#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:16 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/89/2238979.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2238979 _cell_angle_alpha 90.000 _cell_angle_beta 97.850 _cell_angle_gamma 90.000 _cell_length_a 19.6865 _cell_length_b 6.3064 _cell_length_c 20.6105 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file jj2181Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TGC47 in C2/n (Superflip, yellow plate)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.31 _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+1/2, y+1/2, z' '-x+1/2, y+1, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y, 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 25318.57 22553.49 311.72 o 4 0 0 3638.67 3029.12 47.67 o 6 0 0 1284.81 1406.05 40.64 o 8 0 0 2921.63 3371.72 64.91 o 10 0 0 12328.42 12814.65 181.99 o 12 0 0 763.28 802.60 45.94 o 14 0 0 3601.66 3629.36 103.78 o 16 0 0 1181.71 1289.02 74.74 o 18 0 0 737.19 554.21 109.53 o 20 0 0 846.78 836.96 99.81 o 22 0 0 8.08 28.93 120.38 o 1 1 0 0.12 -0.02 10.83 o 3 1 0 642.19 641.50 16.17 o 5 1 0 230.48 256.01 16.84 o 7 1 0 340.40 320.06 17.87 o 9 1 0 5918.28 6068.94 69.87 o 11 1 0 669.22 708.94 29.12 o 13 1 0 137.87 130.20 29.38 o 15 1 0 162.78 147.65 35.80 o 17 1 0 799.25 765.83 55.28 o 19 1 0 692.07 697.62 82.72 o 21 1 0 194.09 30.16 84.89 o 23 1 0 9.11 -117.80 117.80 o 0 2 0 665.49 638.82 31.49 o 2 2 0 5069.82 4896.28 51.81 o 4 2 0 5309.34 5161.12 53.16 o 6 2 0 55.00 36.05 21.80 o 8 2 0 5032.84 5149.91 66.65 o 10 2 0 225.18 276.93 25.70 o 12 2 0 1618.86 1556.93 56.24 o 14 2 0 2308.43 2378.42 74.05 o 16 2 0 69.88 42.64 38.35 o 18 2 0 1626.27 1704.00 90.07 o 20 2 0 98.38 155.72 86.77 o 22 2 0 80.87 24.74 88.29 o 1 3 0 16.20 16.08 21.44 o 3 3 0 3040.39 3189.19 54.53 o 5 3 0 1422.05 1490.31 37.14 o 7 3 0 1204.79 1163.43 32.44 o 9 3 0 604.72 664.33 30.22 o 11 3 0 6.52 -26.14 48.48 o 13 3 0 2870.25 2854.77 88.44 o 15 3 0 705.27 713.61 70.54 o 17 3 0 425.51 389.09 74.05 o 19 3 0 470.03 402.06 91.14 o 21 3 0 161.07 183.93 142.60 o 0 4 0 1558.18 1434.28 53.49 o 2 4 0 1475.81 1529.48 42.28 o 4 4 0 578.96 592.53 27.82 o 6 4 0 219.16 277.35 27.24 o 8 4 0 1916.03 1943.83 69.37 o 10 4 0 734.15 876.40 81.68 o 12 4 0 515.27 534.76 58.80 o 14 4 0 590.46 487.24 62.37 o 16 4 0 953.71 850.51 96.31 o 18 4 0 299.04 210.41 144.92 o 1 5 0 1984.32 1963.12 96.05 o 3 5 0 2.63 -52.94 52.94 o 5 5 0 164.16 84.54 49.37 o 7 5 0 8.06 -1.92 51.73 o 9 5 0 79.80 -19.09 58.44 o 11 5 0 178.66 218.78 61.72 o 13 5 0 36.61 64.43 94.46 o 15 5 0 274.07 282.08 85.98 o 17 5 0 7.39 96.50 169.98 o 0 6 0 55.09 -44.95 84.73 o 2 6 0 83.58 93.09 71.82 o 4 6 0 62.71 29.92 97.65 