#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:55:16 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181896 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/96/2239679.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_2239679 _cell_angle_alpha 90.000 _cell_angle_beta 118.312 _cell_angle_gamma 90.000 _cell_length_a 34.4327 _cell_length_b 9.4152 _cell_length_c 17.1092 _exptl_crystal_F_000 2096.00 _reflns_d_resolution_high 0.7958 _cod_data_source_file jj2190Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ps-MeIm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 462.96 _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 0 215.41 399.95 29.23 o 4 0 0 74411.95 77948.69 555.27 o 6 0 0 38494.75 39799.68 496.97 o 8 0 0 79.43 119.93 43.07 o 10 0 0 5232.31 5335.56 253.04 o 12 0 0 69267.59 70824.84 1001.18 o 14 0 0 39292.65 45092.32 891.20 o 16 0 0 18545.01 19353.80 641.04 o 18 0 0 224.47 156.86 82.18 o 20 0 0 11579.42 12122.21 597.20 o 22 0 0 3693.98 4501.80 325.24 o 24 0 0 16.77 22.41 49.12 o 26 0 0 159.25 122.57 62.62 o 28 0 0 3473.90 3107.74 196.05 o 30 0 0 1824.25 1786.96 148.98 o 32 0 0 945.31 1013.12 113.17 o 34 0 0 4535.33 4454.63 191.06 o 36 0 0 19.45 -38.81 38.81 o 1 1 0 48354.96 54082.05 381.39 o 3 1 0 6311.58 6780.21 104.41 o 5 1 0 32078.54 33744.44 475.92 o 7 1 0 10254.57 10437.93 201.27 o 9 1 0 27382.15 29216.32 382.60 o 11 1 0 62544.95 62991.54 634.70 o 13 1 0 2590.14 2870.97 153.59 o 15 1 0 17329.38 16346.99 399.04 o 17 1 0 5184.79 5476.45 320.44 o 19 1 0 23336.01 22117.91 541.10 o 21 1 0 1931.43 1800.18 163.09 o 23 1 0 16791.19 16496.70 236.66 o 25 1 0 280.09 266.46 48.93 o 27 1 0 6769.24 6326.52 190.32 o 29 1 0 861.76 829.81 76.50 o 31 1 0 1702.55 1639.88 99.09 o 33 1 0 690.00 660.38 62.34 o 35 1 0 1984.77 2117.40 82.54 o 37 1 0 685.48 642.12 61.03 o 0 2 0 27657.12 31861.48 494.42 o 2 2 0 9739.18 11040.14 290.01 o 4 2 0 495.55 576.93 37.46 o 6 2 0 64.18 43.86 22.75 o 8 2 0 38941.01 37988.62 426.06 o 10 2 0 4065.46 4122.75 176.60 o 12 2 0 29945.41 28704.22 937.67 o 14 2 0 2096.07 1897.82 96.07 o 16 2 0 11177.93 11472.74 346.65 o 18 2 0 7177.88 7098.77 295.84 o 20 2 0 5624.85 6066.67 285.59 o 22 2 0 14331.05 14230.82 302.00 o 24 2 0 10033.09 9283.96 318.13 o 26 2 0 11730.15 11023.95 367.55 o 28 2 0 154.93 212.21 72.75 o 30 2 0 1753.86 1683.54 149.97 o 32 2 0 1063.78 934.88 112.61 o 34 2 0 1149.80 1159.59 109.03 o 