#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216298.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_2216298_Fobs loop_ _publ_author_name 'Guan, Ling-Ling' 'Chen, Xia' 'Tong, Hong-Bo' 'Li, Hai-Fen' _publ_section_title ; 9-(Chlorodimethylsilyl)fluorene ; _journal_coeditor_code BT2588 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4602 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.065 _cell_angle_gamma 90.000 _cell_length_a 17.3713 _cell_length_b 9.4233 _cell_length_c 17.5109 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file bt2588Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s406p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 22689.16 23773.89 476.47 o 4 0 0 49773.07 51968.36 1037.69 o 6 0 0 2777.98 3284.70 80.00 o 8 0 0 1910.75 1827.69 54.69 o 10 0 0 17.01 9.82 8.34 o 12 0 0 1416.69 1240.31 49.74 o 14 0 0 494.19 499.98 35.76 o 16 0 0 14.39 23.27 11.48 o 18 0 0 121.76 145.14 24.17 o 1 1 0 686.03 736.69 18.87 o 2 1 0 4443.55 4770.41 81.64 o 3 1 0 2986.98 3480.78 62.57 o 4 1 0 375.80 378.27 9.78 o 5 1 0 4113.44 4126.59 68.90 o 6 1 0 266.96 333.70 10.30 o 7 1 0 2390.22 2841.74 45.37 o 8 1 0 2256.46 2569.58 42.75 o 9 1 0 489.98 453.51 13.77 o 10 1 0 4327.86 4196.08 77.01 o 11 1 0 1384.66 1393.66 36.90 o 12 1 0 1974.11 1812.74 44.66 o 13 1 0 252.53 272.32 19.06 o 14 1 0 155.08 145.80 14.73 o 15 1 0 377.69 382.70 33.46 o 16 1 0 21.61 43.44 9.34 o 17 1 0 157.61 188.29 18.26 o 18 1 0 256.70 251.92 21.23 o 19 1 0 33.22 59.05 11.98 o 0 2 0 115.21 145.06 11.40 o 1 2 0 5884.90 6281.92 131.88 o 2 2 0 1126.50 1191.38 32.18 o 3 2 0 19057.69 20917.25 495.52 o 4 2 0 24453.60 26824.06 440.95 o 5 2 0 2249.82 2217.54 45.97 o 6 2 0 14908.39 16149.26 238.94 o 7 2 0 3458.42 3854.90 77.56 o 8 2 0 178.26 214.05 21.00 o 9 2 0 381.97 423.72 21.78 o 10 2 0 1166.34 1029.05 33.84 o 11 2 0 30.95 47.73 9.54 o 12 2 0 1809.58 1671.62 75.22 o 13 2 0 2125.31 1930.88 55.64 o 14 2 0 212.34 183.86 19.25 o 15 2 0 302.27 286.97 23.61 o 16 2 0 7.77 19.97 9.80 o 17 2 0 296.64 281.99 27.08 o 18 2 0 6.21 13.11 10.87 o 19 2 0 44.59 46.50 16.22 o 1 3 0 173.62 142.27 9.32 o 2 3 0 3946.60 4266.91 95.97 o 3 3 0 1292.82 1339.35 38.79 o 4 3 0 5928.28 6071.59 108.03 o 5 3 0 3537.03 