#------------------------------------------------------------------------------ #$Date: 2021-10-14 05:30:14 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269940 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243938.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_2243938 _cell_angle_alpha 90.000 _cell_angle_beta 113.766 _cell_angle_gamma 90.000 _cell_length_a 19.9442 _cell_length_b 8.6307 _cell_length_c 16.2083 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7621 _cod_data_source_file hb79882sup3.hkl _cod_data_source_block 2 _shelx_title ' ip2-2546 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.45 _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 11868.25 11583.95 298.36 o 4 0 0 10103.88 10402.61 271.08 o 6 0 0 115916.13 108327.34 603.07 o 10 0 0 14276.24 11616.50 148.22 o 12 0 0 37704.27 36462.58 232.34 o 14 0 0 26635.48 24904.84 185.85 o 16 0 0 31715.36 31323.45 209.68 o 18 0 0 50734.28 48923.51 277.48 o 20 0 0 9171.61 9167.01 133.89 o 22 0 0 13173.33 13272.94 151.87 o 1 1 0 213.80 408.86 171.73 o 3 1 0 78.54 51.93 80.67 o 5 1 0 1382.95 1401.56 85.57 o 7 1 0 1463.99 1428.54 112.55 o 9 1 0 794.38 867.59 73.58 o 11 1 0 305.68 320.47 68.43 o 13 1 0 523.91 511.40 113.74 o 15 1 0 1953.53 2038.90 105.89 o 17 1 0 229.70 344.49 73.61 o 19 1 0 71.61 39.16 83.22 o 21 1 0 0.40 -10.89 78.85 o 23 1 0 0.59 31.59 66.90 o 0 2 0 37602.81 38359.00 423.07 o 4 2 0 46923.16 46323.93 178.56 o 6 2 0 13420.10 12547.59 92.70 o 8 2 0 93398.27 91933.27 2692.47 o 10 2 0 83073.60 84783.55 2481.34 o 12 2 0 11832.68 11251.63 334.85 o 14 2 0 15089.77 15385.42 253.13 o 16 2 0 37250.41 36794.09 835.24 o 18 2 0 7674.70 7841.25 77.43 o 20 2 0 11147.48 11602.80 235.15 o 22 2 0 5477.17 5557.45 77.24 o 1 3 0 19020.11 18781.04 95.85 o 3 3 0 19762.00 19596.46 94.37 o 5 3 0 20518.16 20023.38 138.93 o 7 3 0 10235.70 9812.37 172.78 o 9 3 0 8210.33 7948.82 130.45 o 11 3 0 3691.20 3399.88 100.14 o 13 3 0 4303.31 4330.77 145.02 o 15 3 0 2244.00 2380.57 105.82 o 17 3 0 3256.52 3218.64 114.69 o 19 3 0 1595.09 1649.46 65.28 o 21 3 0 1170.36 1232.98 67.42 o 23 3 0 1493.60 1490.94 86.94 o 0 4 0 11115.77 13669.83 382.64 o 2 4 0 4767.47 5336.70 59.55 o 4 4 0 20475.16 21488.82 129.19 o 6 4 0 17029.60 17046.09 140.49 o 8 4 0 540.44 700.63 57.08 o 10 4 0 9748.62 9775.25 109.13 o 12 4 0 17347.44 17421.79 472.75 o 14 4 0 4695.37 4571.00 88.79 o 16 4 0 14.11 546.57 60.02 o 18 4 0 1609.63 1598.62 116.28 o 20 4 0 2325.45 2493.21 75.61 o 22 4 0 24.39 63.73 80.13 o 1 5 0 30791.80 30324.20 153.62 o 3 5 0 40420.46 40677.00 191.66 o 5 5 0 22174.77 21549.15 392.78 o 7 5 0 32438.40 31732.43 325.64 o 9 5 0 35070.97 34620.97 417.78 o 11 5 0 