36 2 0 123.35 156.05 46.40 o 1 3 0 61194.41 63888.50 424.88 o 3 3 0 78815.61 85581.79 3285.64 o 5 3 0 22547.94 24214.35 267.67 o 7 3 0 12127.76 13324.09 206.10 o 9 3 0 1059.79 1101.74 65.96 o 11 3 0 2748.16 2507.09 128.11 o 13 3 0 723.24 1145.93 94.33 o 15 3 0 8512.02 8106.78 527.54 o 17 3 0 1568.49 1464.64 205.01 o 19 3 0 5613.99 5481.98 418.31 o 21 3 0 184.77 132.48 47.69 o 23 3 0 21.70 16.79 23.81 o 25 3 0 125.49 121.62 44.39 o 27 3 0 39.79 106.76 93.62 o 29 3 0 0.63 55.72 68.13 o 31 3 0 2854.79 3316.10 192.01 o 33 3 0 161.11 203.99 68.80 o 35 3 0 1477.18 1645.23 106.09 o 0 4 0 33590.65 38270.90 487.32 o 2 4 0 694.89 680.69 56.23 o 4 4 0 26547.77 28547.20 616.58 o 6 4 0 15121.01 17392.62 376.61 o 8 4 0 7750.64 7804.92 277.47 o 10 4 0 374.72 350.44 60.33 o 12 4 0 1564.00 1302.96 124.66 o 14 4 0 3690.95 3183.60 286.16 o 16 4 0 8390.22 8134.56 479.95 o 18 4 0 998.11 1012.36 180.23 o 20 4 0 3752.31 3548.94 126.97 o 22 4 0 7.71 84.57 34.89 o 24 4 0 626.71 742.53 76.76 o 26 4 0 295.25 270.88 82.65 o 28 4 0 66.01 126.33 42.41 o 30 4 0 1195.24 1254.88 80.38 o 32 4 0 3.82 12.53 46.46 o 34 4 0 667.98 667.77 46.75 o 1 5 0 61.14 78.91 57.06 o 3 5 0 4.41 28.82 63.21 o 5 5 0 187.53 244.52 41.41 o 7 5 0 1558.32 1671.88 107.71 o 9 5 0 15.35 -3.17 44.38 o 11 5 0 2403.27 2539.93 167.25 o 13 5 0 1610.91 1915.98 165.24 o 15 5 0 3292.93 3332.02 219.83 o 17 5 0 331.97 277.05 51.09 o 19 5 0 1798.87 1838.11 92.89 o 21 5 0 50.07 132.03 63.41 o 23 5 0 1061.99 997.87 81.40 o 25 5 0 59.46 54.31 45.92 o 27 5 0 6189.83 6564.77 247.67 o 29 5 0 24.17 16.74 75.27 o 31 5 0 289.84 240.15 45.36 o 33 5 0 10.33 15.81 30.34 o 0 6 0 8657.09 8944.80 489.93 o 2 6 0 154.46 780.16 152.59 o 4 6 0 80.42 173.82 94.84 o 6 6 0 391.36 212.06 86.72 o 8 6 0 909.50 773.91 103.13 o 10 6 0 108.26 215.01 62.02 o 12 6 0 11.87 68.70 45.02 o 14 6 0 85.90 84.76 71.88 o 16 6 0 62.29 25.56 42.89 o 18 6 0 3255.96 3018.58 195.28 o 20 6 0 837.76 756.02 107.24 o 22 6 0 8.98 47.88 63.20 o 24 6 0 12.89 62.61 56.00 o 26 6 0 8.63 40.05 33.96 o 28 6 0 721.84 756.32 56.08 o 30 6 0 203.40 171.37 48.86 o 1 7 0 4063.62 4181.97 259.22 o 3 7 0 2451.46 2307.23 194.41 o 5 7 0 2936.27 2926.91 153.55 o 7 7 0 954.82 859.24 75.99 o 9 7 0 1392.32 1265.31 95.74 o 11 7 0 327.85 270.05 73.36 o 13 7 0 238.01 140.50 62.09 o 15 7 0 61.75 -11.77 46.04 o 17 7 0 1111.27 1038.70 127.86 o 19 7 0 390.27 306.67 84.17 o 21 7 0 140.15 -1.06 53.15 