#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215681.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_2215681_Fobs loop_ _publ_author_name 'Shustova, Natalia B.' 'Peryshkov, Dimitry V.' 'Kareev, Ivan E.' 'Boltalina, Olga V.' 'Strauss, Steven H.' _publ_section_title ; 1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-1,4,7,11,18,21,24,31,35,39,51,58,61,64-tetradecahydro(C~70~--D~5h~)[5,6]fullerene p-xylene trisolvate ; _journal_coeditor_code WK2073 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3928 _journal_page_last o3929 _journal_volume 63 _journal_year 2007 _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 107.070 _cell_angle_gamma 90.000 _cell_length_a 25.4423 _cell_length_b 14.1495 _cell_length_c 22.6519 _exptl_crystal_F_000 4224.00 _reflns_d_resolution_high 0.7599 _[local]_cod_data_source_file wk2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ss190 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 551.65 _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 209677.30 212243.17 3365.66 o 4 0 0 143886.11 133519.58 1087.08 o 6 0 0 50984.44 47742.23 416.30 o 8 0 0 131.98 557.82 40.10 o 10 0 0 775.45 1534.09 59.96 o 12 0 0 629.46 539.28 49.96 o 14 0 0 4308.53 4440.59 114.91 o 16 0 0 3719.69 3446.03 114.60 o 18 0 0 10807.48 11922.49 205.30 o 20 0 0 8397.33 7896.65 177.67 o 22 0 0 1158.01 1507.95 132.65 o 24 0 0 2267.57 1887.52 171.91 o 26 0 0 13.80 -141.70 141.70 o 28 0 0 30.99 -81.26 160.58 o 30 0 0 600.23 546.59 204.98 o 32 0 0 194.70 132.92 198.55 o 1 1 0 97211.92 88026.29 835.22 o 3 1 0 16759.61 17729.97 111.53 o 5 1 0 132746.55 118707.80 677.72 o 7 1 0 173184.42 165456.67 960.06 o 9 1 0 12171.76 10450.56 96.58 o 11 1 0 10556.67 8535.34 91.61 o 13 1 0 278.93 113.79 31.98 o 15 1 0 40730.34 37656.02 283.27 o 17 1 0 14481.58 14863.73 153.37 o 19 1 0 595.06 721.58 54.78 o 21 1 0 11456.45 12114.89 166.88 o 23 1 0 104.66 -3.73 74.65 o 25 1 0 246.81 241.43 99.08 o 27 1 0 2049.92 2149.97 163.88 o 29 1 0 10.91 -105.96 141.84 o 31 1 0 14.49 -135.39 135.39 o 0 2 0 86240.69 79325.86 727.33 o 2 2 0 12380.26 15909.96 177.24 o 4 2 0 72379.33 71074.13 425.92 o 6 2 0 10303.49 10217.21 86.71 o 8 2 0 37303.86 37138.27 246.53 o 10 2 0 318.91 430.33 31.16 o 12 2 0 1525.41 2479.25 62.14 o 14 2 0 24.90 142.63 34.17 o 16 2 0 5423.34 5131.08 86.01 o 18 2 0 2114.28 2131.43 68.37 o 20 2 0 2288.03 2198.39 80.05 o 22 2 0 310.32 195.93 70.46 o 24 2 0 1275.39 1223.25 150.34 o 26 2 0 547.36 593.26 117.48 o 28 2 0 241.64 1.46 126.08 o 30 2 0 70.77 78.88 147.95 o 1 3 0 3969.82 2409.53 35.00 o 3 3 0 11633.90 13115.34 103.78 o 5 3 0 79.15 394.07 23.69 o 7 3 0 11982.91 12810.97 108.74 o 9 3 0 2785.70 4034.62 62.97 o 11 3 0 17134.69 17134.44 142.47 o 13 3 0 3057.14 3947.78 72.27 o 15 3 0 