20519.67 20136.58 185.04 o 13 5 0 12399.95 12031.44 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9 0 5086.47 5019.67 79.02 o 3 9 0 8431.62 8401.80 138.96 o 5 9 0 5106.82 5122.08 88.23 o 7 9 0 1599.81 1766.93 72.45 o 9 9 0 3141.54 3072.72 74.60 o 11 9 0 3994.51 3722.77 79.27 o 13 9 0 2309.49 2208.14 75.44 o 0 10 0 7.31 111.18 82.01 o 2 10 0 569.45 580.56 59.46 o 4 10 0 1492.97 1610.36 63.06 o 6 10 0 317.34 325.79 74.16 o 8 10 0 14.56 94.48 74.14 o 10 10 0 411.55 510.85 76.94 o 1 11 0 124.26 133.77 69.04 o 3 11 0 232.32 244.86 66.56 o 5 11 0 1.73 52.30 81.20 o -23 1 1 793.13 962.66 70.71 o -21 1 1 820.85 968.92 64.67 o -19 1 1 1344.62 1483.28 80.30 o -17 1 1 9006.98 9039.62 248.21 o -15 1 1 39.21 938.17 77.02 o -13 1 1 3167.62 3450.70 131.26 o -11 1 1 8285.92 8602.41 318.01 o -9 1 1 371.81 650.79 81.96 o -7 1 1 919.51 1367.86 103.03 o -5 1 1 14402.94 14177.93 162.63 o -3 1 1 1637.77 1171.98 427.26 o -1 1 1 15219.56 14774.61 7936.46 o 1 1 1 25830.76 24026.11 12970.46 o 3 1 1 12272.02 11710.39 244.47 o 5 1 1 42710.72 41794.95 233.93 o 7 1 1 1685.10 1685.05 65.42 o 9 1 1 180.45 428.33 59.39 o 11 1 1 5572.73 5583.43 183.23 o 13 1 1 3789.93 3762.90 90.68 o 15 1 1 89.76 196.76 71.12 o 17 1 1 1678.27 1649.38 126.59 o 19 1 1 1050.80 1222.41 92.73 o 21 1 1 755.17 853.99 80.09 o 23 1 1 453.33 487.85 84.83 o -24 2 1 898.75 928.67 123.85 o -22 2 1 1656.08 1797.64 71.04 o -20 2 1 6335.35 6496.18 144.15 o -18 2 1 5471.34 5507.45 173.97 o -16 2 1 930.66 1404.47 64.13 o -14 2 1 6709.63 6763.05 276.41 o -12 2 1 8199.47 7673.52 265.22 o -10 2 1 20869.37 20943.29 502.13 o -8 2 1 5850.50 5503.81 131.14 o -6 2 1 17714.21 16785.47 192.55 o -4 2 1 10763.29 10766.37 134.27 o -2 2 1 19374.02 19736.47 143.39 o 0 2 1 17521.38 17673.47 112.31 o 2 2 1 20557.44 20084.74 157.49 o 4 2 1 23967.32 22771.76 121.27 o 6 2 1 18036.44 17345.60 121.22 o 8 2 1 47703.28 48943.34 1152.11 o 10 2 1 7949.67 7832.90 85.54 o 12 2 1 7289.70 7204.34 228.52 o 14 2 1 4249.12 4176.14 185.50 o 16 2 1 4487.65 5188.99 99.90 o 18 2 1 1013.45 1041.36 77.10 o 20 2 1 438.92 569.36 113.23 o 22 2 1 2271.66 2421.52 73.43 o 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195.71 o -6 4 1 11702.99 11070.37 143.47 o -4 4 1 40151.73 41604.80 127.51 o -2 4 1 12502.88 12628.09 165.19 o 0 4 1 9012.77 8701.56 67.86 o 2 4 1 28387.47 29099.02 272.93 o 4 4 1 3206.80 2808.35 58.76 o 6 4 1 31410.32 31505.02 251.23 o 8 4 1 7335.48 6606.22 186.35 o 10 4 1 15717.54 15652.94 192.49 o 12 4 1 2240.71 2417.56 72.30 o 14 4 1 26246.60 26730.21 660.52 o 16 4 1 1433.94 1591.25 58.63 o 18 4 1 2956.09 3136.13 71.35 o 20 4 1 1939.16 2030.64 70.27 o -21 5 1 932.28 1010.25 71.57 o -19 5 1 