o 23 7 0 1751.27 1593.79 137.51 o 25 7 0 307.04 316.25 77.21 o 27 7 0 276.78 316.46 65.71 o 29 7 0 0.51 43.38 33.17 o 0 8 0 10779.58 10511.05 282.58 o 2 8 0 182.29 156.49 79.98 o 4 8 0 1948.57 1993.72 110.59 o 6 8 0 175.70 236.80 51.59 o 8 8 0 1039.13 951.36 147.94 o 10 8 0 330.29 273.73 65.91 o 12 8 0 1613.65 1734.55 144.52 o 14 8 0 1178.09 1021.07 116.82 o 16 8 0 1587.54 1494.73 139.45 o 18 8 0 198.95 275.78 75.61 o 20 8 0 380.10 358.08 80.19 o 22 8 0 193.94 213.89 63.21 o 24 8 0 280.63 264.76 63.27 o 26 8 0 171.97 191.29 49.86 o 1 9 0 4888.98 4603.63 112.95 o 3 9 0 1177.66 1194.14 75.17 o 5 9 0 2458.79 2451.91 107.39 o 7 9 0 214.09 183.47 48.87 o 9 9 0 756.24 910.48 102.44 o 11 9 0 2101.18 2045.09 145.93 o 13 9 0 113.60 204.29 61.44 o 15 9 0 2844.91 2884.28 170.93 o 17 9 0 397.24 424.64 75.29 o 19 9 0 1069.08 1095.80 101.68 o 21 9 0 1596.29 1518.72 103.97 o 23 9 0 219.23 286.74 49.59 o 0 10 0 657.46 767.18 69.52 o 2 10 0 420.89 500.65 43.67 o 4 10 0 1716.83 1742.10 79.49 o 6 10 0 365.71 401.25 56.08 o 8 10 0 1622.29 1856.44 94.26 o 10 10 0 1036.07 1050.15 97.58 o 12 10 0 484.97 487.52 48.58 o 14 10 0 65.38 50.40 44.03 o 16 10 0 936.22 928.52 54.18 o 18 10 0 259.41 255.63 37.71 o 20 10 0 965.02 1044.28 46.05 o 1 11 0 2006.51 1814.97 120.25 o 3 11 0 1427.33 1540.56 70.44 o 5 11 0 505.82 560.02 47.91 o 7 11 0 712.20 742.17 50.36 o 9 11 0 221.28 221.84 31.97 o 11 11 0 888.05 970.50 49.33 o 13 11 0 794.83 874.21 65.65 o -37 1 1 76.99 68.10 40.10 o -35 1 1 114.72 140.33 38.24 o -33 1 1 2.43 75.01 35.37 o -31 1 1 769.29 855.92 78.52 o -29 1 1 206.66 251.83 83.98 o -27 1 1 584.34 497.71 66.21 o -25 1 1 580.40 377.98 75.85 o -23 1 1 2720.85 2535.58 204.28 o -21 1 1 1586.90 1581.71 272.52 o -19 1 1 720.04 793.44 104.07 o -17 1 1 6586.61 6615.19 267.72 o -15 1 1 57.99 10.47 39.63 o -13 1 1 3011.06 3119.87 157.55 o -11 1 1 2673.15 2508.17 127.32 o -9 1 1 2502.26 2669.81 127.00 o -7 1 1 1195.32 1808.54 84.70 o -5 1 1 5215.94 5785.95 96.72 o -3 1 1 10839.47 12029.83 126.64 o -1 1 1 453.82 516.80 21.60 o 1 1 1 19127.80 21356.08 159.16 o 3 1 1 62800.91 67718.64 347.55 o 5 1 1 16.18 18.93 14.15 o 7 1 1 8748.37 8971.94 231.63 o 9 1 1 25218.62 24559.13 729.69 o 11 1 1 484.76 520.42 64.84 o 13 1 1 17.38 49.46 24.52 o 15 1 1 5018.55 5064.28 177.78 o 17 1 1 5668.28 6807.90 222.58 o 19 1 1 447.46 368.46 53.03 o 21 1 1 466.72 401.05 70.85 o 23 1 1 8930.55 9278.35 196.98 o 