#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180996 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207620.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_2207620_Fobs loop_ _publ_author_name 'Herres, Joseph P.' 'Forman, Mark A.' 'Wheeler, Kraig A.' _publ_section_title ; 11,12-Bis(2,2-dimethylpropyl)-9,10-dihydro-9,10-ethenoanthracene ; _journal_coeditor_code OM6267 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3961 _journal_page_last o3963 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.610 _cell_angle_gamma 90.000 _cell_length_a 35.5308 _cell_length_b 12.5364 _cell_length_c 9.5176 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file om6267Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' trial11 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.68 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 17789.79 2593.81 4724.37 o 4 0 0 18163.87 18740.93 404.61 o 6 0 0 1626.34 1430.44 45.71 o 8 0 0 207646.36 186253.86 18586.90 o 10 0 0 45081.85 49764.24 1745.59 o 12 0 0 8212.19 7694.50 159.64 o 14 0 0 1288.07 1485.77 36.87 o 16 0 0 11.30 9.64 7.09 o 18 0 0 599.87 651.41 29.62 o 20 0 0 493.11 628.56 20.81 o 22 0 0 2961.97 3295.66 138.29 o 24 0 0 774.61 888.11 26.74 o 26 0 0 1496.71 1350.16 47.96 o 28 0 0 2463.16 2475.61 48.36 o 30 0 0 891.34 730.48 37.70 o 32 0 0 330.44 288.60 28.98 o 34 0 0 227.14 189.18 28.82 o 36 0 0 591.28 531.69 56.43 o 38 0 0 17.48 31.06 33.90 o 40 0 0 67.28 122.26 45.93 o 42 0 0 817.59 928.65 79.17 o 1 1 0 0.50 0.75 1.22 o 3 1 0 230.99 195.66 6.59 o 5 1 0 91.03 76.88 3.65 o 7 1 0 39.73 41.88 3.91 o 9 1 0 422.62 381.87 15.99 o 11 1 0 336.43 301.17 8.26 o 13 1 0 618.63 577.55 13.27 o 15 1 0 288.02 274.32 9.54 o 17 1 0 8.30 12.52 5.82 o 19 1 0 27.24 45.16 7.17 o 21 1 0 18.66 26.13 7.10 o 23 1 0 18.33 26.73 7.66 o 25 1 0 120.10 151.42 10.93 o 27 1 0 51.83 61.49 10.34 o 29 1 0 91.04 94.30 13.58 o 31 1 0 251.73 255.64 19.20 o 33 1 0 1.63 -4.12 13.03 o 35 1 0 7.59 16.52 15.42 o 37 1 0 6.22 -2.08 20.39 o 39 1 0 103.81 100.65 29.76 o 41 1 0 198.44 227.46 34.63 o 0 2 0 87637.22 65104.49 5907.81 o 2 2 0 166.83 148.34 20.34 o 4 2 0 24662.48 20185.37 1065.41 o 6 2 0 100.35 135.78 15.97 o 8 2 0 17396.19 15477.40 417.99 o 10 2 0 632.47 703.58 30.94 o 12 2 0 4930.03 4590.01 116.83 o 14 2 0 