4219.76 79.59 o 6 3 0 566.84 577.61 27.22 o 7 3 0 48.79 34.14 8.28 o 8 3 0 113.19 130.18 10.22 o 9 3 0 1018.78 964.18 36.83 o 10 3 0 382.72 313.53 22.77 o 11 3 0 189.01 141.15 18.08 o 12 3 0 131.62 161.84 17.57 o 13 3 0 318.62 303.26 23.35 o 14 3 0 694.99 589.49 31.09 o 15 3 0 58.21 79.29 18.87 o 16 3 0 526.68 499.59 40.94 o 17 3 0 292.10 285.24 32.98 o 18 3 0 317.61 283.04 33.68 o 0 4 0 16.27 6.80 4.72 o 1 4 0 0.43 1.29 4.37 o 2 4 0 174.66 154.83 11.33 o 3 4 0 677.48 889.46 33.06 o 4 4 0 2274.78 2540.39 69.47 o 5 4 0 2366.62 2510.50 61.93 o 6 4 0 1211.97 1110.33 34.86 o 7 4 0 1813.07 1762.56 43.95 o 8 4 0 5041.62 4980.12 95.86 o 9 4 0 778.54 704.08 57.27 o 10 4 0 292.48 288.11 27.16 o 11 4 0 565.58 530.17 60.52 o 12 4 0 15.88 14.87 12.63 o 13 4 0 863.41 798.46 44.53 o 14 4 0 5.90 12.92 15.33 o 15 4 0 115.06 115.89 23.38 o 16 4 0 145.41 145.61 26.96 o 17 4 0 132.61 95.40 23.61 o 18 4 0 0.07 3.08 27.51 o 1 5 0 1373.34 1359.83 34.76 o 2 5 0 1.22 19.72 6.95 o 3 5 0 584.75 676.38 24.48 o 4 5 0 3.96 3.51 8.28 o 5 5 0 4208.72 4100.05 106.13 o 6 5 0 1872.57 1833.54 60.85 o 7 5 0 53.71 52.84 14.66 o 8 5 0 1490.23 1499.92 56.91 o 9 5 0 180.51 152.12 17.14 o 10 5 0 33.93 50.66 15.09 o 11 5 0 546.40 536.01 36.63 o 12 5 0 11.06 13.29 12.98 o 13 5 0 30.05 12.18 13.89 o 14 5 0 115.80 138.55 25.84 o 15 5 0 108.72 76.03 22.50 o 16 5 0 60.97 51.62 25.15 o 17 5 0 259.86 246.49 34.09 o 0 6 0 221.00 255.43 29.87 o 1 6 0 3149.06 3307.52 90.58 o 2 6 0 2997.89 2884.59 64.26 o 3 6 0 346.01 255.70 17.82 o 4 6 0 2501.18 2500.15 60.90 o 5 6 0 4.58 10.38 10.57 o 6 6 0 1790.35 1702.68 60.30 o 7 6 0 1968.94 1822.08 98.24 o 8 6 0 12.83 18.41 11.63 o 9 6 0 297.16 299.39 23.39 o 10 6 0 1993.85 2082.71 76.41 o 11 6 0 201.71 180.41 26.10 o 12 6 0 321.69 336.53 34.12 o 13 6 0 67.51 60.89 33.01 o 14 6 0 9.71 0.16 14.68 o 15 6 0 4.57 13.93 18.11 o 16 6 0 44.78 54.16 19.19 o 1 7 0 448.15 408.99 81.34 o 2 7 0 270.66 251.81 23.88 o 3 7 0 91.76 79.50 15.09 o 4 7 0 994.17 927.11 43.07 o 5 7 0 3.70 13.27 9.82 o 6 7 0 127.91 136.53 17.01 o 7 7 0 526.00 547.21 55.01 o 8 7 0 1531.86 1502.58 97.06 o 9 7 0 9.61 2.89 11.94 o 10 7 0 99.38 125.19 23.61 o 11 7 0 306.45 299.12 33.22 o 12 7 0 198.86 209.57 30.57 o 13 7 0 48.89 