#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:02:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/02/2240235.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_2240235 _cell_angle_alpha 90.000 _cell_angle_beta 101.527 _cell_angle_gamma 90.000 _cell_length_a 9.5790 _cell_length_b 9.6190 _cell_length_c 18.5500 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7080 _cod_data_source_file vn2087Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Setifi_SF116_4_2014_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 27655.80 26581.18 1517.79 o 3 0 0 1.90 15.76 5.38 o 4 0 0 258.94 177.90 20.30 o 5 0 0 1950.70 1838.87 156.16 o 6 0 0 4028.29 3532.62 304.44 o 7 0 0 6390.32 5897.39 523.35 o 8 0 0 3375.95 2943.67 214.30 o 9 0 0 2085.73 1775.65 74.82 o 1 1 0 12.04 6.00 2.73 o 2 1 0 2425.62 2344.36 115.02 o 3 1 0 504.83 552.16 26.58 o 4 1 0 4486.69 4696.60 251.19 o 5 1 0 945.14 1014.31 56.59 o 6 1 0 1792.10 1800.84 132.21 o 7 1 0 2.17 50.18 9.62 o 8 1 0 178.63 190.16 16.43 o 9 1 0 68.73 91.37 16.06 o 10 1 0 29.94 24.31 16.42 o 11 1 0 79.48 58.71 18.94 o 0 2 0 1018.08 854.71 20.16 o 1 2 0 1762.76 1815.36 29.35 o 2 2 0 11569.06 13183.06 372.65 o 3 2 0 58.73 186.05 84.89 o 4 2 0 1004.57 1281.55 58.99 o 5 2 0 730.71 798.24 54.62 o 6 2 0 352.60 419.24 30.38 o 7 2 0 442.46 560.33 45.75 o 8 2 0 491.32 551.80 53.40 o 9 2 0 47.34 105.22 13.98 o 10 2 0 57.30 55.31 15.94 o 11 2 0 3.83 66.13 44.17 o 12 2 0 100.55 82.12 21.80 o 1 3 0 1280.93 1200.24 26.44 o 2 3 0 288.82 393.90 34.61 o 3 3 0 4261.82 5434.25 143.42 o 4 3 0 614.58 513.82 105.14 o 5 3 0 356.47 334.26 20.45 o 6 3 0 142.50 157.49 10.38 o 7 3 0 12.83 18.31 10.08 o 8 3 0 179.95 227.21 25.71 o 9 3 0 0.19 -3.29 12.75 o 10 3 0 529.71 627.10 33.13 o 11 3 0 91.01 85.58 21.69 o 12 3 0 31.20 29.79 22.03 o 0 4 0 154.14 266.44 21.11 o 1 4 0 81.64 123.56 14.82 o 2 4 0 6137.12 5874.07 163.06 o 3 4 0 113.90 91.85 8.29 o 4 4 0 5396.22 5692.91 94.25 o 5 4 0 546.90 526.73 24.84 o 6 4 0 3782.52 3373.82 400.89 o 7 4 0 262.41 270.00 25.74 o 8 4 0 900.50 916.43 50.95 o 9 4 0 1059.08 1063.11 56.77 o 10 4 0 346.34 388.95 28.87 o 11 4 0 554.89 559.17 47.41 o 12 4 0 122.29 136.43 25.68 o 1 5 0 208.01 235.41 21.40 o 3 5 0 1610.01 1738.89 25.62 o 4 