25 1 1 79.46 92.25 88.43 o 27 1 1 892.86 815.48 75.93 o 29 1 1 202.05 168.82 48.51 o 31 1 1 95.70 90.02 41.07 o 33 1 1 4.36 31.05 31.38 o 35 1 1 422.20 494.78 65.02 o -38 2 1 143.88 101.30 24.77 o -36 2 1 245.59 336.14 66.14 o -34 2 1 398.90 413.80 80.61 o -32 2 1 238.85 257.44 77.64 o -30 2 1 625.38 470.72 93.91 o -28 2 1 2902.76 2658.82 189.98 o -26 2 1 309.97 250.70 73.20 o -24 2 1 1310.25 1237.17 96.43 o -22 2 1 770.99 677.64 107.77 o -20 2 1 1326.54 1207.62 130.28 o -18 2 1 420.05 402.39 67.58 o -16 2 1 478.28 487.09 79.69 o -14 2 1 9987.82 9913.41 289.93 o -12 2 1 42.60 46.85 31.75 o -10 2 1 7881.41 8096.82 217.48 o -8 2 1 59189.79 64257.96 494.76 o -6 2 1 361.34 315.07 31.59 o -4 2 1 39940.64 42424.92 404.10 o -2 2 1 12931.67 14661.20 172.20 o 0 2 1 67801.07 74246.95 568.60 o 2 2 1 1759.14 2054.82 48.58 o 4 2 1 3835.50 4395.93 89.70 o 6 2 1 10664.60 11380.47 222.21 o 8 2 1 5981.19 6319.35 129.54 o 10 2 1 790.27 708.21 48.69 o 12 2 1 13117.32 13715.62 231.10 o 14 2 1 636.52 709.67 87.25 o 16 2 1 6529.70 6359.80 263.44 o 18 2 1 3656.74 3744.55 183.55 o 20 2 1 1929.32 1842.00 176.39 o 22 2 1 652.95 639.23 73.31 o 24 2 1 629.17 606.40 103.25 o 26 2 1 4555.40 4547.62 240.65 o 28 2 1 559.51 491.90 96.78 o 30 2 1 10.98 27.47 58.27 o 32 2 1 738.73 791.78 99.41 o 34 2 1 51.86 27.96 50.20 o 36 2 1 332.37 295.39 44.46 o -37 3 1 512.76 581.63 44.55 o -35 3 1 152.59 105.82 45.55 o -33 3 1 991.08 1150.84 114.20 o -31 3 1 514.27 516.80 100.10 o -29 3 1 6091.96 6467.99 361.47 o -27 3 1 921.33 1049.98 82.96 o -25 3 1 3680.41 3936.27 212.20 o -23 3 1 136.99 48.88 31.69 o -21 3 1 2333.52 2212.17 268.97 o -19 3 1 1427.26 1738.93 222.09 o -17 3 1 8775.46 8936.84 350.16 o -15 3 1 6193.19 5787.31 231.56 o -13 3 1 10831.68 10515.14 290.13 o -11 3 1 3298.97 3181.78 149.58 o -9 3 1 15361.44 15291.82 235.99 o -7 3 1 174.23 118.72 26.81 o -5 3 1 42.97 40.18 23.01 o -3 3 1 31874.34 35874.00 1157.07 o -1 3 1 9.83 21.18 20.22 o 1 3 1 31838.30 32557.94 781.74 o 3 3 1 3290.68 2932.15 93.87 o 5 3 1 3756.77 3842.97 120.58 o 7 3 1 264.66 281.84 31.82 o 9 3 1 17187.60 16992.37 298.97 o 11 3 1 178.66 191.43 106.96 o 13 3 1 10258.57 8775.41 462.92 o 15 3 1 57.53 52.33 68.76 o 17 3 1 5471.37 5276.66 281.62 o 19 3 1 18.13 2.36 56.24 o 21 3 1 11243.39 11693.94 336.68 o 23 3 1 31.44 68.03 33.35 o 25 3 1 5093.97 5425.62 283.78 o 27 3 1 3.28 -6.53 72.78 o 29 3 1 1730.77 1827.98 152.76 o 