30.95 26.72 o 14 7 0 51.09 53.11 22.01 o 15 7 0 19.90 19.48 16.64 o 0 8 0 2625.49 2354.63 109.24 o 1 8 0 141.95 116.01 21.61 o 2 8 0 262.23 273.42 44.80 o 3 8 0 1781.49 1664.49 63.06 o 4 8 0 3061.53 2978.75 151.68 o 5 8 0 908.88 857.45 44.46 o 6 8 0 80.86 81.42 18.24 o 7 8 0 500.90 523.23 39.69 o 8 8 0 356.06 321.24 32.48 o 9 8 0 15.18 16.50 21.22 o 10 8 0 275.70 277.43 44.80 o 11 8 0 245.48 314.79 35.29 o 12 8 0 11.75 17.50 18.31 o 13 8 0 61.08 47.34 20.79 o 1 9 0 93.89 126.16 22.21 o 2 9 0 118.40 101.02 20.28 o 3 9 0 43.49 31.60 14.72 o 4 9 0 109.92 121.81 21.35 o 5 9 0 1.03 6.63 11.86 o 6 9 0 7.01 -3.26 14.54 o 7 9 0 291.88 316.85 33.33 o 8 9 0 10.73 14.85 14.93 o 9 9 0 138.70 144.01 21.17 o 10 9 0 442.86 425.02 40.57 o 11 9 0 8.27 29.08 26.72 o 0 10 0 19.03 21.22 19.65 o 1 10 0 226.05 221.01 28.83 o 2 10 0 141.77 127.36 23.88 o 3 10 0 417.93 403.24 47.55 o 4 10 0 155.00 162.93 26.12 o 5 10 0 1.24 4.62 14.42 o 6 10 0 168.66 206.25 29.44 o 7 10 0 0.10 -0.84 23.58 o 8 10 0 137.19 141.84 26.10 o 1 11 0 170.89 156.30 27.64 o 2 11 0 0.04 6.03 14.16 o 3 11 0 112.74 105.38 24.69 o -19 0 1 230.89 222.80 29.47 o -17 0 1 114.84 145.56 34.97 o -15 0 1 868.08 757.07 40.56 o -13 0 1 338.48 304.01 27.16 o -11 0 1 903.17 773.83 37.12 o -9 0 1 5014.91 5390.00 130.87 o -7 0 1 2704.47 2485.37 124.18 o -5 0 1 67519.96 73823.80 1472.25 o -3 0 1 16893.55 17893.19 299.87 o -1 0 1 22.61 29.08 3.93 o 1 0 1 119.05 90.38 6.29 o 3 0 1 5755.79 6117.33 129.74 o 5 0 1 3808.81 3853.32 89.72 o 7 0 1 282.42 282.69 36.55 o 9 0 1 8341.65 8782.83 197.82 o 11 0 1 2352.83 2149.50 162.29 o 13 0 1 71.99 74.66 20.43 o 15 0 1 64.36 60.41 13.75 o 17 0 1 174.01 168.41 25.01 o 19 0 1 125.50 142.46 25.84 o -19 1 1 49.72 73.65 13.02 o -18 1 1 25.20 38.86 9.53 o -17 1 1 173.86 188.63 18.06 o -16 1 1 5.99 19.99 6.95 o -15 1 1 322.21 328.86 21.17 o -14 1 1 428.61 398.02 22.26 o -13 1 1 21.11 34.16 8.73 o -12 1 1 0.01 5.66 6.76 o -11 1 1 226.41 220.09 15.59 o -10 1 1 7504.96 7673.70 127.01 o -9 1 1 672.19 488.76 15.49 o -8 1 1 6324.44 6749.03 97.81 o -7 1 1 1182.75 1153.35 23.87 o -6 1 1 7605.81 8007.29 110.84 o -5 1 1 9397.34 10719.92 160.87 o -4 1 1 34513.11 37602.81 538.54 o -3 1 1 1719.73 1893.22 32.47 o -2 1 1 138.84 183.51 