2205.07 2149.84 70.41 o -17 5 1 1091.05 1289.05 67.05 o -15 5 1 3186.90 3046.06 73.24 o -13 5 1 1578.33 1597.62 64.60 o -11 5 1 7796.88 7519.23 115.71 o -9 5 1 13812.35 13662.49 155.34 o -7 5 1 12487.50 12711.88 308.81 o -5 5 1 2823.68 2674.12 51.31 o -3 5 1 18884.27 19383.78 204.79 o -1 5 1 8309.52 8548.87 78.35 o 1 5 1 1294.86 1187.46 48.90 o 3 5 1 9197.99 9480.42 136.33 o 5 5 1 779.23 764.22 57.08 o 7 5 1 4638.51 4379.79 105.49 o 9 5 1 7343.44 7204.83 74.71 o 11 5 1 6944.97 6587.33 66.00 o 13 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51.03 o 1 7 1 214.87 249.01 46.78 o 3 7 1 1442.86 1381.15 52.32 o 5 7 1 1715.41 1570.68 61.59 o 7 7 1 2742.25 2602.98 60.53 o 9 7 1 11.55 113.54 62.73 o 11 7 1 821.81 815.53 60.94 o 13 7 1 184.27 288.63 61.56 o 15 7 1 104.15 193.66 61.40 o 17 7 1 60.15 161.20 71.82 o -16 8 1 763.53 828.66 76.65 o -14 8 1 176.47 204.25 69.74 o -12 8 1 214.02 260.54 70.08 o -10 8 1 984.84 924.77 67.14 o -8 8 1 10018.49 9675.33 157.81 o -6 8 1 823.57 946.43 54.49 o -4 8 1 83.68 139.49 46.62 o -2 8 1 2314.76 2269.75 56.92 o 0 8 1 4544.08 4464.08 58.26 o 2 8 1 160.00 216.63 51.60 o 4 8 1 469.70 515.41 53.90 o 6 8 1 1236.10 1169.14 63.52 o 8 8 1 137.70 289.09 64.15 o 10 8 1 2681.57 2711.20 85.33 o 12 8 1 914.59 846.67 64.03 o 14 8 1 268.92 327.66 63.96 o 16 8 1 311.13 351.65 68.43 o -13 9 1 1147.35 1104.80 75.55 o -11 9 1 2150.86 2087.81 121.78 o -9 9 1 3753.47 3457.63 71.47 o -7 9 1 2206.18 2266.36 58.08 o -5 9 1 3275.85 3115.31 60.01 o -3 9 1 1165.38 1171.42 58.47 o -1 9 1 4410.48 4541.87 69.19 o 1 9 1 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144.89 o 0 0 2 1766.18 1631.30 157.51 o 2 0 2 6155.57 5570.47 141.37 o 4 0 2 8179.71 7578.47 337.97 o 6 0 2 2331.94 2662.23 128.85 o 8 0 2 4187.43 4158.33 306.13 o 10 0 2 262.13 325.44 79.36 o 12 0 2 95.92 98.98 113.59 o 14 0 2 160.22 122.84 97.81 o 16 0 2 102.72 102.74 100.71 o 18 0 2 388.39 398.69 129.20 o 20 0 2 26.78 20.15 108.35 o 22 0 2 12.76 -38.33 141.75 o -23 1 2 9022.11 9276.39 83.61 o -21 1 2 12265.41 12117.80 396.74 o -19 1 2 18748.73 18693.38 379.78 o -17 1 2 24246.35 24144.34 138.10 o -15 1 2 43043.79 43295.91 1418.71 o -13 1 2 40132.35 40578.86 1685.31 o -11 1 2 59463.74 61739.73 4223.23 o -9 1 2 80450.66 77736.81 940.44 o -7 1 2 133224.33 131827.27 1915.19 o -5 1 2 138547.03 144043.27 5976.75 o -1 1 2 29943.31 29462.16 15821.29 o 1 1 2 97694.74 67742.95 25806.15 o 3 1 2 163580.20 147860.72 812.22 o 5 1 2 156067.89 153289.00 4122.62 o 7 1 2 55789.85 52273.71 1419.05 o 9 1 2 51624.94 49314.19 1437.29 o 11 1 2 70327.41 67870.22 2496.73 o 13 1 2 73197.21 73034.02 2702.13 o 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