.41 39.01 o 0 7 1 302.93 356.23 13.96 o 1 7 1 2681.54 2726.60 42.52 o 2 7 1 3822.35 3854.11 53.27 o 3 7 1 1993.59 2006.13 40.67 o 4 7 1 740.91 808.57 29.10 o 5 7 1 1100.57 1004.11 33.68 o 6 7 1 587.39 691.73 34.21 o 7 7 1 39.34 83.56 25.63 o -7 8 1 153.52 264.92 60.11 o -6 8 1 0.14 23.79 22.77 o -5 8 1 8.41 123.36 29.74 o -4 8 1 592.36 515.46 26.06 o -3 8 1 1339.28 1282.91 35.32 o -2 8 1 15.18 58.47 10.94 o -1 8 1 3425.19 3398.52 51.92 o 0 8 1 19.63 32.59 10.46 o 1 8 1 1983.44 1973.85 34.94 o 2 8 1 916.89 960.95 23.40 o 3 8 1 41.04 74.30 14.69 o 4 8 1 923.37 834.44 31.36 o 5 8 1 73.02 175.57 22.72 o 6 8 1 84.79 134.03 25.18 o 7 8 1 88.32 316.36 54.88 o -7 9 1 224.51 136.45 80.90 o -6 9 1 6.90 132.31 35.98 o -5 9 1 582.59 585.18 30.71 o -4 9 1 197.45 309.64 37.35 o -3 9 1 4047.40 3650.37 81.94 o -2 9 1 55.09 61.09 15.40 o -1 9 1 142.24 171.32 14.18 o 0 9 1 1040.93 979.81 24.88 o 1 9 1 54.28 58.37 12.16 o 2 9 1 197.93 248.52 18.81 o 3 9 1 118.44 179.49 23.24 o 4 9 1 25.08 97.02 23.21 o 5 9 1 262.07 245.60 27.11 o 6 9 1 76.84 219.71 54.64 o -6 10 1 10.40 -10.32 67.44 o -5 10 1 0.08 30.08 26.83 o -4 10 1 208.01 221.20 24.90 o -3 10 1 1709.85 1550.86 71.36 o -2 10 1 3751.11 3617.36 69.77 o -1 10 1 838.40 853.01 24.81 o 0 10 1 1206.28 1197.41 28.83 o 1 10 1 2218.03 2122.75 40.02 o 2 10 1 578.87 604.72 26.28 o 3 10 1 778.64 734.96 36.14 o 4 10 1 792.62 736.62 43.84 o 5 10 1 71.90 104.43 25.61 o 6 10 1 21.92 31.18 69.46 o -6 11 1 982.68 961.52 105.05 o -5 11 1 179.98 248.68 29.88 o -4 11 1 545.80 496.65 32.37 o -3 11 1 55.65 58.64 24.29 o -2 11 1 311.35 329.40 29.20 o -1 11 1 385.64 382.86 25.96 o 0 11 1 196.17 210.41 17.30 o 1 11 1 5.68 3.73 16.93 o 2 11 1 238.80 290.98 28.13 o 3 11 1 412.76 427.89 32.65 o 4 11 1 183.77 204.52 27.20 o 5 11 1 292.13 365.62 32.89 o 6 11 1 322.16 292.57 84.41 o -5 12 1 25.89 12.34 67.52 o -4 12 1 107.13 167.93 28.64 o -3 12 1 1.83 22.37 25.80 o -2 12 1 580.17 640.86 37.63 o -1 12 1 8.76 8.39 18.00 o 0 12 1 1972.06 1865.90 59.37 o 1 12 1 195.20 220.58 22.54 o 2 12 1 534.10 519.54 34.79 o 3 12 1 85.67 151.31 59.45 o 4 12 1 150.39 177.65 28.51 o 5 12 1 7.64 7.33 63.85 o -4 13 1 761.29 645.16 57.15 o -3 13 1 6.61 36.67 25.47 o -2 13 1 81.99 61.36 27.15 o -1 13 1 89.69 66.24 52.52 o 0 13 1 2.85 -24.06 24.06 o 1 13 1 144.13 