5.98 o -1 1 1 2702.22 2857.23 61.13 o 0 1 1 2937.47 2995.22 44.77 o 1 1 1 4018.50 4441.18 91.68 o 2 1 1 4979.11 5620.43 96.16 o 3 1 1 3786.96 4031.73 62.74 o 4 1 1 4993.27 5576.10 86.13 o 5 1 1 829.89 895.08 17.64 o 6 1 1 526.60 475.94 19.68 o 7 1 1 191.94 285.14 9.79 o 8 1 1 1435.66 1498.94 33.96 o 9 1 1 265.98 230.69 14.11 o 10 1 1 627.15 612.44 24.16 o 11 1 1 142.37 139.97 12.41 o 12 1 1 463.70 455.51 19.62 o 13 1 1 0.06 9.38 5.89 o 14 1 1 5.13 26.08 7.39 o 15 1 1 13.30 31.98 8.04 o 16 1 1 54.12 46.06 9.73 o 17 1 1 18.16 28.59 9.48 o 18 1 1 133.25 132.84 16.47 o -19 2 1 35.74 71.54 18.76 o -18 2 1 10.80 2.27 10.11 o -17 2 1 19.09 18.47 9.78 o -16 2 1 535.56 495.14 30.19 o -15 2 1 638.31 616.18 31.19 o -14 2 1 2087.05 1689.83 52.59 o -13 2 1 15.45 17.50 8.79 o -12 2 1 2032.92 1906.75 53.86 o -11 2 1 801.08 795.89 30.90 o -10 2 1 465.11 417.91 25.18 o -9 2 1 692.60 695.84 21.67 o -8 2 1 17965.77 19636.06 292.45 o -7 2 1 103.74 124.79 9.53 o -6 2 1 4326.45 4610.49 76.56 o -5 2 1 642.02 654.44 20.76 o -4 2 1 13211.70 14121.21 208.14 o -3 2 1 3276.13 3277.42 60.32 o -2 2 1 2327.19 2320.56 55.29 o -1 2 1 4898.93 5130.25 76.74 o 0 2 1 913.78 891.33 16.52 o 1 2 1 17603.38 19042.08 385.03 o 2 2 1 1575.31 1673.54 33.11 o 3 2 1 638.07 622.38 16.77 o 4 2 1 2158.83 2227.82 45.19 o 5 2 1 524.50 557.56 18.13 o 6 2 1 5649.12 5897.84 108.63 o 7 2 1 2455.33 2514.26 46.80 o 8 2 1 131.75 112.99 9.09 o 9 2 1 4745.82 4854.30 97.45 o 10 2 1 926.64 788.12 47.64 o 11 2 1 235.83 246.07 15.70 o 12 2 1 25.92 32.00 8.12 o 13 2 1 9.89 33.14 11.79 o 14 2 1 116.42 122.60 24.08 o 15 2 1 397.65 339.21 25.92 o 16 2 1 136.33 160.91 30.61 o 17 2 1 654.20 596.38 34.50 o 18 2 1 162.53 159.13 26.10 o -19 3 1 146.25 118.66 23.50 o -18 3 1 385.01 336.24 40.48 o -17 3 1 0.46 14.92 12.49 o -16 3 1 1.48 6.61 10.83 o -15 3 1 0.25 9.41 10.83 o -14 3 1 855.99 746.64 33.22 o -13 3 1 523.71 483.77 28.54 o -12 3 1 0.40 8.25 9.47 o -11 3 1 126.20 175.11 30.34 o -10 3 1 11.25 14.69 6.57 o -9 3 1 104.98 80.68 10.55 o -8 3 1 226.64 290.89 14.17 o -7 3 1 2.79 6.29 5.00 o -6 3 1 4172.21 4517.32 76.43 o -5 3 1 7137.18 7772.61 137.54 o -4 3 1 214.28 247.41 11.71 o -3 3 1 20.94 11.29 6.04 o -2 3 1 5521.69 5757.95 126.09 o -1 3 1 