#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210651.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_2210651_Fobs loop_ _publ_author_name 'Jacobs, Tia' 'Lloyd, Gareth O.' 'Bredenkamp, Martin W.' _publ_section_title ; Dianin's compound trichloroacetonitrile clathrate ; _journal_coeditor_code HG2106 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4400 _journal_page_last o4402 _journal_volume 62 _journal_year 2006 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 26.8141 _cell_length_b 26.8141 _cell_length_c 10.8765 _exptl_crystal_F_000 2802.00 _reflns_d_resolution_high 0.7509 _[local]_cod_data_source_file hg2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xm in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 637.82 373.58 106.00 o 0 3 0 33645.82 35424.37 365.44 o -2 4 0 49197.46 53898.71 462.36 o -4 5 0 3648.47 3464.75 46.32 o -1 5 0 14116.96 13713.09 156.02 o -3 6 0 97266.05 107717.02 991.46 o 0 6 0 24088.17 24665.63 201.20 o -5 7 0 36501.55 42764.18 387.49 o -2 7 0 24354.71 27848.52 257.50 o -7 8 0 247.60 153.77 14.35 o -4 8 0 2769.28 2069.83 46.86 o -1 8 0 15646.96 15402.15 176.53 o -6 9 0 2504.21 2147.13 51.49 o -3 9 0 4561.59 5752.96 101.03 o 0 9 0 1276.91 1099.93 30.01 o -8 10 0 8077.21 8829.85 109.17 o -2 10 0 1388.48 1091.32 33.85 o -10 11 0 7759.80 9242.87 166.08 o -7 11 0 43746.42 50337.38 440.03 o -4 11 0 13101.81 14735.03 114.98 o -1 11 0 22264.17 24758.28 249.55 o -9 12 0 1334.62 1502.30 41.53 o -6 12 0 5633.28 6061.01 92.09 o -3 12 0 741.36 571.68 28.74 o 0 12 0 307.60 374.01 23.51 o -11 13 0 11260.82 14683.11 222.81 o -8 13 0 7475.92 8612.38 114.56 o -5 13 0 14099.30 16198.88 257.53 o -2 13 0 1115.52 1315.68 41.13 o -13 14 0 58.01 53.97 17.90 o -10 14 0 2225.63 2559.28 52.22 o -7 14 0 1693.98 1657.49 59.87 o -4 14 0 6425.18 6659.65 86.00 o -1 14 0 9392.37 10282.67 112.41 o -12 15 0 2662.40 2194.72 55.06 o -6 15 0 2313.70 2152.55 64.02 o -3 15 0 2134.01 2005.89 52.45 o 0 15 0 52.02 28.06 18.29 o -14 16 0 74.14 143.02 27.21 o -11 16 0 3873.62 3376.14 82.55 o -8 16 0 0.04 -10.25 17.04 o -5 16 0 7061.01 6491.29 116.57 o -2 16 0 13542.64 13649.70 138.42 o -16 17 0 2178.27 1971.96 68.27 o -13 17 0 25.89 -0.09 20.06 o -10 17 0 151.58 67.40 23.40 o -7 17 0 5.45 13.19 19.75 o -4 17 0 2474.12 3023.69 74.15 o -1 17 0 17173.34 17535.43 200.49 o -15 18 0 652.87 559.65 44.66 o -12 18 0 4666.89 4324.77 99.27 o -9 18 0 20034.90 20862.27 245.29 o -6 18 0 7262.86 6597.40 138.08 o -3 18 0 19519.12 20715.63 436.60 o 0 18 0 6893.71 6612.73 139.97 o -17 19 0 43.80 65.40 29.19 o -14 19 0 4362.54 3841.71 108.33 o -11 19 0 7937.37 7462.24 131.45 o -8 19 0 5460.49 5752.58 115.03 o -5 19 0 1356.60 