31 3 1 630.36 669.55 94.55 o 33 3 1 809.06 837.89 91.99 o 35 3 1 287.54 253.64 48.34 o -36 4 1 1123.31 1222.44 74.81 o -34 4 1 61.27 37.65 29.81 o -32 4 1 1366.27 1459.48 78.34 o -30 4 1 1107.78 1263.34 83.45 o -28 4 1 142.59 148.77 59.28 o -26 4 1 28367.71 29559.93 404.56 o -24 4 1 123.27 196.71 51.66 o -22 4 1 8976.59 8994.58 204.12 o -20 4 1 10498.47 11325.21 325.71 o -18 4 1 5366.01 4708.54 380.22 o -16 4 1 10549.36 11074.20 535.75 o -14 4 1 10503.19 9941.05 475.41 o -12 4 1 6092.49 6373.33 262.04 o -10 4 1 7039.21 7108.32 162.32 o -8 4 1 182.45 273.80 52.29 o -6 4 1 64952.57 68813.20 1036.83 o -4 4 1 22121.20 27528.06 755.50 o -2 4 1 15613.57 17097.59 268.52 o 0 4 1 6090.38 7308.37 137.32 o 2 4 1 74839.70 79627.00 603.23 o 4 4 1 3290.69 2850.48 120.97 o 6 4 1 12919.15 12536.88 261.75 o 8 4 1 1995.30 1700.28 134.00 o 10 4 1 8813.77 8721.05 408.62 o 12 4 1 3042.93 2961.81 255.81 o 14 4 1 14210.96 13194.71 602.11 o 16 4 1 9378.19 9404.10 533.80 o 18 4 1 3522.44 3519.02 321.24 o 20 4 1 5533.34 5781.91 206.08 o 22 4 1 994.93 1013.27 81.78 o 24 4 1 523.41 532.24 64.45 o 26 4 1 266.67 305.71 60.09 o 28 4 1 3635.91 4037.04 182.57 o 30 4 1 1.49 76.70 56.79 o 32 4 1 3538.04 4295.43 111.32 o 34 4 1 817.91 896.53 69.23 o -33 5 1 725.38 724.97 44.88 o -31 5 1 2.57 -2.50 24.96 o -29 5 1 1283.67 1396.25 66.78 o -27 5 1 893.47 894.07 78.14 o -25 5 1 17006.76 17341.56 808.80 o -23 5 1 201.95 231.94 51.18 o -21 5 1 12159.68 13097.04 509.74 o -19 5 1 507.91 485.80 125.39 o -17 5 1 11270.16 11327.17 589.84 o -15 5 1 3418.55 3307.18 312.04 o -13 5 1 8733.21 8105.21 483.58 o -11 5 1 2143.97 1997.92 236.93 o -9 5 1 6856.10 6956.54 271.35 o -7 5 1 21688.14 22814.31 490.26 o -5 5 1 30148.63 30581.33 700.15 o -3 5 1 22439.56 22987.71 680.62 o -1 5 1 818.32 863.89 145.21 o 1 5 1 11060.65 10647.30 490.18 o 3 5 1 1082.99 1282.36 159.04 o 5 5 1 10534.11 10364.50 257.78 o 7 5 1 3005.71 2746.39 150.18 o 9 5 1 14514.94 13536.33 317.00 o 11 5 1 2313.03 2336.89 170.86 o 13 5 1 34208.17 33609.72 882.00 o 15 5 1 0.01 94.01 58.38 o 17 5 1 17461.80 18142.16 412.09 o 19 5 1 1223.77 1216.13 87.78 o 21 5 1 5415.60 5521.80 175.57 o 23 5 1 384.21 334.08 58.77 o 25 5 1 1445.18 1713.68 98.27 o 27 5 1 1045.62 1185.36 78.13 o 29 5 1 3102.88 3473.53 114.69 o 31 5 1 812.41 808.31 76.94 o -32 6 1 786.25 856.93 68.58 o -30 6 1 1311.25 1401.07 80.93 o -28 6 1 2932.29 3211.95 116.06 o -26 6 1 398.39 