1721.02 1931.61 32.97 o 0 3 1 365.63 376.42 14.97 o 1 3 1 265.35 228.99 10.44 o 2 3 1 1209.52 1173.35 35.76 o 3 3 1 237.76 292.81 10.45 o 4 3 1 497.87 491.20 15.52 o 5 3 1 217.68 225.11 11.99 o 6 3 1 2.10 1.89 5.13 o 7 3 1 3162.42 3382.44 69.91 o 8 3 1 384.31 330.10 14.75 o 9 3 1 1018.20 1014.35 32.01 o 10 3 1 152.89 165.95 18.56 o 11 3 1 16.84 17.53 6.73 o 12 3 1 15.23 27.14 8.36 o 13 3 1 1728.92 1562.18 77.00 o 14 3 1 1742.41 1531.33 85.27 o 15 3 1 261.78 237.70 50.30 o 16 3 1 112.65 101.98 20.79 o 17 3 1 139.18 113.77 23.26 o 18 3 1 194.73 184.70 28.20 o -18 4 1 165.76 160.72 28.86 o -17 4 1 41.77 61.30 21.67 o -16 4 1 157.05 145.67 26.96 o -15 4 1 13.18 20.12 16.50 o -14 4 1 665.51 616.83 41.17 o -13 4 1 117.53 164.18 24.35 o -12 4 1 594.69 529.43 37.33 o -11 4 1 24.92 35.01 13.40 o -10 4 1 29.64 45.56 11.17 o -9 4 1 13.93 33.29 9.78 o -8 4 1 1945.91 2000.08 50.93 o -7 4 1 20.65 16.44 5.62 o -6 4 1 7.48 17.21 6.13 o -5 4 1 218.68 176.92 9.72 o -4 4 1 91.93 94.88 13.75 o -3 4 1 2500.76 2672.46 69.15 o -2 4 1 671.36 632.48 20.78 o -1 4 1 16.81 26.60 4.08 o 0 4 1 726.60 808.98 17.86 o 1 4 1 106.47 137.04 9.48 o 2 4 1 8278.71 9032.97 159.43 o 3 4 1 2910.08 2807.55 71.77 o 4 4 1 1537.38 1509.78 46.84 o 5 4 1 3096.69 3068.78 80.74 o 6 4 1 1335.81 1555.83 51.09 o 7 4 1 299.85 303.07 47.16 o 8 4 1 124.73 110.71 14.24 o 9 4 1 4.14 10.74 7.16 o 10 4 1 1.86 12.03 8.84 o 11 4 1 553.82 543.33 31.92 o 12 4 1 113.80 79.83 18.56 o 13 4 1 852.68 727.54 43.25 o 14 4 1 14.20 43.44 15.86 o 15 4 1 4.00 6.87 11.10 o 16 4 1 1234.76 1105.34 65.62 o 17 4 1 153.21 126.18 25.73 o -17 5 1 339.81 242.83 33.45 o -16 5 1 332.55 390.18 39.66 o -15 5 1 1.01 2.56 13.76 o -14 5 1 31.72 21.05 14.88 o -13 5 1 42.68 38.10 16.09 o -12 5 1 1241.56 1075.05 51.91 o -11 5 1 565.14 597.18 44.40 o -10 5 1 23.12 25.52 10.42 o -9 5 1 1653.47 1636.20 49.44 o -8 5 1 88.01 71.91 13.24 o -7 5 1 180.27 155.98 18.89 o -6 5 1 462.27 553.68 29.70 o -5 5 1 86.11 101.09 15.21 o -4 5 1 456.48 450.41 24.45 o -3 5 1 184.64 145.64 25.06 o -2 5 1 1026.68 887.21 27.21 o -1 5 1 2577.52 2596.28 47.53 o 0 5 1 174.04 203.83 10.10 o 1 5 1 157.03 168.92 14.44 o 2 5 1 1509.56 1377.06 35.46 o 3 5 1 122.45 179.89 13.27 o 4 5 1 818.37 924.65 38.12 