1096.23 59.54 o -2 19 0 3438.76 3261.99 128.25 o -19 20 0 618.28 549.47 55.18 o -16 20 0 176.00 234.74 36.00 o -13 20 0 4279.83 4280.88 112.37 o -10 20 0 680.12 615.61 48.99 o -7 20 0 10895.46 10604.67 152.87 o -4 20 0 2024.86 2306.55 81.21 o -1 20 0 940.96 802.78 71.61 o -18 21 0 49.63 39.88 29.28 o -15 21 0 52.60 53.30 27.59 o -12 21 0 142.48 131.81 32.70 o -9 21 0 129.82 162.83 33.38 o -6 21 0 11689.73 11739.29 191.07 o -3 21 0 39.53 53.76 34.01 o 0 21 0 6308.81 6026.19 168.24 o -20 22 0 237.79 176.88 44.32 o -17 22 0 60.28 -11.14 24.90 o -14 22 0 7791.18 7129.35 140.74 o -11 22 0 649.70 560.91 50.97 o -8 22 0 4015.40 4109.12 111.16 o -5 22 0 18.12 17.99 29.04 o -2 22 0 464.51 578.87 67.74 o -22 23 0 77.60 53.39 38.63 o -19 23 0 0.97 -1.31 28.36 o -16 23 0 771.71 703.19 57.69 o -13 23 0 11202.73 11272.34 179.66 o -10 23 0 188.91 224.26 38.78 o -7 23 0 1507.12 1406.99 74.54 o -4 23 0 205.15 230.79 50.56 o -1 23 0 17.70 8.97 35.62 o -21 24 0 1634.88 1504.89 99.36 o -18 24 0 761.45 528.27 59.86 o -15 24 0 4122.11 3558.69 107.55 o -12 24 0 2258.37 2448.81 90.00 o -9 24 0 2314.70 2281.60 90.26 o -6 24 0 3445.73 3178.35 116.44 o -3 24 0 1535.58 1315.46 95.88 o 0 24 0 910.55 835.96 83.61 o -23 25 0 126.51 106.18 43.36 o -20 25 0 2161.95 1858.83 94.61 o -17 25 0 60.99 45.64 33.27 o -14 25 0 87.41 133.67 36.11 o -11 25 0 605.63 514.60 66.61 o -8 25 0 1576.83 1689.52 93.10 o -5 25 0 111.20 140.69 46.52 o -2 25 0 2651.30 2633.28 127.27 o -25 26 0 4715.57 4437.56 166.01 o -22 26 0 638.90 626.08 76.22 o -19 26 0 4976.93 4496.24 139.96 o -16 26 0 8394.45 8417.04 169.03 o -13 26 0 1738.65 1670.04 92.31 o -10 26 0 2241.20 2086.58 90.91 o -7 26 0 1961.94 1845.55 99.91 o -4 26 0 689.54 580.55 76.44 o -1 26 0 467.77 380.98 67.71 o -24 27 0 1348.05 1321.87 105.57 o -21 27 0 2256.74 2408.76 122.76 o -18 27 0 871.37 995.19 80.12 o -15 27 0 10319.46 10051.77 222.70 o -12 27 0 4522.09 4197.79 127.84 o -9 27 0 242.64 238.35 50.79 o -6 27 0 64.81 76.05 44.73 o -3 27 0 1142.17 1152.72 101.55 o 0 27 0 477.00 438.86 73.53 o -26 28 0 2237.08 2184.77 132.15 o -23 28 0 10925.76 11139.38 257.84 o -20 28 0 612.43 650.21 72.75 o -17 28 0 4689.49 4729.79 147.70 o -14 28 0 236.85 263.56 53.27 o -11 28 0 659.71 777.89 77.85 o -8 28 0 1103.10 980.00 85.64 o -5 28 0 1735.51 1586.32 113.41 o -2 28 0 360.83 255.26 64.43 o -28 29 0 3.50 -12.66 44.00 o -25 29 0 265.53 388.04 72.24 o -22 29 0 5033.16 5347.61 182.48 o -19 29 0 160.36 212.25 51.42 o -16 29 0 3687.76 3548.32 133.12 o -13 29 0 1421.78 1317.41 86.58 o -10 29 0 239.78 231.12 53.67 o -7 29 0 283.54 232.48 61.19 o -4 29 0 315.37 348.33 71.11 o -1 29 0 4.96 16.55 46.77 o -27 30 0 121.01 150.93 58.08 o -24 