5 0 1.60 27.37 8.68 o 5 5 0 7.54 30.73 10.00 o 6 5 0 754.05 810.97 44.41 o 7 5 0 163.78 163.21 14.82 o 8 5 0 1721.45 1537.94 96.50 o 9 5 0 130.68 106.84 15.77 o 10 5 0 786.81 740.77 45.54 o 11 5 0 15.77 3.66 17.74 o 12 5 0 146.95 127.00 23.64 o 0 6 0 688.62 797.91 34.39 o 1 6 0 1417.95 1194.12 28.07 o 3 6 0 312.36 250.91 26.56 o 4 6 0 1549.92 1940.50 140.70 o 5 6 0 167.11 262.49 69.90 o 6 6 0 3274.79 3311.34 180.83 o 7 6 0 131.91 208.40 43.78 o 8 6 0 222.45 263.17 25.79 o 9 6 0 60.33 56.77 15.58 o 10 6 0 21.61 36.75 17.10 o 11 6 0 0.62 27.61 18.84 o 1 7 0 75.52 201.53 62.67 o 2 7 0 2383.26 2093.72 58.10 o 4 7 0 743.62 702.63 54.55 o 5 7 0 313.66 346.56 24.36 o 6 7 0 109.26 150.49 36.28 o 7 7 0 16.82 2.95 22.08 o 8 7 0 50.14 117.81 27.35 o 9 7 0 19.09 2.92 18.34 o 10 7 0 70.95 87.16 18.74 o 11 7 0 8.92 13.96 19.36 o 0 8 0 5269.14 4680.01 81.58 o 1 8 0 7.98 53.73 23.72 o 2 8 0 3734.05 3220.08 74.11 o 3 8 0 610.20 529.33 46.60 o 5 8 0 307.75 319.50 68.66 o 6 8 0 1039.72 1124.41 41.22 o 7 8 0 416.52 487.60 36.58 o 8 8 0 387.47 485.89 39.83 o 9 8 0 197.20 232.93 34.51 o 10 8 0 284.97 369.97 40.87 o 1 9 0 222.31 190.58 21.48 o 2 9 0 0.66 46.13 26.32 o 3 9 0 46.80 49.80 28.81 o 4 9 0 107.32 112.17 35.45 o 6 9 0 48.31 33.43 22.92 o 7 9 0 12.09 -2.52 24.27 o 8 9 0 34.48 72.88 28.33 o 9 9 0 37.56 55.72 31.07 o 0 10 0 774.42 1074.31 58.46 o 1 10 0 24.01 12.41 19.40 o 2 10 0 843.62 1058.42 62.13 o 3 10 0 148.35 137.31 35.93 o 4 10 0 562.28 670.55 59.41 o 5 10 0 129.21 109.68 41.74 o 6 10 0 87.98 122.50 29.56 o 7 10 0 14.81 20.85 26.82 o 8 10 0 49.49 89.63 41.21 o 1 11 0 17.67 -9.84 30.12 o 2 11 0 902.19 790.44 62.49 o 3 11 0 17.00 62.49 37.11 o 4 11 0 71.12 92.25 38.42 o 5 11 0 0.53 17.43 40.32 o 6 11 0 72.33 92.37 45.53 o 7 11 0 20.40 36.84 32.23 o 0 12 0 431.99 427.26 52.71 o 1 12 0 5.88 11.74 35.22 o 2 12 0 524.96 551.74 62.85 o 3 12 0 64.72 62.85 40.43 o 4 12 0 379.79 393.20 54.55 o 5 12 0 132.64 160.79 47.79 o 6 12 0 513.51 573.91 66.05 o 1 13 0 37.55 20.15 17.79 o 2 13 0 8.21 19.80 39.37 o 3 13 0 26.16 22.65 40.55 o -12 1 1 145.86 178.70 33.68 o -11 1 1 53.30 53.37 18.75 o -10 1 1 4.33 5.49 15.82 o -9 1 1 14.81 17.70 11.65 o -8 1 1 231.17 219.81 12.73 o -7 1 1 1367.09 1404.22 86.84 o -6 1 1 141.11 134.72 8.95 o -5 1 1 2459.86 2549.20 152.26 o -4 1 1 327.58 369.64 25.97 o -3 1 1 1510.41 1368.41 63.07 o -2 1 1 2079.08 1970.38 201.99 o -1 1 1 191.41 129.25 24.23 o 0 1 1 7314.07 2313.31 1355.02 o 1 1 1 2843.77 2599.37 343.62 o 2 1 1 4227.03 4440.38 76.38 o 3 1 1 848.35 710.85 38.09 o 4 1 1 604.54 792.94 51.50 o 5 1 1 47.17 58.83 6.02 o 6 1 1 1882.70 2070.84 126.97 o 7 1 1 101.47 123.31 9.75 o 8 1 1 175.15 174.27 13.56 o 9 1 1 41.16 67.03 12.99 o 10 1 1 1.59 -0.30 15.83 o 11 1 1 156.27 159.84 28.70 o -13 2 1 92.06 92.37 36.28 o -12 2 1 117.60 112.24 25.73 o -11 2 1 767.22 705.07 42.39 o -10 2 1 1147.47 1146.96 122.88 o -9 2 1 1435.48 1334.04 182.50 o -8 2 1 3106.27 2928.00 235.42 o -7 2 1 643.49 636.07 41.58 o -6 2 1 2864.95 2436.22 144.50 o -5 2 1 252.95 300.02 20.48 o -4 2 1 6223.27 5368.81 329.44 o -3 2 1 474.99 572.42 28.98 o -2 2 1 68804.37 69520.44 8940.77 o -1 2 1 1760.34 1769.19 35.94 o 0 2 1 25566.12 24351.33 389.13 o 1 2 1 4316.84 4143.15 99.43 o 2 2 1 2678.86 2853.30 25.35 o 3 2 1 3197.27 2807.93 395.88 o 4 2 1 8224.43 7957.45 356.96 o 5 2 1 2240.24 2241.90 142.97 o 6 2 1 2809.70 2626.65 159.45 o 7 2 1 2581.39 2485.21 187.55 o 8 2 1 75.51 83.29 12.48 o 9 2 1 1094.83 995.42 78.11 o 10 2 1 104.88 117.18 33.85 o 11 2 1 388.83 377.38 27.65 o 12 2 1 106.67 93.56 30.36 o 13 2 1 155.12 69.49 30.71 o -13 3 1 2.31 -1.90 29.64 o -12 3 1 75.01 66.52 22.45 o -11 3 1 0.35 -2.21 16.81 o -10 3 1 709.41 664.85 44.89 o -9 3 1 51.15 54.17 13.63 o -8 3 1 630.67 612.77 40.44 o -7 3 1 136.88 146.61 12.13 o -6 3 1 353.41 354.12 14.22 o -5 3 1 1680.55 1410.74 222.45 o -4 3 1 1780.25 2269.84 27.79 o -3 3 1 2728.33 2848.74 81.51 o -2 3 1 983.91 1084.29 15.48 o -1 3 1 1210.81 1062.79 28.94 o 0 3 1 69.53 84.26 8.92 o 1 3 1 52.53 85.34 13.28 o 2 3 1 2262.39 2585.69 133.82 o 3 3 1 3417.79 4430.41 86.55 o 4 3 1 1974.38 1744.19 306.96 o 5 3 1 7.49 11.69 5.40 o 6 3 1 1104.16 1038.15 61.36 o 7 3 1 1120.87 993.36 82.56 o 8 3 1 372.76 399.49 45.08 o 9 3 1 452.55 443.37 39.84 o 10 3 1 797.91 838.88 71.22 o 11 3 1 248.71 264.89 25.53 o 12 3 1 202.05 197.71 25.73 o -12 4 1 8.15 17.40 28.10 o -11 4 1 37.37 55.59 17.59 o -10 4 1 59.29 124.52 17.21 o -9 4 1 111.60 117.61 18.79 o -8 4 1 372.81 