o 5 5 1 17.75 20.86 14.93 o 6 5 1 924.55 910.42 76.23 o 7 5 1 4.83 14.62 10.22 o 8 5 1 126.51 136.50 18.05 o 9 5 1 684.16 536.00 45.58 o 10 5 1 188.62 146.41 22.60 o 11 5 1 21.18 32.25 14.54 o 12 5 1 4.92 3.16 11.51 o 13 5 1 59.50 45.51 27.11 o 14 5 1 585.23 514.58 91.95 o 15 5 1 29.98 46.90 18.51 o 16 5 1 17.88 18.72 16.28 o 17 5 1 54.41 79.83 22.04 o -16 6 1 33.55 36.84 19.72 o -15 6 1 575.63 574.97 47.22 o -14 6 1 3.51 18.57 15.66 o -13 6 1 93.91 85.21 22.15 o -12 6 1 39.46 75.79 19.43 o -11 6 1 1524.24 1439.59 61.92 o -10 6 1 177.56 214.84 31.00 o -9 6 1 0.02 9.89 10.30 o -8 6 1 571.15 492.31 26.22 o -7 6 1 1014.85 1093.22 67.59 o -6 6 1 20.28 37.79 12.75 o -5 6 1 6.84 11.00 10.00 o -4 6 1 2792.09 2856.93 66.47 o -3 6 1 326.95 409.13 21.00 o -2 6 1 6.62 24.31 8.31 o -1 6 1 3475.24 3380.82 91.69 o 0 6 1 172.62 164.61 18.05 o 1 6 1 963.40 890.26 37.78 o 2 6 1 429.75 448.88 39.98 o 3 6 1 219.66 243.88 20.06 o 4 6 1 2302.41 2177.89 65.74 o 5 6 1 32.88 47.38 14.72 o 6 6 1 0.57 -0.56 9.87 o 7 6 1 769.08 640.01 36.93 o 8 6 1 213.86 168.51 23.16 o 9 6 1 291.63 254.04 44.40 o 10 6 1 828.07 732.80 42.22 o 11 6 1 59.48 38.76 15.25 o 12 6 1 774.01 616.52 42.29 o 13 6 1 1360.85 1227.15 67.20 o 14 6 1 5.50 -0.63 13.08 o 15 6 1 35.85 30.12 17.59 o 16 6 1 8.61 28.08 15.11 o -15 7 1 2.00 16.26 16.64 o -14 7 1 24.85 24.98 18.05 o -13 7 1 935.59 878.29 51.40 o -12 7 1 154.17 185.41 28.52 o -11 7 1 376.27 424.17 37.26 o -10 7 1 354.05 371.39 65.68 o -9 7 1 148.39 159.00 19.01 o -8 7 1 3.84 -1.96 10.56 o -7 7 1 1.10 -6.48 11.14 o -6 7 1 123.72 135.70 16.43 o -5 7 1 770.03 720.88 55.01 o -4 7 1 118.53 120.67 18.61 o -3 7 1 153.50 150.79 19.98 o -2 7 1 64.14 49.63 15.33 o -1 7 1 171.08 169.23 19.98 o 0 7 1 134.80 111.83 16.94 o 1 7 1 1396.04 1159.43 62.09 o 2 7 1 1399.33 1317.27 51.09 o 3 7 1 1856.16 1685.78 60.01 o 4 7 1 140.80 103.82 17.78 o 5 7 1 20.94 22.93 10.11 o 6 7 1 422.44 469.14 34.44 o 7 7 1 61.64 55.41 16.67 o 8 7 1 33.49 35.11 14.66 o 9 7 1 2.57 1.85 18.08 o 10 7 1 3.89 8.53 12.21 o 11 7 1 33.71 21.27 17.37 o 12 7 1 35.05 36.85 18.80 o 13 7 1 14.35 23.58 18.86 o 14 7 1 4.56 25.17 16.86 o -13 8 1 101.15 86.68 27.90 o -12 8 1 17.54 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