570.83 607.81 43.67 o 17 3 0 536.82 523.42 46.94 o 19 3 0 11687.99 11493.14 144.01 o 21 3 0 40.28 17.91 62.13 o 23 3 0 18.90 -71.03 71.03 o 25 3 0 2.81 194.40 96.55 o 27 3 0 973.18 593.75 137.22 o 29 3 0 69.69 290.62 142.50 o 31 3 0 1.70 -143.89 143.89 o 0 4 0 107234.73 98896.85 902.05 o 2 4 0 253.92 234.68 20.24 o 4 4 0 253.10 162.86 21.84 o 6 4 0 2898.09 3063.48 51.30 o 8 4 0 33.33 82.38 25.36 o 10 4 0 881.62 1031.47 41.29 o 12 4 0 655.84 584.12 40.98 o 14 4 0 75.70 52.49 32.91 o 16 4 0 2118.70 2089.04 63.24 o 18 4 0 18.22 -42.42 46.05 o 20 4 0 977.39 1091.84 85.98 o 22 4 0 3.33 10.13 68.19 o 24 4 0 1450.47 1278.13 117.45 o 26 4 0 143.55 -69.55 110.68 o 28 4 0 49.49 65.14 124.60 o 30 4 0 19.50 75.96 135.67 o 1 5 0 106247.79 109162.05 705.57 o 3 5 0 8894.19 10343.86 113.04 o 5 5 0 6176.14 5503.38 107.76 o 7 5 0 8822.66 9083.87 91.75 o 9 5 0 8180.23 7436.01 85.11 o 11 5 0 8687.06 8656.16 100.13 o 13 5 0 638.10 743.34 47.00 o 15 5 0 468.18 375.61 43.90 o 17 5 0 23.85 100.68 44.20 o 19 5 0 348.34 352.21 65.30 o 21 5 0 67.87 -2.75 74.07 o 23 5 0 630.07 658.73 101.75 o 25 5 0 705.71 510.22 140.99 o 27 5 0 2.69 -51.12 116.11 o 29 5 0 1507.87 1817.02 171.51 o 0 6 0 7785.48 8999.28 118.68 o 2 6 0 4782.71 5443.40 93.44 o 4 6 0 20353.54 18480.61 142.32 o 6 6 0 10579.92 10778.61 104.01 o 8 6 0 94.50 43.53 27.14 o 10 6 0 5012.13 6603.23 86.56 o 12 6 0 9885.01 9481.41 111.31 o 14 6 0 3354.32 2959.65 73.97 o 16 6 0 291.45 187.43 44.72 o 18 6 0 342.73 593.30 62.94 o 20 6 0 153.25 230.41 67.37 o 22 6 0 7994.80 8925.21 194.33 o 24 6 0 2022.07 2153.89 151.51 o 26 6 0 608.11 691.58 126.42 o 28 6 0 609.30 316.94 132.41 o 30 6 0 7.81 60.88 136.35 o 1 7 0 13504.26 11490.49 114.77 o 3 7 0 18483.44 16380.33 146.90 o 5 7 0 627.33 579.67 31.16 o 7 7 0 545.89 882.58 35.55 o 9 7 0 1977.36 2168.03 56.69 o 11 7 0 2852.74 3658.14 80.60 o 13 7 0 931.43 874.66 52.28 o 15 7 0 271.15 199.21 44.81 o 17 7 0 19912.63 18521.43 200.17 o 19 7 0 6413.42 5757.46 137.60 o 21 7 0 2442.68 2361.50 113.51 o 23 7 0 1004.43 872.49 121.19 o 25 7 0 2719.17 2450.58 151.42 o 27 7 0 707.04 850.62 142.22 o 29 7 0 107.69 -72.63 141.14 o 0 8 0 4402.17 5683.76 141.77 o 2 8 0 827.42 1368.08 51.75 o 4 8 0 3750.06 4291.93 73.64 o 6 8 0 12.27 37.44 29.27 o 8 8 0 27398.19 24274.92 194.54 o 10 8 0 1057.67 1079.41 47.07 o 12 8 0 11009.42 11031.61 132.40 o 14 8 0 1140.50 1249.96 63.56 o 16 8 0 274.80 427.32 61.92 o 18 8 0 1404.41 1323.13 88.69 o 20 8 0 531.72 454.51 85.10 o 22 8 0 401.95 542.05 99.56 o 24 8 0 2.59 195.58 97.45 o 26 8 0 0.02 -42.38 112.40 o 28 8 0 51.59 -135.02 135.02 o 1 9 0 54.27 89.18 33.35 o 3 9 0 135.96 32.55 29.29 o 5 9 0 9447.11 8977.66 108.43 o 7 9 0 16.84 21.14 31.93 o 9 9 0 2713.51 2725.91 68.79 o 11 9 0 4792.41 4969.76 91.27 o 13 9 0 