503.17 35.51 o -7 4 1 19.58 54.68 13.49 o -6 4 1 878.89 1314.57 147.83 o -5 4 1 883.92 861.81 147.24 o -4 4 1 308.92 1889.91 31.15 o -3 4 1 5591.88 6454.80 125.17 o -2 4 1 1319.03 1566.56 23.25 o -1 4 1 1071.26 948.73 15.30 o 0 4 1 1.46 3.91 7.99 o 1 4 1 2090.86 2062.15 64.15 o 2 4 1 766.61 1340.21 32.79 o 3 4 1 11.99 35.71 10.85 o 4 4 1 755.67 1156.71 30.69 o 5 4 1 467.80 531.29 33.99 o 6 4 1 1072.65 1116.49 85.08 o 7 4 1 152.15 151.33 12.98 o 8 4 1 10.48 11.71 12.34 o 9 4 1 108.02 159.80 17.39 o 10 4 1 57.58 63.21 16.61 o 11 4 1 18.73 46.67 18.14 o 12 4 1 49.71 49.46 26.26 o -12 5 1 119.50 126.41 23.34 o -11 5 1 33.10 -9.44 17.31 o -10 5 1 229.89 279.20 20.13 o -9 5 1 51.73 31.13 14.29 o -8 5 1 50.64 105.00 13.81 o -7 5 1 222.67 235.80 17.40 o -6 5 1 562.81 651.60 33.71 o -5 5 1 156.33 245.94 30.16 o -4 5 1 1891.37 1814.46 43.85 o -3 5 1 303.42 336.66 14.91 o -2 5 1 1.23 -5.45 12.69 o -1 5 1 2.85 98.29 43.40 o 0 5 1 106.14 91.39 14.29 o 1 5 1 2093.16 2010.82 34.03 o 2 5 1 363.65 394.86 25.97 o 3 5 1 173.93 206.55 11.74 o 4 5 1 1255.57 1243.26 20.16 o 5 5 1 699.60 730.78 30.95 o 6 5 1 50.95 104.70 27.75 o 7 5 1 0.66 8.23 11.04 o 8 5 1 311.60 530.06 55.95 o 9 5 1 1.53 24.52 14.51 o 10 5 1 262.22 367.37 39.35 o 11 5 1 289.19 355.19 28.75 o 12 5 1 0.54 -24.11 24.11 o -11 6 1 195.18 207.02 21.60 o -10 6 1 467.77 482.15 38.56 o -9 6 1 88.90 77.99 15.60 o -8 6 1 1344.52 1321.24 99.04 o -7 6 1 330.73 250.85 27.60 o -6 6 1 2998.96 3369.67 185.93 o -5 6 1 1017.97 997.22 40.31 o -4 6 1 7086.93 7124.95 233.15 o -3 6 1 18.90 10.21 16.30 o -1 6 1 0.34 120.48 59.11 o 0 6 1 2097.23 1725.10 31.71 o 1 6 1 18.64 36.79 11.24 o 2 6 1 3212.15 2508.50 58.10 o 3 6 1 324.21 353.21 20.06 o 4 6 1 3143.73 3082.16 82.40 o 5 6 1 1016.23 1093.94 96.23 o 6 6 1 1263.22 1580.77 112.47 o 7 6 1 1085.10 1088.89 43.88 o 8 6 1 328.87 364.33 21.57 o 9 6 1 495.33 490.52 34.81 o 10 6 1 225.11 220.02 24.47 o 11 6 1 209.94 247.15 32.02 o -11 7 1 1.06 -6.77 19.00 o -10 7 1 134.29 164.75 24.39 o -9 7 1 3.59 6.19 18.09 o -8 7 1 226.03 261.42 44.53 o -7 7 1 10.77 14.77 21.34 o -6 7 1 44.36 71.26 21.11 o -5 7 1 41.80 30.75 17.60 o -4 7 1 64.81 103.60 16.26 o -2 7 1 440.69 504.65 34.51 o -1 7 1 550.63 519.30 27.15 o 0 7 1 132.98 