o 6 6 0 68.10 12.86 64.18 o 8 6 0 521.34 557.89 67.53 o 10 6 0 621.34 843.65 78.41 o 12 6 0 588.30 491.76 92.24 o 14 6 0 4.34 59.42 130.20 o 1 7 0 107.44 104.37 97.65 o 5 7 0 267.78 345.13 130.20 o 7 7 0 293.27 404.03 135.88 o -23 1 1 2.44 -115.22 115.22 o -21 1 1 69.93 36.26 81.08 o -19 1 1 48.48 -32.19 76.07 o -17 1 1 328.42 248.39 42.63 o -15 1 1 626.17 644.26 41.03 o -13 1 1 268.79 261.81 28.38 o -11 1 1 30.49 22.54 24.09 o -9 1 1 4277.15 4449.67 58.78 o -7 1 1 261.02 303.83 19.23 o -5 1 1 3458.05 3192.68 46.45 o -3 1 1 5050.96 4948.11 52.18 o -1 1 1 9661.21 8687.74 96.57 o 1 1 1 240.37 225.31 12.98 o 3 1 1 11959.09 11302.05 92.66 o 5 1 1 1258.31 1215.34 27.47 o 7 1 1 2201.71 2189.27 39.32 o 9 1 1 79.91 98.33 25.53 o 11 1 1 5.31 14.94 24.48 o 13 1 1 442.87 534.41 37.83 o 15 1 1 5148.93 5266.75 92.94 o 17 1 1 3251.33 3099.47 89.06 o 19 1 1 542.51 556.28 73.48 o 21 1 1 158.51 186.98 160.68 o -22 2 1 38.28 191.68 99.72 o -20 2 1 22.06 41.76 82.20 o -18 2 1 167.85 126.77 64.61 o -16 2 1 1858.24 1750.55 73.21 o -14 2 1 540.00 528.16 44.95 o -12 2 1 10.17 19.33 26.48 o -10 2 1 5.15 10.13 24.25 o -8 2 1 286.87 380.21 24.62 o -6 2 1 5933.17 6257.69 68.74 o -4 2 1 1363.50 1308.93 30.05 o -2 2 1 2601.89 2339.14 34.88 o 0 2 1 286.93 270.48 15.38 o 2 2 1 909.90 865.10 21.46 o 4 2 1 1585.29 1502.97 30.99 o 6 2 1 254.49 252.21 24.05 o 8 2 1 2829.56 3004.38 53.00 o 10 2 1 1093.68 1137.60 34.98 o 12 2 1 43.76 11.53 29.52 o 14 2 1 95.74 101.19 37.72 o 16 2 1 1278.56 1330.19 75.66 o 18 2 1 49.78 -10.23 54.09 o 20 2 1 107.90 176.05 88.39 o 22 2 1 1.55 -86.08 86.08 o -21 3 1 128.45 282.61 142.60 o -19 3 1 37.23 -67.72 78.18 o -17 3 1 37.47 42.79 62.72 o -15 3 1 265.83 148.80 69.13 o -13 3 1 1511.28 1392.56 64.13 o -11 3 1 490.81 461.34 35.82 o -9 3 1 107.58 169.23 25.63 o -7 3 1 52.52 41.50 23.67 o -5 3 1 2704.85 2756.17 61.22 o -3 3 1 291.87 318.61 25.37 o -1 3 1 1.65 -11.26 21.36 o 1 3 1 3761.14 3586.73 49.29 o 3 3 1 2767.20 2871.25 53.59 o 5 3 1 2330.12 2553.54 47.73 o 7 3 1 2249.67 2155.78 46.47 o 9 3 1 938.79 984.10 33.84 o 11 3 1 190.19 200.01 34.58 o 13 3 1 125.17 109.76 42.67 o 15 3 1 1108.78 1128.88 77.28 o 17 3 1 21.29 -3.86 63.11 o 19 3 1 41.11 -29.45 95.07 o 21 3 1 0.41 116.77 140.53 o -18 4 1 318.22 447.97 85.15 o -16 4 1 902.02 818.30 81.24 o -14 4 1 720.86 614.33 63.36 o -12 4 1 3.47 16.85 49.45 o -10 4 1 240.84 339.35 47.73 o -8 4 1 40.72 123.45 40.64 o -6 4 1 9.51 0.56 24.53 o -4 4 1 38.12 29.53 21.55 o -2 4 1 1.70 -20.64 20.64 o 0 4 1 265.08 321.61 24.49 o 2 4 1 28.48 36.86 22.73 o 4 4 1 2649.95 2609.84 51.95 o 6 4 1 185.94 203.68 26.18 o 8 4 1 12.74 28.47 37.06 o 10 4 1 678.97 632.72 61.00 o 12 4 1 67.31 -7.79 49.78 o 14 4 1 1647.53 