11688.63 11042.17 146.26 o 15 9 0 16868.38 16579.38 204.90 o 17 9 0 369.55 344.67 68.57 o 19 9 0 3771.51 4238.75 140.82 o 21 9 0 299.16 109.88 94.82 o 23 9 0 3543.59 3675.19 184.99 o 25 9 0 654.62 925.98 137.68 o 27 9 0 1055.09 915.09 147.42 o 0 10 0 8130.27 7852.16 156.22 o 2 10 0 1173.61 900.32 47.31 o 4 10 0 21146.25 18744.55 185.54 o 6 10 0 3772.75 3791.34 78.86 o 8 10 0 3558.68 3837.29 77.86 o 10 10 0 2335.74 2240.91 67.82 o 12 10 0 477.04 735.64 56.41 o 14 10 0 116.44 372.24 60.62 o 16 10 0 535.03 565.69 77.54 o 18 10 0 1566.07 1642.60 110.73 o 20 10 0 1396.33 1634.72 124.98 o 22 10 0 147.81 90.91 104.84 o 24 10 0 713.52 581.37 136.00 o 26 10 0 2709.48 3362.50 207.72 o 1 11 0 28308.15 27823.52 253.81 o 3 11 0 16.42 234.90 40.04 o 5 11 0 76.20 118.41 40.30 o 7 11 0 115.66 179.73 42.72 o 9 11 0 248.98 181.40 46.67 o 11 11 0 2310.98 2244.50 79.12 o 13 11 0 5643.22 6156.22 131.82 o 15 11 0 291.40 194.11 67.35 o 17 11 0 724.72 965.60 96.99 o 19 11 0 1714.26 1904.96 123.97 o 21 11 0 1599.96 1976.92 144.76 o 23 11 0 939.19 793.98 140.35 o 25 11 0 552.56 343.60 135.39 o 0 12 0 722.70 688.60 73.86 o 2 12 0 28185.02 27048.29 261.45 o 4 12 0 2085.14 1932.54 69.73 o 6 12 0 3623.45 3447.63 108.51 o 8 12 0 2762.76 3058.98 91.43 o 10 12 0 697.94 685.17 68.37 o 12 12 0 343.95 295.34 67.45 o 14 12 0 194.58 112.85 71.69 o 16 12 0 895.75 1072.71 104.82 o 18 12 0 7805.12 8812.09 221.88 o 20 12 0 132.09 16.62 103.47 o 22 12 0 603.16 469.79 127.11 o 24 12 0 0.94 -34.83 133.33 o 1 13 0 10.89 10.01 46.54 o 3 13 0 7120.79 6523.30 121.94 o 5 13 0 1110.89 809.09 60.25 o 7 13 0 12.99 20.49 51.78 o 9 13 0 5524.54 5180.58 123.92 o 11 13 0 596.91 458.85 72.04 o 13 13 0 245.26 197.62 74.02 o 15 13 0 63.85 -19.54 77.04 o 17 13 0 73.35 84.94 89.56 o 19 13 0 2043.49 2260.32 163.86 o 21 13 0 1495.68 1230.57 149.82 o 0 14 0 2920.01 2796.95 132.43 o 2 14 0 220.96 110.62 54.72 o 4 14 0 8538.29 8044.12 147.15 o 6 14 0 373.26 155.19 59.07 o 8 14 0 0.11 136.48 62.34 o 10 14 0 384.58 205.10 68.37 o 12 14 0 2799.22 2793.28 116.44 o 14 14 0 915.14 1025.40 105.77 o 16 14 0 585.02 584.00 103.04 o 18 14 0 187.63 441.51 119.09 o 20 14 0 22.57 -18.88 119.59 o 1 15 0 317.88 283.12 71.50 o 3 15 0 610.19 611.91 71.79 o 5 15 0 40.40 -32.93 63.17 o 7 15 0 353.81 290.08 74.60 o 9 15 0 2804.02 2905.71 117.93 o 11 15 0 22.62 55.13 79.56 o 13 15 0 81.24 -90.03 90.03 o 15 15 0 735.40 815.68 127.73 o 17 15 0 54.32 -13.55 110.33 o 0 16 0 1.97 -96.25 96.25 o 2 16 0 125.66 12.22 71.30 o 4 16 0 2072.20 1907.70 104.66 o 6 16 0 2627.38 2748.04 171.18 o 8 16 0 9.34 17.61 77.64 o 10 16 0 14.86 -83.16 83.16 o 12 16 0 371.58 367.26 104.41 o 14 16 0 3.52 27.11 106.17 o 16 16 0 96.01 -38.20 117.73 o 1 17 0 2907.11 2818.88 138.12 o 3 17 0 178.78 -81.41 91.06 o 