122.90 28.58 o 1 7 1 2619.88 2275.23 39.16 o 2 7 1 245.31 386.68 37.35 o 3 7 1 165.26 194.47 30.95 o 4 7 1 196.15 207.21 12.69 o 5 7 1 240.71 226.90 22.14 o 6 7 1 791.65 730.26 44.53 o 7 7 1 0.32 -21.17 22.14 o 8 7 1 758.18 732.64 46.63 o 9 7 1 44.95 35.75 20.86 o 10 7 1 361.12 366.33 39.06 o 11 7 1 372.72 382.30 25.76 o -10 8 1 27.77 80.63 32.48 o -9 8 1 43.85 46.19 29.15 o -8 8 1 508.26 570.93 44.46 o -7 8 1 49.25 56.65 34.03 o -6 8 1 375.82 465.18 46.60 o -5 8 1 762.90 723.91 50.99 o -3 8 1 85.62 73.28 28.93 o -2 8 1 981.79 1391.27 54.78 o -1 8 1 920.40 763.02 42.07 o 0 8 1 917.76 1390.23 119.29 o 1 8 1 0.80 1.14 14.60 o 2 8 1 1725.99 1852.53 61.30 o 3 8 1 209.08 274.62 36.05 o 4 8 1 827.71 937.59 56.32 o 5 8 1 905.47 919.18 35.96 o 6 8 1 259.78 345.46 31.54 o 7 8 1 200.63 219.01 28.95 o 8 8 1 111.03 126.97 30.04 o 9 8 1 4.95 21.43 39.19 o 10 8 1 4.07 16.08 31.39 o -9 9 1 6.52 11.05 29.81 o -8 9 1 63.39 98.01 28.98 o -7 9 1 0.61 11.67 24.23 o -6 9 1 2.29 -23.00 32.37 o -5 9 1 103.59 85.14 31.19 o -4 9 1 132.36 137.19 36.88 o -3 9 1 12.70 -26.68 26.68 o -2 9 1 140.17 168.62 31.54 o -1 9 1 143.87 125.71 12.99 o 0 9 1 63.30 67.99 30.77 o 1 9 1 3.03 -1.27 15.80 o 2 9 1 146.00 158.42 31.78 o 3 9 1 330.85 284.59 37.59 o 4 9 1 80.86 152.85 36.17 o 5 9 1 129.02 103.99 38.30 o 6 9 1 3.37 15.13 23.01 o 7 9 1 2.31 -20.67 24.99 o 8 9 1 51.27 77.57 29.55 o 9 9 1 100.24 157.63 35.28 o -9 10 1 33.11 11.06 31.43 o -8 10 1 476.01 619.80 62.13 o -7 10 1 32.20 -1.90 39.84 o -6 10 1 428.06 475.57 36.73 o -5 10 1 147.01 140.87 41.74 o -4 10 1 1169.06 1193.84 67.71 o -3 10 1 0.90 13.87 30.59 o -2 10 1 1835.12 1833.56 71.26 o -1 10 1 36.15 10.81 12.87 o 0 10 1 2140.95 1746.07 90.10 o 1 10 1 101.07 58.20 20.56 o 2 10 1 1516.06 1503.68 67.71 o 3 10 1 539.07 498.74 54.90 o 4 10 1 792.33 826.01 63.44 o 5 10 1 750.29 730.08 65.22 o 6 10 1 327.38 313.41 33.19 o 7 10 1 322.78 381.67 36.22 o 8 10 1 296.48 367.49 42.27 o -7 11 1 2.83 -7.94 30.82 o -6 11 1 27.59 73.28 44.70 o -5 11 1 143.26 174.78 44.59 o -4 11 1 2.40 16.96 35.57 o -3 11 1 24.53 41.62 35.22 o -2 11 1 19.86 142.65 36.76 o -1 11 1 71.16 76.13 17.34 o 0 11 1 90.37 78.32 14.56 o 1 11 1 5.09 8.18 31.30 o 2 11 1 95.72 166.48 39.13 o 3 11 1 23.16 