58.88 120.63 7.45 o 16 2 0 16088.23 15897.93 445.48 o 18 2 0 4082.21 4194.40 41.34 o 20 2 0 2967.59 3170.31 48.92 o 22 2 0 1033.65 1014.36 19.51 o 24 2 0 409.18 377.57 14.12 o 26 2 0 65.71 92.21 10.82 o 28 2 0 24.66 15.50 10.02 o 30 2 0 543.06 499.54 20.19 o 32 2 0 0.27 20.46 13.81 o 34 2 0 2267.22 2123.05 45.85 o 36 2 0 44.13 36.50 23.35 o 38 2 0 171.48 165.50 32.47 o 40 2 0 481.05 497.10 42.99 o 42 2 0 539.79 449.49 62.55 o 1 3 0 1.40 4.36 3.14 o 3 3 0 0.51 4.49 3.75 o 5 3 0 28.31 31.39 3.88 o 7 3 0 13.55 19.33 4.09 o 9 3 0 0.39 2.06 3.96 o 11 3 0 12.52 16.14 4.76 o 13 3 0 3.73 2.78 4.90 o 15 3 0 5.99 12.68 5.74 o 17 3 0 196.42 198.86 10.00 o 19 3 0 112.51 113.99 8.91 o 21 3 0 32.06 41.40 8.25 o 23 3 0 7.51 12.25 7.71 o 25 3 0 225.47 215.30 12.89 o 27 3 0 161.32 179.60 14.36 o 29 3 0 216.98 223.01 16.26 o 31 3 0 121.77 136.63 18.33 o 33 3 0 57.42 68.67 17.44 o 35 3 0 118.08 133.09 20.46 o 37 3 0 43.84 54.79 26.13 o 39 3 0 82.93 74.12 28.97 o 41 3 0 6.15 20.09 26.34 o 0 4 0 14122.40 15976.61 441.47 o 2 4 0 5955.29 6407.23 154.34 o 4 4 0 5547.75 5907.96 122.59 o 6 4 0 10161.84 11379.60 144.33 o 8 4 0 2813.26 2747.43 32.05 o 10 4 0 322.39 288.36 9.41 o 12 4 0 11951.69 14492.59 188.58 o 14 4 0 1269.28 1794.08 26.08 o 16 4 0 26753.82 30570.67 303.95 o 18 4 0 30.30 46.57 7.94 o 20 4 0 828.01 782.77 18.94 o 22 4 0 17.63 9.23 7.58 o 24 4 0 1729.16 1979.13 43.93 o 26 4 0 21.04 -3.38 9.29 o 28 4 0 2879.55 2895.84 56.63 o 30 4 0 111.96 138.02 16.29 o 32 4 0 14.63 20.58 14.47 o 34 4 0 1291.17 1543.98 40.99 o 36 4 0 650.23 666.00 44.53 o 38 4 0 2147.29 2570.63 81.54 o 40 4 0 88.54 128.18 33.76 o 1 5 0 97.92 102.92 6.83 o 3 5 0 21.33 23.55 5.58 o 5 5 0 0.02 -3.01 4.79 o 7 5 0 80.51 94.83 6.63 o 9 5 0 3.60 6.18 4.69 o 11 5 0 89.90 80.64 7.46 o 13 5 0 11.46 17.73 6.16 o 15 5 0 12.06 24.72 6.93 o 17 5 0 172.55 164.58 10.27 o 19 5 0 0.04 0.51 7.73 o 21 5 0 4.34 7.47 7.59 o 23 5 0 0.12 2.94 8.15 o 25 5 0 5.47 7.66 9.67 o 27 5 0 11.54 17.35 11.05 o 29 5 0 0.13 -2.08 11.18 o 31 5 0 6.41 5.83 12.68 o 33 5 0 0.04 -4.78 14.57 o 35 5 0 16.65 20.23 19.88 o 37 5 0 0.01 -9.01 24.00 o 39 5 0 0.37 6.14 27.13 o 0 6 0 118.21 36.43 12.26 o 2 6 0 63.57 37.41 6.38 o 4 6 0 6560.06 6534.08 217.13 o 6 6 0 3513.58 3802.06 124.01 o 8 6 0 2685.58 2571.04 78.18 o 10 6 0 1491.16 