30 0 49.16 72.29 49.08 o -21 30 0 1131.15 1228.79 94.54 o -18 30 0 1812.67 1741.40 116.80 o -15 30 0 2.55 11.24 43.09 o -12 30 0 462.22 420.24 66.16 o -9 30 0 8.86 -23.16 43.41 o -6 30 0 695.38 587.55 95.99 o -3 30 0 2870.70 2838.00 170.67 o -29 31 0 4396.56 4236.02 405.01 o -26 31 0 334.04 418.30 84.05 o -23 31 0 80.79 173.36 63.85 o -20 31 0 4878.58 5340.10 210.80 o -17 31 0 945.91 930.60 107.58 o -14 31 0 1095.44 1278.98 111.00 o -11 31 0 16.51 -8.82 45.45 o -8 31 0 219.84 148.05 69.14 o -5 31 0 1179.73 1194.30 131.52 o -2 31 0 272.67 534.98 199.48 o -28 32 0 763.76 747.25 151.94 o -25 32 0 3716.89 4540.80 206.91 o -22 32 0 362.27 372.39 94.82 o -19 32 0 1088.24 938.44 129.79 o -16 32 0 1441.71 1405.99 116.65 o -13 32 0 630.24 689.27 93.12 o -10 32 0 70.89 60.37 61.42 o -7 32 0 74.63 153.95 71.39 o -4 32 0 14.85 -28.71 113.34 o -27 33 0 12.25 -37.61 70.81 o -24 33 0 122.97 294.00 77.35 o -21 33 0 357.09 395.06 83.99 o -18 33 0 4113.29 4050.96 222.36 o -15 33 0 22.88 17.11 50.98 o -12 33 0 227.21 281.99 71.14 o -9 33 0 779.41 762.83 113.32 o -6 33 0 131.22 278.07 172.28 o -26 34 0 3725.02 4431.75 294.47 o -23 34 0 534.07 769.55 158.35 o -20 34 0 509.22 523.63 95.52 o -17 34 0 147.12 182.04 72.65 o -14 34 0 1695.57 1765.90 134.84 o -11 34 0 4433.25 4938.82 340.79 o -8 34 0 73.04 210.06 164.73 o -22 35 0 1102.41 1311.76 273.54 o -19 35 0 6.84 29.46 85.42 o -13 35 0 149.86 98.23 143.57 o -1 1 1 4914.85 4497.88 74.38 o -3 2 1 5124.54 6090.87 58.57 o 0 2 1 2511.44 3208.08 50.82 o -5 3 1 99639.75 103110.88 1058.14 o -2 3 1 28796.30 31725.69 171.09 o 1 3 1 299.69 177.57 14.36 o -7 4 1 17311.56 20862.09 227.84 o -4 4 1 11784.12 12651.82 90.75 o -1 4 1 171607.58 181945.30 2700.34 o 2 4 1 144220.33 148500.80 1714.45 o -9 5 1 87313.13 91912.34 670.81 o -6 5 1 8508.24 9021.89 94.82 o -3 5 1 61871.96 65891.27 805.72 o 0 5 1 6963.80 8662.77 101.99 o 3 5 1 14758.86 17921.61 202.54 o -11 6 1 3474.67 4019.52 61.10 o -8 6 1 22045.17 24271.21 232.64 o -5 6 1 4681.79 4120.42 56.28 o -2 6 1 10132.75 10409.12 104.44 o 1 6 1 159.25 87.09 18.77 o 4 6 1 27.97 49.62 13.72 o -13 7 1 4843.71 6298.52 94.21 o -10 7 1 1813.06 1808.29 43.97 o -7 7 1 2095.09 1373.85 35.23 o -4 7 1 211.29 288.95 18.62 o -1 7 1 31261.37 32370.06 375.34 o 2 7 1 294.02 492.54 24.10 o 5 7 1 6014.37 5257.38 86.96 o -15 8 1 4572.93 4480.09 69.61 o -12 8 1 1316.54 1464.88 40.70 o -9 8 1 10.83 15.61 13.49 o -6 8 1 3909.05 3504.55 52.25 o -3 8 1 23565.15 24824.19 313.00 o 0 8 1 42501.59 46524.14 537.04 o 3 8 1 2358.93 2795.53 54.79 o 6 8 1 5178.36 5187.19 93.63 o -17 9 1 1987.29 2061.64 67.52 o -14 9 1 2137.19 1505.59 47.83 o -11 9 1 345.71 501.64 26.83 o -8 9 1 4945.27 4389.86 