#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:33:01 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199138 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242168.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_2242168 _cell_angle_alpha 90.000 _cell_angle_beta 108.156 _cell_angle_gamma 90.000 _cell_length_a 15.1154 _cell_length_b 8.7269 _cell_length_c 16.1675 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file sj5526Isup2.hkl _cod_data_source_block I _shelx_title ' kat1 in R3c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 4029.00 3812.90 126.20 o 4 0 0 14041.56 10839.59 942.73 o 10 0 0 1334.77 1270.47 177.83 o 14 0 0 7151.36 7653.97 1056.72 o 1 1 0 40316.64 12439.62 3182.38 o 3 1 0 38329.96 60781.41 3805.32 o 5 1 0 1597.62 1550.95 52.93 o 7 1 0 6354.07 6232.18 235.23 o 9 1 0 16195.21 13898.58 862.55 o 11 1 0 2100.85 1844.18 149.21 o 13 1 0 506.00 571.84 52.01 o 15 1 0 4380.71 5186.54 377.75 o 17 1 0 583.58 790.68 124.70 o 0 2 0 90.04 216.25 19.32 o 2 2 0 342.98 303.49 8.34 o 4 2 0 158.52 194.44 10.34 o 6 2 0 2984.97 3516.01 171.79 o 8 2 0 496.26 433.85 19.61 o 10 2 0 1321.15 987.11 63.67 o 12 2 0 246.94 175.88 20.73 o 14 2 0 714.09 748.54 115.79 o 16 2 0 254.14 324.52 53.82 o 18 2 0 222.22 286.19 107.63 o 1 3 0 8770.15 7832.93 266.13 o 3 3 0 8572.46 8823.57 311.91 o 5 3 0 6504.68 6275.32 128.04 o 7 3 0 11290.11 10346.20 501.69 o 9 3 0 10122.32 8381.56 528.31 o 11 3 0 251.59 210.29 26.97 o 15 3 0 9373.04 9880.66 1172.38 o 17 3 0 261.72 184.05 36.48 o 2 4 0 383.88 305.29 12.65 o 4 4 0 1689.44 1883.09 107.68 o 6 4 0 21823.31 21551.35 602.01 o 8 4 0 15798.14 14248.88 282.99 o 10 4 0 1438.34 1164.04 78.71 o 12 4 0 200.56 219.70 28.50 o 14 4 0 9038.61 7338.46 244.30 o 16 4 0 892.58 1021.47 128.14 o 1 5 0 2362.79 2149.28 95.63 o 3 5 0 4258.74 5480.52 214.89 o 5 5 0 2423.66 2086.42 102.25 o 7 5 0 1845.29 1889.38 110.41 o 9 5 0 5064.39 4970.34 279.91 o 11 5 0 2451.47 2114.12 68.61 o 13 5 0 239.56 318.88 60.33 o 15 5 0 1143.63 1119.10 69.51 o 0 6 0 3031.35 3299.89 62.80 o 2 6 0 2970.72 3167.34 200.10 o 4 6 0 77.61 106.40 7.93 o 6 6 0 10047.72 14035.34 985.63 o 8 6 0 924.00 790.88 44.57 o 10 6 0 1315.86 1582.05 233.59 o 12 6 0 381.85 443.04 59.42 o 14 6 0 726.26 844.24 97.09 o 1 7 0 4029.98 3610.24 166.68 o 3 7 0 4841.10 5302.10 352.65 o 5 7 0 1476.80 1370.62 54.43 o 7 7 0 3769.08 4169.90 332.96 o 9 7 0 2087.97 2282.26 110.30 o 11 7 0 2032.11 1796.62 48.25 o 13 7 0 1.78 701.95 351.69 o 0 8 0 5802.34 6802.22 498.70 o 2 8 0 3601.06 3043.96 147.57 o 4 8 0 10389.01 11014.51 339.10 o 6 8 0 3178.05 3503.61 84.84 o 8 8 0 313.93 323.59 18.22 o 10 8 0 3290.25 2526.33 137.20 o 12 8 0 5143.03 5661.27 320.71 o 1 9 0 