#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:13:08 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244225.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_2244225 _cell_angle_alpha 90.000 _cell_angle_beta 117.974 _cell_angle_gamma 90.000 _cell_length_a 23.2820 _cell_length_b 5.1926 _cell_length_c 17.7380 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file pk2681Isup2.hkl _cod_data_source_block I _shelx_title ' 103_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.68 _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 53086.38 59367.12 2135.78 o 4 0 0 18391.99 19468.82 243.04 o 6 0 0 81921.63 83024.16 599.31 o 8 0 0 31098.29 30648.34 129.48 o 10 0 0 11.63 11.09 5.92 o 12 0 0 40627.80 40688.64 663.75 o 14 0 0 52675.45 51766.24 958.22 o 16 0 0 10981.58 10641.33 144.04 o 18 0 0 2690.62 2498.23 53.91 o 20 0 0 19825.83 18992.45 751.99 o 22 0 0 5448.62 5540.18 306.21 o 24 0 0 109.76 107.90 20.48 o 1 1 0 295.16 303.76 11.80 o 3 1 0 7767.16 8292.65 75.31 o 5 1 0 2686.80 2764.96 26.81 o 7 1 0 300.18 273.91 8.34 o 9 1 0 743.70 745.63 14.36 o 11 1 0 3458.16 3743.05 49.25 o 13 1 0 48.66 27.95 5.21 o 15 1 0 348.17 365.28 11.10 o 17 1 0 19.04 21.32 6.55 o 19 1 0 9.47 8.14 6.73 o 21 1 0 692.17 676.25 20.22 o 23 1 0 684.59 680.44 41.85 o 0 2 0 67706.80 68865.30 620.65 o 2 2 0 13936.70 14145.92 155.52 o 4 2 0 2347.11 2369.21 35.33 o 6 2 0 26009.40 26575.01 223.38 o 8 2 0 14354.72 13527.51 159.30 o 10 2 0 1127.90 1071.16 18.65 o 12 2 0 10668.48 10624.01 170.03 o 14 2 0 18675.56 18429.25 216.09 o 16 2 0 2614.82 2425.48 46.34 o 18 2 0 5706.79 5447.49 128.25 o 20 2 0 5924.08 5817.19 178.42 o 22 2 0 2343.98 2423.60 91.50 o 1 3 0 13092.50 13549.25 151.47 o 3 3 0 17.24 21.09 4.82 o 5 3 0 1060.61 1060.28 19.65 o 7 3 0 5774.07 5960.93 78.61 o 9 3 0 969.18 973.70 22.09 o 11 3 0 1695.45 1658.08 30.39 o 13 3 0 1062.91 1026.24 33.27 o 15 3 0 812.01 932.37 58.58 o 17 3 0 1246.94 1278.80 65.16 o 19 3 0 391.93 392.03 20.92 o 21 3 0 1365.88 1421.40 31.97 o 0 4 0 2302.07 2549.08 47.25 o 2 4 0 420.10 523.75 43.92 o 4 4 0 670.48 734.28 20.65 o 6 4 0 6.06 15.03 8.14 o 8 4 0 14.84 16.48 11.47 o 10 4 0 693.91 662.12 44.24 o 12 4 0 554.78 565.39 24.21 o 14 4 0 1286.55 1307.23 45.29 o 16 4 0 486.94 448.81 26.29 o 18 4 0 191.47 216.90 73.84 o 1 5 0 4418.24 4757.33 290.83 o 3 5 0 1935.83 1868.43 69.03 o 5 5 0 27.15 38.93 12.93 o 7 5 0 8775.33 8687.38 259.18 o 9 5 0 1859.24 1866.87 84.40 o 11 5 0 3.62 8.10 10.97 o 13 5 0 4252.15 4038.88 137.69 o 0 6 0 1013.43 1055.84 68.60 o 2 6 0 