1757.70 58.41 o 12 6 0 12147.98 12930.22 228.47 o 14 6 0 8038.85 7984.44 125.20 o 16 6 0 2491.44 2640.41 30.35 o 18 6 0 1668.27 1702.02 35.57 o 20 6 0 3701.72 3605.76 92.13 o 22 6 0 831.51 712.76 19.67 o 24 6 0 793.64 767.56 23.92 o 26 6 0 60.46 67.28 13.40 o 28 6 0 93.91 156.75 18.49 o 30 6 0 1655.89 1471.34 39.10 o 32 6 0 0.01 14.04 15.83 o 34 6 0 119.04 192.43 26.55 o 36 6 0 395.49 435.67 61.02 o 38 6 0 1673.63 1908.25 105.86 o 1 7 0 1.24 1.61 6.97 o 3 7 0 0.47 -1.88 5.78 o 5 7 0 14.29 24.05 7.18 o 7 7 0 22.44 22.57 7.81 o 9 7 0 136.54 140.34 11.13 o 11 7 0 64.47 89.45 10.98 o 13 7 0 41.36 52.09 10.37 o 15 7 0 11.34 7.19 8.69 o 17 7 0 78.95 89.44 12.54 o 19 7 0 128.19 150.59 13.54 o 21 7 0 180.13 188.47 14.49 o 23 7 0 38.93 55.05 14.65 o 25 7 0 8.31 1.59 13.60 o 27 7 0 10.18 17.48 15.05 o 29 7 0 71.77 86.17 19.00 o 31 7 0 7.68 25.01 17.89 o 33 7 0 3.12 22.66 17.67 o 35 7 0 25.55 37.71 29.13 o 37 7 0 8.78 6.12 41.12 o 0 8 0 393.02 366.12 24.81 o 2 8 0 512.43 556.62 25.73 o 4 8 0 1096.63 892.36 25.18 o 6 8 0 211.40 208.82 12.21 o 8 8 0 2428.73 2650.47 47.34 o 10 8 0 274.03 276.10 14.62 o 12 8 0 7087.17 7604.69 77.79 o 14 8 0 1616.61 1749.34 42.33 o 16 8 0 939.96 998.51 25.41 o 18 8 0 28.91 24.44 11.30 o 20 8 0 72.27 81.84 13.96 o 22 8 0 1792.20 1932.03 36.28 o 24 8 0 1628.29 1738.66 40.98 o 26 8 0 1266.87 1347.26 49.06 o 28 8 0 107.75 99.71 19.78 o 30 8 0 175.59 185.46 22.67 o 32 8 0 806.62 809.79 35.51 o 34 8 0 264.99 340.03 33.02 o 36 8 0 25.44 47.24 44.84 o 1 9 0 15.89 16.63 10.13 o 3 9 0 4.98 1.67 9.29 o 5 9 0 36.32 37.13 11.82 o 7 9 0 3.98 6.39 10.14 o 9 9 0 80.23 82.20 14.71 o 11 9 0 212.78 191.83 16.70 o 13 9 0 2.22 -0.47 11.22 o 15 9 0 24.73 38.43 13.84 o 17 9 0 136.97 145.31 15.38 o 19 9 0 12.83 16.43 12.14 o 21 9 0 38.45 36.17 13.29 o 23 9 0 6.66 7.63 14.56 o 25 9 0 60.18 62.75 18.14 o 27 9 0 106.91 122.65 21.06 o 29 9 0 70.68 74.94 20.79 o 31 9 0 50.60 73.38 21.23 o 33 9 0 14.66 24.63 20.99 o 0 10 0 22518.37 22274.21 452.29 o 2 10 0 6827.76 6600.79 190.48 o 4 10 0 11.67 72.84 20.33 o 6 10 0 988.83 965.85 30.52 o 8 10 0 19961.25 19338.83 354.01 o 10 10 0 2519.81 2667.88 48.74 o 12 10 0 2377.01 2266.34 45.45 o 14 10 0 1492.37 1394.71 44.29 o 16 10 0 246.64 217.11 19.59 o 18 10 0 883.88 878.33 31.29 o 20 10 0 190.85 188.51 19.60 o 22 