1298.63 1290.43 82.57 o 3 9 0 819.47 684.92 51.55 o 5 9 0 2199.98 2024.66 125.75 o 7 9 0 214.67 1534.46 591.43 o 9 9 0 546.53 631.64 48.88 o 11 9 0 2251.67 2133.03 127.76 o 0 10 0 174.88 155.03 20.78 o 2 10 0 104.49 793.39 219.68 o 4 10 0 6.35 94.95 27.60 o 6 10 0 3022.70 3645.25 117.40 o 8 10 0 61.47 72.16 17.33 o 1 11 0 5.50 39.08 23.18 o 3 11 0 6741.03 5283.23 334.31 o -17 1 1 3240.10 4362.46 335.74 o -15 1 1 867.74 1160.22 450.79 o -13 1 1 1196.86 1429.41 92.95 o -11 1 1 1104.66 882.11 41.71 o -9 1 1 34844.76 33093.78 4318.71 o -7 1 1 563.00 587.29 29.12 o -5 1 1 11120.05 10638.63 665.58 o -3 1 1 9152.04 9319.51 1147.81 o 1 1 1 1458.45 1515.89 50.64 o 3 1 1 23278.67 28669.69 1076.53 o 5 1 1 15779.71 15915.31 598.86 o 7 1 1 15071.10 13189.71 460.32 o 9 1 1 10403.25 10654.53 670.15 o 11 1 1 5125.66 4500.71 229.05 o 13 1 1 12525.42 17330.53 1145.55 o 15 1 1 7091.20 10901.37 1662.53 o 17 1 1 13.14 4.59 44.60 o -18 2 1 4651.19 5121.40 842.68 o -16 2 1 4580.50 4256.38 268.58 o -14 2 1 3996.53 3756.99 625.51 o -12 2 1 823.22 700.43 122.28 o -10 2 1 11221.68 10579.75 826.23 o -8 2 1 312.99 276.39 27.15 o -6 2 1 46696.83 53858.24 10888.37 o -4 2 1 2452.44 3037.04 103.65 o -2 2 1 33876.04 39040.44 924.01 o 0 2 1 48126.60 63613.66 261.79 o 2 2 1 2124.98 1776.55 84.31 o 4 2 1 6578.43 5806.06 267.64 o 6 2 1 8151.85 7661.54 295.26 o 8 2 1 54.40 51.23 4.21 o 10 2 1 318.11 247.63 17.40 o 12 2 1 6291.17 6283.80 430.46 o 14 2 1 11206.97 11093.37 921.55 o 16 2 1 313.09 559.68 83.15 o -17 3 1 19.27 38.21 27.55 o -15 3 1 3353.20 3441.52 939.82 o -13 3 1 3664.31 4425.37 657.93 o -11 3 1 7787.50 5882.07 584.00 o -9 3 1 5390.76 5104.42 1048.43 o -7 3 1 2716.52 2603.19 183.03 o -5 3 1 15399.50 15636.03 528.28 o -3 3 1 65.85 345.06 13.78 o -1 3 1 4344.21 4406.69 159.26 o 1 3 1 24624.46 24883.18 711.87 o 3 3 1 893.37 1257.69 87.53 o 5 3 1 13170.38 12355.66 596.36 o 7 3 1 703.54 657.73 45.51 o 9 3 1 22867.15 22803.63 1361.59 o 11 3 1 3933.59 3078.32 127.90 o 13 3 1 5117.24 5933.39 92.14 o 15 3 1 1110.65 1520.12 347.62 o 17 3 1 360.85 401.39 64.56 o -16 4 1 2086.24 1785.14 80.94 o -14 4 1 3529.59 3818.49 582.11 o -12 4 1 8778.05 7857.52 355.00 o -10 4 1 6399.23 5788.30 234.45 o -8 4 1 14386.79 13224.38 459.48 o -6 4 1 12804.94 17043.19 1653.80 o -4 4 1 16184.53 15251.27 559.00 o -2 4 1 9755.74 9143.08 255.77 o 0 4 1 1866.68 1880.76 45.32 o 2 4 1 111.98 80.35 5.25 o 4 4 1 5259.48 5148.04 236.08 o 6 4 1 2405.58 2475.35 114.50 o 8 4 1 428.75 457.21 26.06 o 10 4 1 227.84 250.26 20.13 o 12 4 1 2978.59 3322.49 664.09 o 14 4 1 655.58 837.17 60.45 o 16 4 1 589.08 3623.93 673.90 o -15 5 1 1293.13 1529.27 88.13 o -13 5 1 5.86 181.69 95.82 o -11 5 1 7634.77 6449.73 765.37 