1.66 34.51 o 4 11 1 369.27 322.17 48.38 o 5 11 1 43.77 36.88 40.08 o 6 11 1 128.81 119.41 46.48 o 7 11 1 7.34 2.73 46.84 o -6 12 1 258.69 331.90 57.75 o -5 12 1 4.67 47.67 43.28 o -4 12 1 394.05 410.04 54.78 o -3 12 1 7.39 10.08 36.52 o -2 12 1 492.18 600.95 62.73 o -1 12 1 16.25 5.10 36.58 o 0 12 1 588.41 612.38 43.62 o 1 12 1 107.58 48.36 40.26 o 2 12 1 201.39 278.78 46.25 o 3 12 1 66.96 50.99 39.37 o 4 12 1 270.24 248.78 50.87 o 5 12 1 0.60 4.51 41.98 o 6 12 1 86.26 144.55 51.82 o -3 13 1 42.34 32.49 40.91 o -2 13 1 83.12 60.47 40.43 o -1 13 1 5.47 -18.14 37.35 o 0 13 1 37.94 12.21 22.77 o 1 13 1 58.81 30.17 19.57 o 2 13 1 16.99 -10.02 18.13 o 3 13 1 11.05 26.32 41.26 o -10 0 2 1584.60 1524.19 48.38 o -9 0 2 217.84 195.61 15.44 o -8 0 2 3663.42 3326.80 281.66 o -7 0 2 134.96 150.65 14.99 o -6 0 2 1821.46 1586.65 125.64 o -5 0 2 30.07 21.54 6.89 o -4 0 2 194.24 294.76 18.08 o -3 0 2 181.44 217.08 21.12 o -2 0 2 22469.12 21787.45 1387.90 o -1 0 2 14790.13 11731.62 2667.54 o 1 0 2 4688.31 4716.51 203.39 o 2 0 2 21454.71 20141.21 1299.12 o 3 0 2 12.79 35.98 5.94 o 4 0 2 381.68 342.54 20.84 o 5 0 2 4575.86 4361.71 358.07 o 6 0 2 327.32 243.86 27.28 o 7 0 2 6047.94 5559.04 538.89 o 8 0 2 175.21 160.10 17.99 o 9 0 2 156.73 123.32 22.41 o 10 0 2 906.47 684.19 38.54 o -12 1 2 178.81 223.99 35.22 o -11 1 2 33.53 15.89 26.44 o -10 1 2 19.41 29.30 15.88 o -9 1 2 105.59 110.38 13.28 o -8 1 2 35.84 65.58 10.31 o -7 1 2 1453.88 1395.67 77.13 o -6 1 2 125.46 149.40 25.28 o -5 1 2 163.86 120.17 10.63 o -4 1 2 517.79 547.40 27.43 o -3 1 2 1393.61 1277.05 44.79 o -2 1 2 1998.87 1933.03 169.32 o -1 1 2 2708.24 2556.03 56.97 o 0 1 2 4470.53 4347.54 259.51 o 1 1 2 207.25 219.29 22.05 o 2 1 2 1711.91 1784.67 29.25 o 3 1 2 421.81 443.43 22.82 o 4 1 2 5293.47 5238.73 318.98 o 5 1 2 536.68 460.54 23.27 o 6 1 2 3024.91 2804.87 210.76 o 7 1 2 636.33 541.72 35.26 o 8 1 2 21.41 24.22 10.99 o 9 1 2 557.75 541.83 43.08 o 10 1 2 17.39 34.62 23.60 o 11 1 2 164.39 186.88 29.41 o -13 2 2 0.67 -6.76 32.96 o -12 2 2 0.21 26.01 20.78 o -11 2 2 312.33 282.59 23.73 o -10 2 2 376.12 527.42 65.10 o -9 2 2 93.49 133.32 14.09 o -8 2 2 549.55 830.74 72.05 o -7 2 2 1146.98 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