238.85 257.50 33.84 o 4 6 0 226.57 217.54 28.33 o 6 6 0 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23770.14 313.66 o -10 2 1 5728.94 5590.01 65.17 o -8 2 1 2507.13 2750.70 33.42 o -6 2 1 7273.68 7233.85 89.70 o -4 2 1 632.69 479.87 12.95 o -2 2 1 642.23 847.50 18.29 o 0 2 1 13418.93 13193.70 75.21 o 2 2 1 11681.92 10389.96 119.47 o 4 2 1 13282.88 12980.05 142.79 o 6 2 1 2126.74 2282.15 28.81 o 8 2 1 16809.78 17395.18 202.39 o 10 2 1 9190.81 8903.29 116.80 o 12 2 1 1490.36 1434.16 29.73 o 14 2 1 683.23 692.97 17.74 o 16 2 1 10437.69 10059.88 145.25 o 18 2 1 3015.60 3007.73 78.03 o 20 2 1 19.09 20.25 11.10 o 22 2 1 5621.01 5618.18 208.39 o -21 3 1 1975.05 2105.19 81.84 o -19 3 1 1847.37 1817.55 59.51 o -17 3 1 525.43 495.47 26.51 o -15 3 1 1387.72 1441.27 92.63 o -13 3 1 5326.16 5589.14 126.36 o -11 3 1 314.67 311.23 13.01 o -9 3 1 2039.07 2098.89 39.22 o -7 3 1 3235.87 3228.87 50.33 o -5 3 1 3061.50 2954.50 38.33 o -3 3 1 13.37 34.51 8.55 o -1 3 1 1767.77 1941.91 29.47 o 1 3 1 6881.85 7040.36 85.94 o 3 3 1 165.63 134.40 6.93 o 5 3 1 1849.56 1866.81 29.87 o 7 3 1 2739.89 2702.16 43.87 o 9 3 1 1859.67 1815.38 37.48 o 11 3 1 235.80 245.63 12.49 o 13 3 1 39.22 34.12 9.19 o 15 3 1 190.97 173.77 12.62 o 17 3 1 82.24 84.37 12.84 o 19 3 1 122.56 102.14 15.35 o 21 3 1 34.74 46.83 12.21 o -18 4 1 7698.77 8014.20 477.29 o -16 4 1 3716.14 3927.37 137.68 o -14 4 1 531.30 541.58 23.73 o -12 4 1 13626.62 13456.00 317.51 o -10 4 1 25023.44 25239.60 331.41 o -8 4 1 242.04 257.27 13.35 o -6 4 1 13277.38 13096.58 109.67 o -4 4 1 18568.54 18497.76 222.66 o -2 4 1 10615.90 10690.88 114.81 o 0 4 1 3667.87 3728.59 56.76 o 2 4 1 19347.03 18723.50 232.56 o 4 4 1 26229.49 26164.29 320.54 o 6 4 1 210.26 226.20 11.56 o 8 4 1 15480.28 15367.70 350.71 o 10 4 1 25183.21 25438.07 540.63 o 12 4 1 3887.12 3759.56 100.19 o 14 4 1 1650.05 1711.60 57.45 o 16 4 1 11583.48 11956.21 365.05 o 18 4 1 3393.57 3399.89 55.93 o -15 5 1 16.62 16.08 13.11 o -13 5 1 106.89 114.78 19.59 o -11 5 1 16.73 25.59 16.68 o -9 5 1 461.77 395.37 23.20 o -7 5 1 0.90 3.10 13.14 o -5 5 1 3.63 1.05 11.63 o -3 5 1 159.54 209.29 25.16 o -1 5 1 64.33 62.14 14.16 o 1 5 1 427.80 393.99 24.04 o 3 5 1 1051.96 966.70 43.30 o 5 5 1 796.49 831.39 43.47 o 7 5 1 7.75 16.73 26.10 o 9 5 1 667.25 682.09 41.45 o 11 5 1 11.34 9.86 16.93 o 13 5 1 169.10 174.12 15.57 o -6 6 1 2085.08 2204.42 69.27 o -4 6 1 7083.87 7636.70 531.68 o -2 6 1 3332.13 3955.25 566.49 o 0 6 1 1751.63 1708.01 70.48 o 2 6 1 7815.07 7951.41 348.88 o 4 6 1 12558.83 