5 17 0 2.57 123.85 99.37 o 7 17 0 2.58 -37.70 99.59 o 9 17 0 268.14 317.15 113.12 o 11 17 0 45.46 -93.97 106.48 o 13 17 0 73.30 -7.67 107.85 o 0 18 0 5431.54 6154.78 319.96 o 2 18 0 713.82 906.03 134.35 o 4 18 0 1252.68 1503.01 135.06 o 6 18 0 75.75 -36.20 106.41 o 8 18 0 1384.98 1485.73 157.07 o -31 1 1 96.81 -0.03 144.88 o -29 1 1 173.31 93.49 150.00 o -27 1 1 27.67 138.99 107.89 o -25 1 1 6841.01 6909.74 208.84 o -23 1 1 4922.45 4978.75 152.10 o -21 1 1 7058.21 6862.76 130.24 o -19 1 1 5108.93 4963.00 101.95 o -17 1 1 3028.60 2814.95 80.17 o -15 1 1 1.62 10.51 33.40 o -13 1 1 7553.96 8987.77 113.36 o -11 1 1 13701.52 11527.26 110.13 o -9 1 1 29083.71 28536.87 194.10 o -7 1 1 71370.10 63602.96 385.64 o -5 1 1 252.32 1004.69 28.56 o -3 1 1 26212.45 27627.13 170.91 o -1 1 1 98421.35 115747.42 1134.19 o 1 1 1 4097.19 2576.34 29.35 o 3 1 1 80042.21 93671.04 542.68 o 5 1 1 22609.90 20125.77 135.77 o 7 1 1 29.54 380.24 26.17 o 9 1 1 7422.29 6325.91 71.75 o 11 1 1 60532.08 57837.34 367.03 o 13 1 1 4439.25 4398.01 71.23 o 15 1 1 1037.49 1655.24 55.21 o 17 1 1 154.69 223.88 38.15 o 19 1 1 151.32 181.73 48.63 o 21 1 1 6260.05 6916.16 149.41 o 23 1 1 51.32 33.39 78.20 o 25 1 1 1.56 -17.51 94.53 o 27 1 1 144.56 84.35 114.61 o 29 1 1 23.35 47.53 124.97 o 31 1 1 79.36 -37.28 134.57 o -32 2 1 970.44 1097.17 213.99 o -30 2 1 138.20 -34.77 136.62 o -28 2 1 33.58 -107.97 107.97 o -26 2 1 116.95 214.02 101.84 o -24 2 1 524.17 454.97 92.70 o -22 2 1 871.57 928.94 78.11 o -20 2 1 5970.78 5747.29 112.96 o -18 2 1 1605.96 1685.73 62.86 o -16 2 1 3953.47 3430.91 77.59 o -14 2 1 7113.35 6089.64 88.75 o -12 2 1 12001.50 12262.77 119.26 o -10 2 1 4804.97 3202.61 58.94 o -8 2 1 6700.08 7412.69 79.30 o -6 2 1 590.77 1882.14 43.19 o -4 2 1 25034.26 21111.12 141.92 o -2 2 1 97003.07 87357.46 540.99 o 0 2 1 52620.43 47488.97 346.49 o 2 2 1 199.00 333.48 16.33 o 4 2 1 97868.75 101763.30 612.36 o 6 2 1 29540.72 29927.91 195.46 o 8 2 1 40014.26 32151.86 216.08 o 10 2 1 72777.22 73709.89 451.31 o 12 2 1 35121.01 36709.88 249.93 o 14 2 1 349.90 242.36 34.80 o 16 2 1 8718.22 9307.83 112.21 o 18 2 1 33222.59 33210.09 280.18 o 20 2 1 1416.52 1178.58 66.86 o 22 2 1 454.73 579.53 86.00 o 24 2 1 1185.84 1088.95 111.64 o 26 2 1 0.05 -76.14 96.82 o 28 2 1 1283.34 2149.59 174.02 o 30 2 1 2.04 41.60 142.98 o -31 3 1 115.74 128.94 150.96 o -29 3 1 110.19 188.81 135.87 o -27 3 1 17.40 -114.90 114.90 o -25 3 1 13.19 12.84 91.23 o -23 3 1 193.14 86.62 74.99 o -21 3 1 1635.17 1630.40 86.66 o -19 3 1 1646.22 1807.48 69.69 o -17 3 1 1304.24 1483.71 60.99 o -15 3 1 3608.92 3261.77 74.06 o -13 3 1 11920.44 12823.66 127.36 o -11 3 1 13781.72 12343.64 124.44 o -9 3 1 15196.39 16448.07 141.36 o -7 3 1 209.68 252.67 25.22 o -5 3 1 67844.52 61999.46 406.29 