10 0 15.35 15.06 17.40 o 24 10 0 23.90 46.42 21.66 o 26 10 0 355.23 277.27 35.00 o 28 10 0 366.43 329.29 31.32 o 30 10 0 101.19 153.60 29.11 o 32 10 0 76.39 94.11 27.39 o 1 11 0 32.58 41.68 14.33 o 3 11 0 223.31 239.85 19.48 o 5 11 0 188.48 193.08 18.12 o 7 11 0 49.11 54.15 15.72 o 9 11 0 184.21 177.70 18.35 o 11 11 0 4.47 2.49 13.47 o 13 11 0 170.71 172.90 18.59 o 15 11 0 3.52 9.41 14.69 o 17 11 0 0.59 0.42 14.69 o 19 11 0 34.11 47.72 17.94 o 21 11 0 47.17 58.97 21.91 o 23 11 0 0.01 15.75 19.61 o 25 11 0 0.61 -15.37 19.16 o 27 11 0 0.60 -8.46 23.10 o 29 11 0 3.65 1.16 22.57 o 0 12 0 5078.99 5438.09 105.91 o 2 12 0 1747.26 1850.43 45.15 o 4 12 0 1154.22 1188.77 36.97 o 6 12 0 3384.97 3577.03 61.64 o 8 12 0 5717.47 6013.35 111.59 o 10 12 0 708.82 730.12 31.24 o 12 12 0 115.26 171.19 23.05 o 14 12 0 190.74 184.75 21.53 o 16 12 0 263.09 321.04 24.68 o 18 12 0 59.93 110.57 22.31 o 20 12 0 101.54 179.28 29.61 o 22 12 0 30.14 85.40 25.83 o 24 12 0 95.49 142.27 29.37 o 1 13 0 45.65 61.28 18.60 o 3 13 0 10.93 8.00 15.44 o 5 13 0 70.90 74.71 19.62 o 7 13 0 0.04 1.79 15.36 o 9 13 0 0.13 7.15 15.79 o 11 13 0 68.33 72.25 20.08 o 13 13 0 21.20 14.58 17.64 o 15 13 0 5.41 0.51 16.93 o 17 13 0 3.25 4.37 17.94 o 19 13 0 0.36 -10.58 20.54 o 21 13 0 0.16 0.78 21.28 o 0 14 0 1652.68 1811.53 109.57 o 2 14 0 298.53 387.30 27.12 o 4 14 0 22.15 55.26 19.25 o 6 14 0 1381.20 1378.59 44.44 o 8 14 0 33.96 59.85 20.49 o 10 14 0 63.81 36.00 18.87 o 12 14 0 70.66 77.94 22.27 o 14 14 0 336.62 380.90 28.51 o 16 14 0 52.16 90.68 24.32 o 1 15 0 40.94 76.93 22.77 o 3 15 0 8.01 14.73 19.18 o 5 15 0 1.60 -4.01 18.20 o -41 1 1 10.52 5.66 24.07 o -39 1 1 14.67 1.06 16.95 o -37 1 1 213.69 192.70 22.23 o -35 1 1 887.86 882.21 43.34 o -33 1 1 361.78 309.04 21.88 o -31 1 1 3303.67 2991.30 76.90 o -29 1 1 45.48 56.79 13.86 o -27 1 1 1158.66 1100.25 29.99 o -25 1 1 927.85 952.81 33.34 o -23 1 1 1.36 21.23 6.98 o -21 1 1 3624.84 3903.68 63.15 o -19 1 1 157.64 137.37 8.63 o -17 1 1 3362.97 3482.59 42.38 o -15 1 1 2000.93 2196.10 36.18 o -13 1 1 2046.58 1953.85 38.99 o -11 1 1 4315.01 4389.43 86.89 o -9 1 1 16225.75 15604.16 422.95 o -7 1 1 11745.53 11266.02 138.64 o -5 1 1 7549.03 6625.75 199.56 o -3 1 1 15546.54 13441.20 278.21 o -1 1 1 52609.06 42058.51 1718.33 o 1 1 1 601.40 470.47 