66.19 o -5 9 1 15144.06 13446.97 185.29 o -2 9 1 48430.38 53799.82 793.15 o 1 9 1 8515.42 8569.22 93.53 o 4 9 1 2898.14 2157.64 52.04 o 7 9 1 3245.46 3370.35 87.93 o -19 10 1 6864.74 6351.85 120.82 o -16 10 1 19270.02 20214.38 210.65 o -13 10 1 2561.37 2877.83 57.48 o -10 10 1 856.04 621.70 29.97 o -7 10 1 3064.76 2415.59 46.83 o -4 10 1 16653.33 18845.75 264.73 o -1 10 1 14999.27 17273.65 293.38 o 2 10 1 13924.31 14839.56 267.60 o 5 10 1 4544.71 5749.83 106.16 o 8 10 1 51.74 40.73 22.77 o -21 11 1 1834.60 1568.47 68.95 o -18 11 1 2978.83 2801.28 85.73 o -15 11 1 4720.23 4190.23 79.73 o -12 11 1 8093.96 8994.78 130.45 o -6 11 1 41590.12 42556.32 457.67 o -3 11 1 28116.23 33036.32 584.71 o 0 11 1 15661.34 16133.36 239.97 o 3 11 1 43817.19 51230.64 756.71 o 6 11 1 2042.54 2103.37 68.96 o 9 11 1 4649.84 4372.55 105.03 o -23 12 1 2.53 -12.50 22.97 o -20 12 1 1147.11 903.62 52.55 o -17 12 1 10574.46 10550.47 142.83 o -14 12 1 317.53 356.66 27.01 o -11 12 1 682.22 806.71 37.28 o -8 12 1 12733.35 12924.47 121.28 o -5 12 1 36.18 40.85 18.00 o -2 12 1 1203.62 1702.89 46.85 o 1 12 1 13713.23 14525.42 216.64 o 4 12 1 12.73 14.58 17.07 o 7 12 1 8549.92 8067.15 184.91 o 10 12 1 3904.17 3611.26 111.18 o -25 13 1 9335.73 9128.89 205.78 o -22 13 1 375.24 397.95 41.74 o -19 13 1 1618.87 1555.51 69.80 o -16 13 1 2369.38 2578.12 61.33 o -13 13 1 5826.84 6939.08 94.53 o -10 13 1 48798.01 53594.08 666.01 o -7 13 1 831.00 635.98 30.08 o -4 13 1 30731.16 34432.40 444.31 o -1 13 1 12881.69 17173.29 257.60 o 2 13 1 92.03 75.46 20.17 o 5 13 1 954.31 833.33 50.87 o 8 13 1 2962.69 2886.49 89.55 o 11 13 1 2392.37 2311.57 87.65 o -27 14 1 4459.15 4520.91 148.80 o -24 14 1 21194.72 20748.11 359.94 o -21 14 1 14964.00 14491.57 207.73 o -18 14 1 690.79 715.60 44.57 o -15 14 1 1253.40 823.29 41.31 o -12 14 1 1907.84 1632.67 47.79 o -9 14 1 1662.24 1728.08 57.81 o -6 14 1 769.57 1130.56 48.00 o -3 14 1 2798.43 3170.62 78.54 o 0 14 1 6864.07 8095.35 175.99 o 3 14 1 2684.21 3295.37 94.09 o 6 14 1 32.28 32.50 23.44 o 9 14 1 2588.33 2654.30 91.73 o 12 14 1 1901.83 1918.03 86.67 o -29 15 1 601.52 661.96 74.71 o -26 15 1 1769.16 1890.67 88.79 o -23 15 1 6712.45 6991.88 146.11 o -20 15 1 239.09 340.93 42.19 o -17 15 1 11932.04 12591.16 287.83 o -14 15 1 2918.02 3005.61 86.76 o -11 15 1 21745.52 23683.70 327.67 o -8 15 1 3940.05 3889.70 64.55 o -5 15 1 13682.35 13776.17 153.66 o -2 15 1 6463.91 6341.65 110.67 o 1 15 1 82.08 76.36 23.89 o 4 15 1 5649.08 5299.11 113.21 o 7 15 1 861.82 727.43 55.89 o 10 15 1 748.06 772.16 62.59 o 13 15 1 9924.52 10084.20 234.68 o -31 16 1 632.74 749.74 92.18 o -28 16 1 5258.58 5197.92 175.27 o -25 16 1 11183.53 10920.40 190.20 o -22 