443.07 52.33 o -24 6 1 13349.17 13193.04 401.28 o -22 6 1 2280.49 2252.89 174.75 o -20 6 1 1555.77 1394.23 139.75 o -18 6 1 6266.58 6387.76 280.33 o -16 6 1 8.79 -15.16 40.50 o -14 6 1 12565.92 12533.33 279.11 o -12 6 1 1392.68 1377.96 154.89 o -10 6 1 12733.63 12335.18 609.79 o -8 6 1 300.47 429.12 82.16 o -6 6 1 6751.91 6600.55 392.81 o -4 6 1 12017.05 12982.73 565.59 o -2 6 1 208.86 225.19 66.23 o 0 6 1 19035.02 21345.54 768.40 o 2 6 1 6180.23 5445.50 391.97 o 4 6 1 3117.69 3509.58 316.79 o 6 6 1 21707.79 22560.32 775.24 o 8 6 1 3763.44 4152.39 312.28 o 10 6 1 2940.76 3098.05 199.02 o 12 6 1 11252.54 11270.50 293.56 o 14 6 1 3976.14 3890.48 178.65 o 16 6 1 7665.07 7821.90 305.72 o 18 6 1 20454.01 19122.21 477.00 o 20 6 1 10223.82 9311.72 341.80 o 22 6 1 4029.12 4487.14 341.76 o 24 6 1 971.25 1033.88 72.66 o 26 6 1 1043.98 1186.23 110.66 o 28 6 1 3048.35 3739.99 229.06 o 30 6 1 450.01 423.64 48.35 o -31 7 1 352.41 353.04 42.24 o -29 7 1 2622.19 2807.06 136.24 o -27 7 1 1478.79 1505.25 117.62 o -25 7 1 1758.52 1903.64 146.85 o -23 7 1 1936.82 1794.50 152.61 o -21 7 1 826.44 746.05 107.37 o -19 7 1 579.06 579.03 105.06 o -17 7 1 6344.64 5754.85 265.58 o -15 7 1 579.04 564.61 83.11 o -13 7 1 3332.46 3211.49 189.89 o -11 7 1 1278.72 1200.35 86.83 o -9 7 1 2390.38 2424.66 129.72 o -7 7 1 929.06 751.03 93.75 o -5 7 1 5337.48 5206.00 180.31 o -3 7 1 5932.40 5748.78 326.35 o -1 7 1 11003.72 10591.01 403.98 o 1 7 1 12095.54 11680.23 430.32 o 3 7 1 2750.84 2747.87 146.15 o 5 7 1 18528.40 19308.59 273.76 o 7 7 1 97.45 146.51 35.44 o 9 7 1 9315.51 8824.61 215.57 o 11 7 1 4.09 -57.33 57.33 o 13 7 1 1944.88 1808.78 153.85 o 15 7 1 1170.28 1180.93 128.02 o 17 7 1 7678.06 7283.61 297.72 o 19 7 1 680.58 754.02 106.76 o 21 7 1 2329.12 2397.36 170.75 o 23 7 1 742.57 792.63 104.91 o 25 7 1 1277.75 1183.76 106.58 o 27 7 1 314.60 349.95 59.66 o 29 7 1 1384.38 1225.25 68.92 o -28 8 1 145.66 160.14 33.54 o -26 8 1 1416.74 1600.12 109.49 o -24 8 1 83.51 108.01 48.44 o -22 8 1 6879.69 7010.95 260.02 o -20 8 1 190.83 213.07 66.99 o -18 8 1 4495.14 4416.60 222.96 o -16 8 1 384.56 386.77 80.73 o -14 8 1 2117.85 2149.68 163.14 o -12 8 1 427.83 436.74 84.05 o -10 8 1 4717.97 4793.79 370.29 o -8 8 1 4.98 -7.93 65.11 o -6 8 1 13808.79 12881.61 393.05 o -4 8 1 1377.18 1216.67 89.23 o -2 8 1 12253.73 12501.27 311.22 o 0 8 1 3257.31 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