28.17 o 3 1 1 44451.81 37743.04 1216.14 o 5 1 1 5573.60 5031.79 111.42 o 7 1 1 2351.59 2123.28 43.74 o 9 1 1 10399.23 9495.75 136.06 o 11 1 1 22421.08 22335.49 430.77 o 13 1 1 1923.35 1907.83 26.69 o 15 1 1 117.21 107.42 7.74 o 17 1 1 2308.88 2581.68 56.66 o 19 1 1 7188.70 6960.59 113.70 o 21 1 1 0.64 12.98 6.67 o 23 1 1 936.70 922.60 19.47 o 25 1 1 1619.52 1528.38 25.24 o 27 1 1 215.39 250.45 13.83 o 29 1 1 3241.74 3040.71 38.13 o 31 1 1 60.98 123.59 20.15 o 33 1 1 2387.87 2207.55 68.73 o 35 1 1 100.90 145.93 29.45 o 37 1 1 582.69 500.90 40.20 o 39 1 1 238.69 198.44 32.59 o 41 1 1 876.08 812.55 52.10 o -42 2 1 268.76 331.64 42.03 o -40 2 1 4.14 -3.30 20.17 o -38 2 1 170.28 201.86 23.47 o -36 2 1 26.90 25.52 16.32 o -34 2 1 95.38 125.33 19.77 o -32 2 1 4010.80 4060.30 116.36 o -30 2 1 281.69 296.50 20.48 o -28 2 1 520.13 586.42 28.85 o -26 2 1 2229.92 2172.84 56.62 o -24 2 1 4282.87 4361.39 97.69 o -22 2 1 670.37 663.53 15.88 o -20 2 1 2164.35 2319.44 45.50 o -18 2 1 729.93 805.00 15.78 o -16 2 1 242.23 192.78 8.90 o -14 2 1 13439.34 14563.78 262.46 o -12 2 1 208.91 268.61 8.48 o -10 2 1 185.58 194.58 7.08 o -8 2 1 1406.30 1401.48 27.71 o -6 2 1 5043.90 5509.04 107.00 o -4 2 1 126240.61 130848.39 2257.87 o -2 2 1 985.44 1144.24 25.73 o 0 2 1 3610.09 3520.77 54.95 o 2 2 1 70470.66 75419.80 1381.91 o 4 2 1 30489.00 32680.01 148.06 o 6 2 1 29925.92 32762.46 267.40 o 8 2 1 9370.71 9993.08 109.66 o 10 2 1 4507.66 4696.87 60.23 o 12 2 1 4252.94 4333.06 99.02 o 14 2 1 1576.43 1859.00 23.19 o 16 2 1 1476.81 1407.62 32.82 o 18 2 1 453.14 471.30 13.18 o 20 2 1 817.18 835.65 17.45 o 22 2 1 269.09 225.16 11.72 o 24 2 1 4352.90 4236.44 40.10 o 26 2 1 1495.94 1641.63 27.07 o 28 2 1 453.24 412.63 18.19 o 30 2 1 807.62 803.09 35.60 o 32 2 1 1573.33 1505.19 129.08 o 34 2 1 310.85 280.92 31.63 o 36 2 1 135.96 173.61 28.99 o 38 2 1 115.46 145.23 31.99 o 40 2 1 72.31 118.27 32.78 o 42 2 1 128.79 199.00 36.90 o -41 3 1 97.39 135.86 33.03 o -39 3 1 10.54 14.94 17.82 o -37 3 1 784.99 817.46 34.17 o -35 3 1 407.72 455.12 26.41 o -33 3 1 16.82 22.78 15.13 o -31 3 1 167.61 175.30 18.56 o -29 3 1 583.75 590.20 24.94 o -27 3 1 2.96 11.75 10.03 o -25 3 1 320.62 321.83 15.98 o -23 3 1 6.26 21.94 8.77 o -21 3 1 731.67 782.78 17.14 o -19 3 1 1334.88 1230.49 21.83 o -17 3 1 