85.62 42.23 o 2 13 1 435.93 404.09 35.22 o 3 13 1 188.82 207.01 34.04 o 4 13 1 680.87 713.81 74.10 o -4 14 1 149.96 137.28 71.40 o -3 14 1 68.83 67.32 35.32 o -2 14 1 1462.28 1270.45 84.12 o -1 14 1 447.22 426.35 60.23 o 0 14 1 1178.36 1154.98 69.56 o 1 14 1 100.34 52.58 49.21 o 2 14 1 42.80 75.18 49.71 o 3 14 1 134.27 145.79 37.65 o 4 14 1 5.47 -19.66 64.60 o 1 15 1 286.81 299.75 78.43 o -8 0 2 1116.25 865.65 63.79 o -7 0 2 997.66 958.52 49.86 o -6 0 2 261.98 219.37 26.68 o -5 0 2 567.00 595.68 18.35 o -4 0 2 10068.08 9706.33 153.86 o -3 0 2 5818.13 5902.87 94.24 o -2 0 2 16575.57 15437.54 481.29 o 0 0 2 22179.44 0.40 0.13 o 1 0 2 19586.72 20439.30 267.41 o 2 0 2 1882.93 1792.08 24.22 o 3 0 2 11794.32 11332.88 177.91 o 4 0 2 107.16 154.54 11.13 o 5 0 2 15467.87 14386.40 252.73 o 6 0 2 14.54 36.88 21.93 o 7 0 2 1440.57 1211.91 83.97 o 8 0 2 12.89 -19.51 27.79 o -8 1 2 532.39 696.94 35.07 o -7 1 2 10.27 26.29 14.13 o -6 1 2 4095.38 3693.63 62.06 o -5 1 2 62.25 77.33 8.74 o -4 1 2 6977.23 6740.84 81.64 o -3 1 2 1601.84 1432.51 18.77 o -2 1 2 928.54 915.90 16.52 o -1 1 2 15802.35 16761.80 192.82 o 1 1 2 55609.04 55529.46 534.22 o 2 1 2 6303.17 6250.30 61.68 o 3 1 2 2783.98 2733.43 31.71 o 4 1 2 1305.90 1256.38 22.64 o 5 1 2 141.60 181.49 13.09 o 6 1 2 709.67 755.13 24.55 o 7 1 2 1067.58 1047.35 35.78 o 8 1 2 363.49 494.78 25.63 o -8 2 2 267.00 344.89 31.00 o -7 2 2 368.90 541.80 29.12 o -6 2 2 30.85 49.16 13.55 o -5 2 2 315.58 406.27 38.32 o -4 2 2 2330.76 2452.65 31.52 o -3 2 2 677.08 556.19 12.52 o -2 2 2 9918.19 9985.99 105.75 o -1 2 2 4114.98 4330.56 40.40 o 0 2 2 8075.61 8707.01 108.88 o 1 2 2 247.76 233.57 4.60 o 2 2 2 5090.08 5097.17 49.17 o 3 2 2 810.70 767.65 17.08 o 4 2 2 5.18 -4.96 5.43 o 5 2 2 1476.64 1735.30 36.81 o 6 2 2 431.71 430.81 20.57 o 7 2 2 864.16 883.36 28.78 o 8 2 2 48.51 51.36 20.44 o -8 3 2 8.65 212.12 35.99 o -7 3 2 53.25 32.19 15.31 o -6 3 2 1173.35 1440.15 48.26 o -5 3 2 1225.53 1118.62 23.80 o -4 3 2 30.94 61.57 8.30 o -3 3 2 15.88 20.04 4.81 o -2 3 2 0.32 1.83 2.45 o -1 3 2 6523.96 6892.09 86.14 o 0 3 2 3266.47 3495.23 32.76 o 1 3 2 5803.66 5959.37 58.20 o 2 3 2 2441.93 2450.13 29.41 o 3 3 2 4735.92 4787.62 49.31 o 4 3 2 962.37 1065.19 25.64 o 5 3 2 257.06 281.78 16.75 o 6 3 2 12.59 209.89 24.72 o 7 3 2 29.00 151.26 