16 1 4967.92 4657.31 118.55 o -19 16 1 3675.43 3563.60 137.89 o -16 16 1 1018.47 1362.21 65.41 o -13 16 1 17864.78 18099.91 257.54 o -10 16 1 1923.15 1851.62 64.20 o -7 16 1 879.88 1124.90 51.53 o -4 16 1 2399.56 2424.98 72.93 o -1 16 1 722.85 784.71 57.95 o 2 16 1 10836.16 11332.68 260.88 o 5 16 1 56.64 59.43 27.56 o 8 16 1 3637.21 3757.22 114.86 o 11 16 1 65.45 84.92 35.39 o 14 16 1 390.33 317.13 74.22 o -33 17 1 723.44 675.86 121.76 o -30 17 1 244.79 234.82 61.38 o -27 17 1 26.90 -8.51 38.73 o -24 17 1 286.66 265.97 48.80 o -21 17 1 5346.80 5307.19 150.80 o -18 17 1 200.67 85.08 29.68 o -15 17 1 17.73 31.62 24.59 o -12 17 1 423.85 298.82 34.85 o -9 17 1 5986.37 5867.54 110.52 o -6 17 1 7162.64 7691.33 123.87 o -3 17 1 151.80 87.59 26.21 o 0 17 1 771.16 918.78 67.31 o 3 17 1 1883.33 1670.08 87.20 o 6 17 1 7930.38 7284.41 162.76 o 9 17 1 7608.54 7445.37 189.91 o 12 17 1 10810.85 11191.15 448.15 o 15 17 1 888.89 977.63 114.18 o -32 18 1 1470.25 1592.11 123.05 o -29 18 1 2418.48 2329.67 128.45 o -26 18 1 867.65 720.15 71.65 o -23 18 1 23.67 48.39 35.06 o -20 18 1 2819.68 2726.14 109.84 o -17 18 1 3979.25 3418.97 102.36 o -14 18 1 7836.85 8102.41 149.37 o -11 18 1 155.73 139.89 28.49 o -8 18 1 7584.55 7609.81 128.55 o -5 18 1 963.14 1055.69 56.99 o -2 18 1 144.94 190.09 32.75 o 1 18 1 34.92 12.29 29.85 o 4 18 1 322.80 269.25 50.53 o 7 18 1 2318.26 2156.49 98.24 o 10 18 1 260.66 269.65 57.75 o 13 18 1 59.23 55.55 60.90 o 16 18 1 476.22 460.62 109.89 o -34 19 1 2830.59 2867.83 174.83 o -31 19 1 9747.06 9996.27 259.71 o -28 19 1 503.20 539.65 78.21 o -25 19 1 1077.37 977.84 86.72 o -22 19 1 4293.93 4066.86 138.73 o -19 19 1 6452.89 6479.93 163.53 o -16 19 1 32.08 47.33 27.40 o -13 19 1 1707.69 1132.30 59.44 o -10 19 1 205.74 136.39 30.50 o -7 19 1 1276.64 1323.20 68.55 o -4 19 1 504.61 495.36 46.43 o -1 19 1 2790.47 2793.52 109.00 o 2 19 1 255.95 190.26 45.70 o 5 19 1 114.53 90.01 41.12 o 8 19 1 695.99 518.89 71.22 o 11 19 1 4110.70 4197.42 217.53 o 14 19 1 632.76 801.84 153.56 o -33 20 1 2032.49 2129.74 142.77 o -30 20 1 654.04 763.86 91.90 o -27 20 1 323.10 314.87 71.97 o -24 20 1 0.60 20.39 35.05 o -21 20 1 9243.57 8967.39 200.77 o -18 20 1 140.86 220.51 40.80 o -15 20 1 5377.08 4559.82 120.44 o -12 20 1 1559.76 1655.89 69.59 o -9 20 1 1664.68 1648.89 68.52 o -6 20 1 700.07 675.08 52.10 o -3 20 1 1261.87 1282.54 74.27 o 0 20 1 329.83 436.69 59.04 o 3 20 1 148.32 144.71 45.03 o 6 20 1 4615.32 3933.10 147.08 o 9 20 1 1890.34 2004.23 133.92 o 12 20 1 2658.77 2451.06 199.87 o -35 21 1 555.76 439.77 199.48 o -32 21 1 234.75 187.18 64.81 o -29 21 1 705.47 637.64 95.94 o -26 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