1377.97 1462.31 25.22 o -15 3 1 6396.20 6479.16 126.20 o -13 3 1 444.81 530.27 12.02 o -11 3 1 8.34 49.67 6.37 o -9 3 1 5905.62 5969.01 65.12 o -7 3 1 697.39 694.65 21.39 o -5 3 1 5902.25 5370.28 128.84 o -3 3 1 787.72 603.32 29.36 o -1 3 1 142.61 126.15 5.71 o 1 3 1 101.48 90.75 6.67 o 3 3 1 854.98 765.13 23.76 o 5 3 1 1227.22 1067.37 36.82 o 7 3 1 8476.65 8134.09 171.59 o 9 3 1 703.66 745.61 16.24 o 11 3 1 4436.06 4387.76 112.07 o 13 3 1 2700.64 2929.58 35.51 o 15 3 1 1179.30 1141.04 22.90 o 17 3 1 5296.23 5169.16 82.19 o 19 3 1 2.97 9.60 6.55 o 21 3 1 1263.47 1167.18 21.11 o 23 3 1 882.46 878.33 20.90 o 25 3 1 632.02 632.99 18.43 o 27 3 1 2220.90 2237.83 32.50 o 29 3 1 6.68 7.29 10.12 o 31 3 1 539.03 553.41 25.09 o 33 3 1 537.29 575.85 31.24 o 35 3 1 1262.67 1292.67 57.37 o 37 3 1 34.83 26.41 24.59 o 39 3 1 6.89 -10.43 22.90 o 41 3 1 34.22 32.01 27.53 o -40 4 1 81.60 75.23 25.55 o -38 4 1 320.48 354.21 26.43 o -36 4 1 300.58 323.72 34.00 o -34 4 1 5.41 14.72 16.02 o -32 4 1 6.33 4.95 13.95 o -30 4 1 24.85 36.36 14.23 o -28 4 1 446.59 411.14 19.45 o -26 4 1 20.22 27.51 11.14 o -24 4 1 1251.15 1158.95 40.22 o -22 4 1 1296.14 1220.71 29.14 o -20 4 1 528.68 475.46 14.56 o -18 4 1 1166.39 1092.25 22.33 o -16 4 1 2523.81 2503.20 65.60 o -14 4 1 2007.13 2075.77 40.31 o -12 4 1 360.44 371.95 11.05 o -10 4 1 7123.01 7006.73 183.74 o -8 4 1 5584.02 5230.36 118.50 o -6 4 1 1205.44 977.84 22.32 o -4 4 1 3570.80 3091.00 40.17 o -2 4 1 6582.00 5612.52 151.62 o 0 4 1 43.17 77.00 12.02 o 2 4 1 1097.61 857.51 37.71 o 4 4 1 14248.84 12797.98 286.96 o 6 4 1 522.48 444.91 18.09 o 8 4 1 8779.55 8794.00 184.98 o 10 4 1 164.66 167.80 8.92 o 12 4 1 8.73 62.06 7.63 o 14 4 1 594.57 622.78 14.37 o 16 4 1 9949.43 10143.04 125.30 o 18 4 1 41.23 57.68 8.29 o 20 4 1 1046.64 1028.01 20.35 o 22 4 1 310.25 282.32 13.18 o 24 4 1 1947.13 1892.11 35.20 o 26 4 1 1318.86 1293.06 25.68 o 28 4 1 1.63 7.19 9.89 o 30 4 1 283.50 260.11 17.53 o 32 4 1 84.22 106.22 21.08 o 34 4 1 793.59 812.38 37.29 o 36 4 1 358.34 410.13 38.67 o 38 4 1 70.37 62.90 28.24 o 40 4 1 178.10 196.90 36.73 o -39 5 1 850.73 889.38 53.99 o -37 5 1 76.98 92.62 21.83 o -35 5 1 39.61 30.41 17.44 o -33 5 1 98.52 120.37 20.45 o -31 5 1 565.42 515.50 25.93 o -29 5 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