o -3 3 1 38004.57 34464.97 240.77 o -1 3 1 54497.26 50295.24 360.74 o 1 3 1 7653.88 6395.20 63.92 o 3 3 1 3497.61 3935.96 46.10 o 5 3 1 4063.97 3622.77 51.02 o 7 3 1 35223.75 35018.71 249.48 o 9 3 1 16799.53 18489.73 164.17 o 11 3 1 189.58 146.09 28.56 o 13 3 1 875.72 1070.69 43.38 o 15 3 1 0.69 -30.76 34.45 o 17 3 1 10057.45 10539.82 155.35 o 19 3 1 48.05 74.21 49.10 o 21 3 1 7991.98 7658.05 154.15 o 23 3 1 14.91 38.81 82.43 o 25 3 1 226.60 62.72 102.28 o 27 3 1 520.48 518.50 137.50 o 29 3 1 88.65 229.58 165.84 o 31 3 1 5.26 -5.26 153.33 o -30 4 1 1000.11 1197.53 168.66 o -28 4 1 519.86 831.12 152.10 o -26 4 1 0.59 0.23 110.12 o -24 4 1 2900.55 2592.09 131.21 o -22 4 1 971.10 642.17 96.11 o -20 4 1 5790.18 5835.12 120.11 o -18 4 1 6632.90 6392.30 114.28 o -16 4 1 3335.35 3949.96 87.17 o -14 4 1 570.86 514.70 37.45 o -12 4 1 1743.99 2047.00 53.22 o -10 4 1 285.68 370.54 35.24 o -8 4 1 15582.92 16787.65 137.96 o -6 4 1 54591.94 54236.06 357.44 o -4 4 1 22128.84 22507.40 162.85 o -2 4 1 5004.73 4223.67 50.06 o 0 4 1 66765.02 60684.05 434.88 o 2 4 1 14937.36 12593.89 108.50 o 4 4 1 70749.70 72672.10 486.98 o 6 4 1 31118.24 30775.71 213.70 o 8 4 1 29215.01 29184.46 208.59 o 10 4 1 4275.05 3962.01 71.39 o 12 4 1 293.06 197.74 35.25 o 14 4 1 6228.33 6175.84 99.16 o 16 4 1 8780.17 8262.15 112.71 o 18 4 1 8840.24 9828.88 168.24 o 20 4 1 15875.01 15998.18 220.00 o 22 4 1 359.60 197.83 79.05 o 24 4 1 630.98 712.74 118.86 o 26 4 1 166.85 -100.60 112.08 o 28 4 1 2096.39 2050.47 184.20 o 30 4 1 9.62 24.79 148.64 o -31 5 1 553.61 730.23 169.81 o -29 5 1 567.65 687.48 152.45 o -27 5 1 46.76 -117.05 117.05 o -25 5 1 266.45 -85.08 86.93 o -23 5 1 4805.86 4583.91 156.60 o -21 5 1 1652.53 1490.47 94.54 o -19 5 1 65222.94 64053.76 535.02 o -17 5 1 9055.35 8857.75 124.84 o -15 5 1 17030.72 16199.72 162.83 o -13 5 1 7521.11 7829.45 103.63 o -11 5 1 466.66 362.48 35.08 o -9 5 1 16356.70 18188.61 157.49 o -7 5 1 4148.12 4868.93 65.64 o -5 5 1 13.04 -20.66 20.66 o -3 5 1 28686.76 25300.58 194.69 o -1 5 1 1869.53 1125.75 45.47 o 1 5 1 0.45 22.73 22.77 o 3 5 1 798.47 985.24 35.34 o 5 5 1 4558.30 5537.97 66.65 o 7 5 1 112.44 455.60 28.46 o 9 5 1 36991.12 35812.26 248.13 o 11 5 1 284.21 415.50 35.96 o 13 5 1 9005.86 9298.12 114.09 o 15 5 1 5395.12 5784.90 97.10 o 17 5 1 31.89 -44.65 44.65 o 19 5 1 5954.00 6121.02 135.85 o 21 5 1 3635.75 3661.78 138.64 o 23 5 1 0.77 14.85 84.38 o 25 5 1 151.67 139.07 104.18 o 27 5 1 1287.98 1107.27 147.62 o 29 5 1 176.56 100.28 128.51 o -30 6 1 53.02 19.59 135.51 o -28 6 1 85.91 78.37 121.56 o -26 6 1 15.84 132.20 104.23 o -24 6 1 80.69 -20.06 87.08 o -22 6 1 959.51 950.18 97.54 o -20 6 1 1151.87 1349.68 88.80 o -18 6 1 1236.68 1246.52 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