1541.24 84.88 o 16 4 1 70.75 -65.49 65.49 o 18 4 1 180.68 77.40 69.26 o -17 5 1 14.71 -130.72 130.72 o -15 5 1 55.68 41.09 63.34 o -13 5 1 64.59 7.52 60.27 o -11 5 1 53.59 -14.69 83.11 o -9 5 1 3.19 4.83 54.30 o -7 5 1 89.18 115.66 52.35 o -5 5 1 872.37 815.74 191.94 o -3 5 1 304.86 171.79 60.30 o -1 5 1 565.71 554.38 51.71 o 1 5 1 241.36 233.39 88.35 o 3 5 1 383.50 351.08 61.73 o 5 5 1 980.97 1068.02 65.30 o 7 5 1 93.77 68.15 52.35 o 9 5 1 553.78 571.69 67.99 o 11 5 1 481.88 366.22 67.92 o 13 5 1 1162.84 1151.30 80.87 o 15 5 1 351.28 380.68 70.98 o 17 5 1 13.23 16.93 90.38 o -14 6 1 33.61 -43.89 96.28 o -12 6 1 18.63 -42.42 80.39 o -10 6 1 8.86 50.95 60.69 o -8 6 1 155.99 271.78 69.99 o -6 6 1 107.11 67.41 72.40 o -4 6 1 2869.83 2894.56 122.92 o -2 6 1 252.25 89.58 90.42 o 0 6 1 765.54 746.05 76.29 o 2 6 1 2730.79 2667.00 164.81 o 4 6 1 600.80 659.27 82.54 o 6 6 1 4.94 -30.07 55.06 o 8 6 1 132.64 144.15 64.28 o 10 6 1 133.59 125.53 67.41 o 12 6 1 48.46 80.57 83.77 o -7 7 1 265.70 375.10 135.88 o -5 7 1 422.68 440.20 132.27 o -3 7 1 50.69 -96.62 96.62 o -1 7 1 208.83 357.01 106.95 o 1 7 1 42.78 77.50 101.27 o 5 7 1 754.60 640.14 134.85 o 7 7 1 788.77 822.01 144.15 o -22 0 2 1183.77 1049.34 148.80 o -20 0 2 2115.14 1873.93 164.30 o -18 0 2 72.98 81.02 85.25 o -16 0 2 1055.75 1199.16 113.86 o -14 0 2 5.02 9.68 46.49 o -12 0 2 2982.86 3205.20 74.80 o -10 0 2 4685.72 4583.84 93.52 o -8 0 2 1982.12 1814.72 49.01 o -6 0 2 99.85 113.37 20.01 o -4 0 2 27581.50 25248.82 274.40 o -2 0 2 7622.42 6856.31 100.45 o 0 0 2 11093.76 10838.52 326.27 o 2 0 2 11689.15 10967.82 122.97 o 4 0 2 2.87 -19.05 19.05 o 6 0 2 513.64 595.18 29.30 o 8 0 2 3157.03 3394.60 118.33 o 10 0 2 1232.81 1532.06 51.41 o 12 0 2 1649.67 1823.46 126.61 o 14 0 2 1247.78 1187.57 63.90 o 16 0 2 340.15 179.36 52.49 o 18 0 2 641.18 690.20 114.96 o 20 0 2 42.24 49.08 90.42 o -21 1 2 90.93 153.40 95.32 o -19 1 2 482.75 602.13 72.25 o -17 1 2 123.83 100.52 58.65 o -15 1 2 114.39 98.15 36.51 o -13 1 2 2764.55 2748.36 58.22 o -11 1 2 130.35 237.59 26.29 o -9 1 2 1410.74 1618.70 39.73 o -7 1 2 1691.39 1639.96 32.95 o -5 1 2 1370.36 1276.63 27.04 o -3 1 2 10889.80 10296.01 88.82 o -1 1 2 2002.63 1906.17 20.44 o 1 1 2 3741.23 3368.93 37.75 o 3 1 2 15747.31 14914.68 119.32 o 5 1 2 195.79 204.90 16.20 o 7 1 2 2224.02 2186.47 38.29 o 9 1 2 1083.27 1223.06 33.34 o 11 1 2 0.41 -24.36 24.36 o 13 1 2 1031.86 989.73 58.00 o 15 1 2 2381.61 2387.35 67.99 o 17 1 2 486.63 458.66 52.26 o 19 1 2 6.12 -10.81 74.52 o 21 1 2 92.40 75.78 86.73 o -20 2 2 42.01 142.71 83.63 o -18 2 2 1280.14 1159.68 96.15 o -16 2 2 229.15 245.25 48.49 o -14 2 2 1014.15 1028.61 49.99 o -12 2 2 26.05 29.73 26.10 o -10 2 2 711.40 