12871.65 162.25 o 6 6 1 1.18 4.49 15.25 o -24 0 2 1906.03 1967.85 76.91 o -22 0 2 8255.42 8523.03 329.76 o -20 0 2 2958.31 2840.64 84.29 o -18 0 2 107.94 129.67 9.62 o -16 0 2 3377.02 3360.33 79.90 o -14 0 2 1605.12 1544.90 49.36 o -12 0 2 5147.65 6046.61 113.01 o -10 0 2 29738.50 29767.55 445.66 o -8 0 2 91357.28 93984.79 703.82 o -6 0 2 54418.35 58588.84 547.37 o -4 0 2 69070.26 71681.48 964.27 o -2 0 2 95364.84 90385.62 743.42 o 0 0 2 8227.72 8915.40 73.02 o 2 0 2 3214.94 3524.00 43.67 o 4 0 2 111437.95 109895.68 543.27 o 6 0 2 61377.68 60561.84 472.93 o 8 0 2 641.15 503.39 16.67 o 10 0 2 37892.44 38584.97 582.11 o 12 0 2 45127.39 44991.68 752.59 o 14 0 2 23142.11 22552.27 291.14 o 16 0 2 9892.48 9933.32 183.56 o 18 0 2 13608.87 13135.11 395.21 o 20 0 2 6354.10 6444.46 278.75 o 22 0 2 199.77 236.75 31.68 o -25 1 2 870.14 918.91 27.25 o -23 1 2 982.57 963.25 35.27 o -21 1 2 1048.78 1052.12 41.56 o -19 1 2 1359.57 1300.26 50.87 o -17 1 2 459.63 452.02 11.77 o -15 1 2 259.44 258.62 10.72 o -13 1 2 723.40 685.23 15.22 o -11 1 2 9629.43 10187.49 88.83 o -9 1 2 5770.91 5712.22 73.49 o -7 1 2 81.47 230.00 30.23 o -5 1 2 2269.65 2279.88 25.93 o -3 1 2 35.62 32.29 7.00 o -1 1 2 11152.89 11192.79 87.00 o 1 1 2 3371.08 3693.75 33.28 o 3 1 2 6422.26 6510.20 43.74 o 5 1 2 6102.97 5980.96 40.80 o 7 1 2 1077.32 1214.95 20.42 o 9 1 2 2911.65 3130.20 43.60 o 11 1 2 28.65 34.98 4.74 o 13 1 2 436.61 453.08 44.23 o 15 1 2 471.90 480.17 12.39 o 17 1 2 336.90 314.26 16.12 o 19 1 2 196.17 193.09 15.29 o 21 1 2 150.28 153.07 15.86 o 23 1 2 106.81 114.17 20.82 o -24 2 2 177.05 195.22 19.62 o 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60.45 o -3 3 2 31731.58 31836.72 359.98 o -1 3 2 6756.16 6778.64 84.34 o 1 3 2 36.91 46.13 5.52 o 3 3 2 6654.40 6463.88 74.81 o 5 3 2 10491.29 10620.77 133.98 o 7 3 2 697.04 666.98 17.11 o 9 3 2 9601.23 9057.82 109.84 o 11 3 2 5040.84 4942.66 46.71 o 13 3 2 3138.01 3059.60 76.67 o 15 3 2 46.55 65.24 10.95 o 17 3 2 1317.41 1185.86 51.60 o 19 3 2 109.66 112.12 13.00 o -20 4 2 106.64 105.48 17.09 o -18 4 2 19.21 26.92 14.08 o -16 4 2 877.19 900.89 46.02 o -14 4 2 323.23 362.30 21.39 o -12 4 2 7.14 25.16 21.95 o -10 4 2 416.50 400.85 34.55 o -8 4 2 5587.43 5629.93 54.51 o -6 4 2 0.46 13.37 9.20 o -4 4 2 713.13 702.05 18.47 o -2 4 2 52.75 62.42 8.33 o 0 4 2 378.29 379.83 14.46 o 2 4 2 1223.02 1266.07 26.62 o 4 4 2 27.44 42.36 10.75 o 6 4 2 1788.14 1903.73 36.71 o 8 4 2 1741.03 1747.67 69.32 o 10 4 2 28.60 32.71 13.54 o 12 4 2 1992.93 1792.23 48.86 o 14 4 2 