19.29 o 8 3 2 90.80 152.06 22.07 o -8 4 2 12.14 91.71 40.68 o -7 4 2 0.48 125.23 27.56 o -6 4 2 425.43 398.42 25.76 o -5 4 2 3.28 65.52 20.11 o -4 4 2 4.29 20.30 6.56 o -3 4 2 1403.53 1380.60 18.40 o -2 4 2 407.99 413.37 9.94 o -1 4 2 1695.09 1821.72 22.28 o 0 4 2 58.23 71.50 5.29 o 1 4 2 1599.44 1620.87 20.58 o 2 4 2 1434.31 1485.78 21.43 o 3 4 2 12.19 55.08 6.46 o 4 4 2 396.45 414.01 12.24 o 5 4 2 48.50 194.52 67.70 o 6 4 2 390.48 372.15 21.59 o 7 4 2 508.09 815.17 60.79 o 8 4 2 72.72 81.28 25.11 o -8 5 2 13.76 213.09 88.15 o -7 5 2 6.25 -11.21 18.46 o -6 5 2 136.22 300.22 40.64 o -5 5 2 924.48 879.67 28.08 o -4 5 2 1077.81 1077.38 38.64 o -3 5 2 1225.19 1138.63 16.74 o -2 5 2 914.73 885.36 14.69 o -1 5 2 1713.17 1769.03 25.15 o 0 5 2 22.87 20.45 6.19 o 1 5 2 961.22 1018.20 17.36 o 2 5 2 47.80 66.43 6.74 o 3 5 2 1.19 15.84 5.76 o 4 5 2 109.02 150.17 17.99 o 5 5 2 242.04 237.25 19.31 o 6 5 2 432.93 595.72 27.39 o 7 5 2 243.00 270.70 25.30 o 8 5 2 102.38 158.46 98.13 o -7 6 2 140.70 441.77 75.02 o -6 6 2 92.36 141.46 20.44 o -5 6 2 42.96 183.88 33.42 o -4 6 2 104.20 180.15 16.99 o -3 6 2 114.41 147.20 8.96 o -2 6 2 1530.45 1589.86 24.61 o -1 6 2 1274.04 1367.94 22.16 o 0 6 2 10316.48 10646.43 137.07 o 1 6 2 1956.55 1945.67 31.74 o 2 6 2 3081.14 3033.14 40.26 o 3 6 2 2147.27 2110.58 32.78 o 4 6 2 1707.95 1464.80 36.98 o 5 6 2 658.60 912.91 59.49 o 6 6 2 195.95 258.37 28.73 o 7 6 2 280.32 369.91 28.96 o -7 7 2 55.55 51.81 23.77 o -6 7 2 984.96 976.66 39.35 o -5 7 2 134.02 132.31 19.97 o -4 7 2 1481.46 1339.25 36.49 o -3 7 2 2237.93 2164.05 39.30 o -2 7 2 2655.09 2676.41 37.44 o -1 7 2 4935.44 4814.28 67.55 o 0 7 2 46.08 40.03 9.29 o 1 7 2 1161.81 1139.23 23.76 o 2 7 2 1085.36 1079.53 22.13 o 3 7 2 841.88 827.91 25.22 o 4 7 2 1965.40 1741.18 42.50 o 5 7 2 0.40 69.24 28.13 o 6 7 2 48.88 141.05 41.07 o 7 7 2 278.55 261.20 39.97 o -7 8 2 224.56 206.04 47.34 o -6 8 2 71.06 42.97 23.03 o -5 8 2 1959.29 1821.62 101.74 o -4 8 2 136.63 195.98 20.67 o -3 8 2 3789.57 3579.53 70.43 o -2 8 2 2608.91 2543.15 41.76 o -1 8 2 947.14 991.17 23.34 o 0 8 2 2173.80 2014.54 35.47 o 1 8 2 990.70 930.09 22.90 o 2 8 2 71.58 78.58 11.59 o 3 8 2 5729.76 5531.49 141.04 o 4 8 2 0.59 47.57 18.33 o 5 8 2 1658.38 1465.02 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