665.05 30.64 o -8 2 2 104.66 112.31 22.16 o -6 2 2 569.52 560.96 25.95 o -4 2 2 11541.83 11382.38 108.86 o -2 2 2 5718.61 5384.11 60.12 o 0 2 2 485.49 449.37 17.37 o 2 2 2 25.09 27.35 16.90 o 4 2 2 2136.93 2252.42 36.63 o 6 2 2 567.13 659.20 27.49 o 8 2 2 719.86 757.20 31.03 o 10 2 2 988.78 905.74 31.76 o 12 2 2 1666.51 1821.63 64.21 o 14 2 2 1024.91 1073.87 49.01 o 16 2 2 160.74 138.37 47.70 o 18 2 2 1292.42 1344.87 92.06 o 20 2 2 81.88 -13.08 84.60 o 22 2 2 19.23 44.41 83.18 o -21 3 2 0.66 82.15 135.88 o -19 3 2 99.77 76.71 79.57 o -17 3 2 351.72 464.27 162.75 o -15 3 2 83.25 85.30 50.83 o -13 3 2 1855.37 2032.00 94.56 o -11 3 2 353.55 333.27 71.77 o -9 3 2 184.29 160.48 26.30 o -7 3 2 781.19 707.09 30.00 o -5 3 2 280.18 259.09 24.78 o -3 3 2 517.59 568.33 25.52 o -1 3 2 921.43 932.97 31.05 o 1 3 2 2387.96 2242.82 47.97 o 3 3 2 497.58 549.76 27.41 o 5 3 2 5646.61 5923.24 72.43 o 7 3 2 450.67 360.26 26.72 o 9 3 2 153.67 127.34 26.57 o 11 3 2 1337.56 1298.42 47.21 o 13 3 2 66.45 73.24 43.72 o 15 3 2 398.69 561.90 121.12 o 17 3 2 307.56 246.02 68.17 o 19 3 2 745.41 881.13 110.63 o 21 3 2 302.97 376.13 114.18 o -18 4 2 222.95 3.62 132.78 o -16 4 2 264.62 352.25 68.47 o -14 4 2 362.92 314.86 56.92 o -12 4 2 548.69 538.04 58.34 o -10 4 2 119.75 89.11 44.05 o -8 4 2 291.89 293.86 39.83 o -6 4 2 1031.13 1105.39 44.15 o -4 4 2 678.66 781.62 30.53 o -2 4 2 2.46 3.76 21.59 o 0 4 2 141.42 150.59 22.01 o 2 4 2 1266.34 1290.37 35.05 o 4 4 2 111.84 104.01 24.25 o 6 4 2 35.74 -5.90 27.75 o 8 4 2 5.49 -12.11 35.88 o 10 4 2 1199.11 1311.70 83.82 o 12 4 2 1797.40 1632.78 99.52 o 14 4 2 382.57 333.29 61.14 o 16 4 2 1886.29 1948.47 96.60 o 18 4 2 169.67 217.13 76.90 o -17 5 2 202.08 89.90 137.43 o -15 5 2 391.75 509.73 95.55 o -13 5 2 355.64 358.03 60.38 o -11 5 2 1194.96 1039.10 78.65 o -9 5 2 850.88 792.30 66.67 o -7 5 2 49.38 69.38 55.69 o -5 5 2 1073.10 1068.57 75.62 o -3 5 2 716.76 759.44 67.15 o -1 5 2 1579.95 1712.01 73.86 o 1 5 2 3227.28 3312.49 95.84 o 3 5 2 15.50 12.59 55.14 o 5 5 2 755.84 733.07 62.25 o 7 5 2 31.07 69.00 74.10 o 9 5 2 56.03 168.17 82.14 o 11 5 2 402.17 429.76 66.32 o 13 5 2 13.73 56.70 66.72 o 15 5 2 69.59 -3.45 65.46 o 17 5 2 199.28 273.31 141.57 o -14 6 2 35.89 96.06 90.38 o -12 6 2 311.97 338.34 91.38 o -10 6 2 86.39 5.20 106.55 o -8 6 2 346.18 251.33 86.41 o -6 6 2 2.16 98.33 63.85 o -4 6 2 702.61 732.46 81.99 o -2 6 2 2426.57 2291.38 110.45 o 0 6 2 1464.76 1408.08 164.56 o 2 6 2 81.23 160.81 63.86 o 4 6 2 817.57 650.38 76.51 o 6 6 2 7.91 18.51 59.28 o 8 6 2 1490.20 1554.33 103.68 o 10 6 2 1242.59 1209.44 81.30 o 12 6 2 495.51 587.44 139.50 o -7 7 2 2.65 251.10 134.85 o -5 7 2 211.34 257.76 84.89 o -3 7 2 150.89 34.10 105.40 