o -9 5 1 29557.82 32295.46 2817.38 o -7 5 1 3003.98 2633.80 131.90 o -5 5 1 1396.72 1026.29 46.84 o -3 5 1 30147.71 35971.29 1863.29 o -1 5 1 22689.57 24655.31 1102.79 o 1 5 1 1478.74 1392.78 66.49 o 3 5 1 8682.88 10321.31 307.43 o 5 5 1 17261.14 17764.90 563.73 o 7 5 1 7448.79 7131.41 258.69 o 9 5 1 3852.77 3758.03 143.25 o 11 5 1 1084.65 976.64 39.76 o 13 5 1 9612.50 10371.13 847.96 o -14 6 1 8366.81 8938.63 670.23 o -12 6 1 705.38 678.23 91.13 o -10 6 1 11364.70 11897.46 417.92 o -8 6 1 570.66 518.54 32.42 o -6 6 1 33176.69 40171.65 1280.24 o -4 6 1 94.78 132.54 10.17 o -2 6 1 15209.63 14568.02 736.33 o 0 6 1 7078.13 8295.14 504.31 o 2 6 1 8078.51 8067.45 257.51 o 4 6 1 48.13 45.27 7.65 o 6 6 1 4540.11 4959.98 263.92 o 8 6 1 172.73 193.99 13.29 o 10 6 1 1601.02 2210.12 239.21 o 12 6 1 716.66 729.86 49.78 o 14 6 1 2683.77 2538.59 75.00 o -13 7 1 3340.64 3455.56 186.19 o -11 7 1 3910.18 3681.53 290.80 o -9 7 1 2130.45 2169.37 126.38 o -7 7 1 3282.72 3484.12 165.53 o -5 7 1 13648.87 12556.20 302.77 o -3 7 1 8679.41 10022.43 301.49 o -1 7 1 1.69 7.98 7.43 o 1 7 1 11913.76 11460.92 319.65 o 3 7 1 14279.21 14027.90 594.60 o 5 7 1 510.05 587.64 26.61 o 7 7 1 157.77 152.96 12.47 o 9 7 1 17333.10 17231.82 669.20 o 11 7 1 29.53 26.35 18.26 o 13 7 1 942.99 1997.38 478.62 o -12 8 1 4414.85 4319.62 230.45 o -10 8 1 1638.12 1407.96 59.89 o -8 8 1 6842.43 6976.65 270.45 o -6 8 1 5334.47 5207.79 213.57 o -4 8 1 3253.56 3302.67 129.38 o -2 8 1 4806.34 4785.64 226.38 o 0 8 1 17105.50 19991.75 663.52 o 2 8 1 1710.08 1450.97 68.36 o 4 8 1 1575.49 1726.12 61.34 o 6 8 1 4528.80 4243.57 112.72 o 8 8 1 235.89 242.57 19.20 o 10 8 1 113.18 205.36 128.43 o 12 8 1 2948.95 3230.55 691.08 o -11 9 1 580.12 470.29 32.57 o -9 9 1 2904.08 2528.39 40.96 o -7 9 1 52.21 75.22 14.87 o -5 9 1 153.07 173.51 18.05 o -3 9 1 10572.19 10328.49 459.11 o -1 9 1 2034.96 2045.80 115.17 o 1 9 1 272.13 406.05 97.37 o 3 9 1 3013.90 4280.19 125.99 o 5 9 1 6389.64 6520.78 258.78 o 7 9 1 12.43 550.83 161.20 o 9 9 1 3173.46 2921.86 116.79 o 11 9 1 19.93 26.29 52.37 o -8 10 1 3.71 52.97 24.16 o -6 10 1 8373.92 8224.30 196.59 o -4 10 1 160.22 392.68 159.95 o -2 10 1 2260.18 2098.42 70.54 o 0 10 1 1877.36 2211.26 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202.22 o 9 1 2 17402.73 13787.50 1272.83 o 11 1 2 48.56 50.84 9.62 o 13 1 2 5.95 604.66 288.12 o 15 1 2 1007.09 1338.31 147.93 o 17 1 2 262.53 295.36 60.44 o -18 2 2 249.82 287.52 120.38 o -16 2 2 41.92 98.02 28.04 o -14 2 2 133.29 90.72 22.86 o -12 2 2 878.74 729.92 125.77 o -10 2 2 3105.36 3073.97 176.67 o -8 2 2 1407.14 1361.74 56.02 o -6 2 2 18.80 53.57 7.71 o -4 2 2 909.56 622.01 23.45 o -2 2 2 451.86 586.19 20.42 o 