o -1 7 2 18.85 -8.27 101.27 o 1 7 2 607.15 557.99 139.50 o 5 7 2 30.18 -28.42 113.15 o 7 7 2 112.19 79.05 119.35 o -21 1 3 765.96 647.43 128.13 o -19 1 3 400.83 592.96 107.61 o -17 1 3 755.74 688.94 68.06 o -15 1 3 1128.96 1078.06 48.58 o -13 1 3 154.43 158.83 24.66 o -11 1 3 755.56 822.84 30.62 o -9 1 3 17.96 32.21 22.52 o -7 1 3 7201.57 7753.56 75.66 o -5 1 3 6722.35 6930.85 69.97 o -3 1 3 698.37 627.47 14.96 o -1 1 3 19785.57 18487.67 142.40 o 1 1 3 27131.98 26075.51 210.81 o 3 1 3 1823.67 1681.75 28.94 o 5 1 3 16341.75 15891.63 130.11 o 7 1 3 543.97 597.82 25.58 o 9 1 3 2436.11 2840.90 48.86 o 11 1 3 366.24 414.90 29.68 o 13 1 3 90.32 126.70 33.31 o 15 1 3 1246.05 1256.81 50.78 o 17 1 3 188.33 173.59 45.95 o 19 1 3 30.78 40.28 80.87 o 21 1 3 22.79 -19.12 129.17 o -20 2 3 124.75 204.12 68.55 o -18 2 3 0.39 44.05 61.05 o -16 2 3 12.31 37.59 51.81 o -14 2 3 132.87 211.99 45.97 o -12 2 3 3996.40 4091.82 92.26 o -10 2 3 1053.13 1137.23 32.50 o -8 2 3 24.97 1.29 22.45 o -6 2 3 8.94 27.09 25.03 o -4 2 3 72.44 61.03 17.19 o -2 2 3 6476.66 6190.66 52.17 o 0 2 3 1751.05 1809.44 28.81 o 2 2 3 4497.22 4469.37 49.76 o 4 2 3 9.17 45.26 20.07 o 6 2 3 833.06 892.83 27.77 o 8 2 3 212.19 263.08 25.59 o 10 2 3 889.14 953.83 33.26 o 12 2 3 359.90 386.24 42.76 o 14 2 3 2424.62 2446.34 65.38 o 16 2 3 193.60 182.14 55.01 o 18 2 3 1.18 -12.83 56.23 o 20 2 3 39.58 132.58 87.45 o -21 3 3 125.61 57.35 135.37 o -19 3 3 116.14 97.30 79.08 o -17 3 3 437.72 396.39 61.17 o -15 3 3 1010.03 1087.53 64.11 o -13 3 3 660.65 646.64 47.65 o -11 3 3 285.64 237.34 43.33 o -9 3 3 29.40 84.49 28.10 o -7 3 3 1162.79 1165.05 39.05 o -5 3 3 1837.25 1787.36 50.25 o -3 3 3 400.09 442.54 24.04 o -1 3 3 331.71 337.24 28.24 o 1 3 3 2154.26 2091.59 47.00 o 3 3 3 1952.67 2161.83 47.09 o 5 3 3 41.89 88.94 23.30 o 7 3 3 1659.90 1789.11 43.01 o 9 3 3 697.39 702.07 32.16 o 11 3 3 42.65 -28.38 34.20 o 13 3 3 1245.42 1414.77 66.43 o 15 3 3 519.95 450.65 69.99 o 17 3 3 22.74 4.84 64.66 o 19 3 3 151.33 237.74 73.72 o -18 4 3 115.70 -91.45 129.17 o -16 4 3 8.87 -38.14 81.63 o -14 4 3 160.34 60.30 57.52 o -12 4 3 1294.27 1284.95 80.10 o -10 4 3 44.15 24.37 40.77 o -8 4 3 1676.76 1602.04 61.47 o -6 4 3 421.75 487.92 46.27 o -4 4 3 44.93 54.16 27.51 o -2 4 3 2528.55 2699.93 62.98 o 0 4 3 2440.27 2507.26 54.23 o 2 4 3 23.41 45.94 25.70 o 4 4 3 0.26 4.10 24.08 o 6 4 3 82.47 144.76 31.26 o 8 4 3 70.92 88.78 39.39 o 10 4 3 102.57 28.23 62.19 o 12 4 3 916.08 884.16 70.83 o 14 4 3 124.24 78.82 62.20 o 16 4 3 59.66 145.39 84.95 o 18 4 3 51.08 105.88 70.08 o -17 5 3 520.49 550.24 151.90 o -15 5 3 6.97 -87.32 87.32 o -13 5 3 1.76 66.55 59.35 o -11 5 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