0 2 2 117.94 182.68 12.64 o 2 2 2 1416.69 1323.39 40.39 o 4 2 2 147.94 83.93 3.94 o 6 2 2 2072.38 2422.13 151.06 o 8 2 2 3528.92 3108.34 131.71 o 10 2 2 5236.11 5051.95 201.14 o 12 2 2 2801.92 2715.59 467.42 o 14 2 2 725.71 732.67 122.03 o 16 2 2 1213.26 1651.91 199.63 o -17 3 2 2005.06 2245.22 168.21 o -15 3 2 8400.22 15429.47 995.30 o -13 3 2 5642.19 6682.06 470.15 o -11 3 2 14848.89 11039.69 2360.31 o -9 3 2 8226.01 6133.99 1213.60 o -7 3 2 931.52 1062.96 59.30 o -5 3 2 33196.31 29075.38 2051.70 o -3 3 2 6612.59 8403.63 449.76 o -1 3 2 4286.70 4653.23 216.30 o 1 3 2 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6242.71 421.76 o -1 5 2 13977.78 13073.03 551.60 o 1 5 2 617.57 685.93 30.59 o 3 5 2 18693.10 27887.90 1799.41 o 5 5 2 7408.54 6834.46 353.27 o 7 5 2 14657.11 14549.49 294.62 o 9 5 2 2390.10 2567.73 237.23 o 11 5 2 2877.61 3235.21 220.52 o 13 5 2 3288.56 3487.05 252.41 o 15 5 2 3264.06 2401.59 145.18 o -16 6 2 100.72 123.94 58.66 o -14 6 2 41.56 38.70 37.34 o -12 6 2 2808.29 2632.42 232.46 o -10 6 2 727.16 1208.12 189.21 o -8 6 2 1078.81 1151.50 69.50 o -6 6 2 239.52 249.79 19.31 o -4 6 2 3750.76 4351.18 359.40 o -2 6 2 651.84 654.88 51.40 o 0 6 2 868.81 1045.94 41.30 o 2 6 2 5194.29 5186.70 143.68 o 4 6 2 8808.40 8707.54 192.23 o 6 6 2 4395.76 4892.57 230.71 o 8 6 2 6870.31 6955.29 208.83 o 10 6 2 6117.17 7130.03 592.10 o 12 6 2 6163.68 5593.32 98.54 o 14 6 2 3585.14 2273.88 299.13 o -13 7 2 161.04 328.10 87.00 o -11 7 2 3912.90 3610.82 86.28 o -9 7 2 4386.00 4904.86 258.66 o -7 7 2 4692.61 4248.39 281.09 o -5 7 2 5216.08 4959.03 296.19 o -3 7 2 4484.58 5416.74 199.78 o -1 7 2 592.86 603.28 31.55 o 1 7 2 185.24 154.13 10.17 o 3 7 2 12319.71 11946.72 497.62 o 5 7 2 973.98 862.36 30.92 o 7 7 2 110.41 107.11 11.59 o 9 7 2 5092.50 5817.69 390.85 o 11 7 2 5747.40 6041.34 675.75 o 13 7 2 544.40 820.83 71.10 o -12 8 2 2605.05 4153.53 101.83 o -10 8 2 7.00 696.44 339.72 o -8 8 2 2523.14 2172.69 82.12 o -6 8 2 788.30 912.62 28.05 o -4 8 2 2164.36 1939.25 81.37 o -2 8 2 242.14 199.22 14.17 o 0 8 2 9983.45 11381.33 462.71 o 2 8 2 443.01 471.81 23.97 o 4 8 2 4182.51 3952.32 165.67 o 6 8 2 2279.94 2617.09 76.91 o 8 8 2 9180.80 8925.00 310.08 o 10 8 2 901.45 870.64 71.11 o 12 8 2 2193.50 1730.16 196.60 o -11 9 2 1140.58 1160.82 53.60 o -9 9 2 5404.10 5829.29 81.44 o -7 9 2 2629.24 3149.18 180.52 o -5 9 2 920.83 1020.43 30.85 o -3 9 2 587.89 718.97 39.15 o -1 9 2 6730.96 6299.55 199.80 o 1 9 2 1413.40 1395.73 50.32 o 3 9 2 10130.07 12274.22 810.55 o 5 9 2 4335.69 3728.02 140.65 o 7 9 2 6432.92 7264.69 741.15 o 9 9 2 967.12 913.89 95.33 o -8 10 2 2192.69 2273.93 133.03 o -6 10 2 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