2188.93 2073.71 70.70 o 16 4 2 1.18 5.03 12.93 o -15 5 2 1848.51 2013.36 67.27 o -13 5 2 1523.09 1557.84 84.78 o -11 5 2 11575.76 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18864.74 106.52 o 3 1 3 1293.19 1538.30 18.00 o 5 1 3 1339.17 937.67 16.98 o 7 1 3 33697.22 33405.68 248.77 o 9 1 3 2477.75 2375.45 35.12 o 11 1 3 4102.87 3976.88 62.76 o 13 1 3 19538.44 18900.31 207.22 o 15 1 3 3282.02 3054.22 42.69 o 17 1 3 158.63 163.61 10.48 o 19 1 3 2633.85 2604.27 94.86 o 21 1 3 6049.15 5162.48 359.38 o -24 2 3 268.64 307.77 17.15 o -22 2 3 1685.42 1648.73 60.36 o -20 2 3 1907.85 1963.80 54.56 o -18 2 3 661.61 637.08 30.23 o -16 2 3 1646.75 1591.40 41.33 o -14 2 3 4357.72 4452.14 89.06 o -12 2 3 365.55 391.27 11.12 o -10 2 3 3734.70 3895.56 55.50 o -8 2 3 3766.21 3836.00 44.65 o -6 2 3 53.78 102.29 7.30 o -4 2 3 339.18 525.59 13.75 o -2 2 3 7754.80 8186.35 112.68 o 0 2 3 667.76 549.30 13.81 o 2 2 3 4124.94 4154.47 57.01 o 4 2 3 2189.17 2299.12 30.44 o 6 2 3 3727.77 3606.12 50.52 o 8 2 3 476.64 342.71 9.83 o 10 2 3 1739.25 1904.95 36.26 o 12 2 3 1289.16 1245.38 21.40 o 14 2 3 5899.10 5890.25 90.08 o 16 2 3 1861.35 1899.31 62.81 o 18 2 3 148.54 169.41 14.37 o 20 2 3 3991.77 4066.37 164.67 o -23 3 3 1971.89 1929.14 47.34 o -21 3 3 4239.13 4162.67 120.99 o -19 3 3 232.28 256.92 15.19 o -17 3 3 4443.26 4501.92 114.35 o -15 3 3 9949.37 9740.49 180.02 o -13 3 3 338.02 360.90 14.78 o -11 3 3 147.87 186.09 13.60 o -9 3 3 6032.79 6262.06 102.44 o -7 3 3 6823.38 6920.39 91.56 o -5 3 3 187.40 222.17 8.87 o -3 3 3 25283.50 26782.78 280.78 o -1 3 3 18719.94 18937.97 200.71 o 1 3 3 2597.27 2514.43 35.53 o 3 3 3 1411.43 1481.49 28.04 o 5 3 3 8056.46 8025.80 113.67 o 7 3 3 1916.91 1857.81 38.90 o 9 3 3 1028.83 1016.34 21.63 o 11 3 3 7715.57 7418.43 102.99 o 13 3 3 4645.65 4278.37 107.04 o 15 3 3 17.55 26.70 10.69 o 17 3 3 727.74 713.64 30.56 o 19 3 3 1182.47 1262.03 56.33 o -20 4 3 1141.38 1125.96 32.35 o -18 4 3 1207.03 1282.10 79.42 o -16 4 3 259.56 320.85 160.73 o -14 4 3 8911.55 9653.94 250.90 o -12 4 3 8524.85 8884.47 211.26 o -10 4 3 87.11 106.95 12.89 o -8 4 3 226.02 243.95 14.15 o -6 4 3 7640.91 7435.50 68.29 o -4 4 3 2030.46 2041.20 28.95 o -2 4 3 2077.65 2097.61 50.55 o 0 4 3 18110.98 18054.07 242.41 o 2 4 3 20250.38 20300.60 332.95 o 4 4 3 2318.33 2306.07 61.66 o 6 4 3 3751.80 3684.31 63.22 o 8 4 3 10548.48 10339.98 233.17 o 10 4 3 1610.11 1567.76 47.24 o 12 4 3 588.57 639.36 22.48 o 14 4 3 12591.49 12410.41 359.89 o 16 4 3 5960.96 6205.05 224.63 o -15 5 3 116.33 153.60 16.14 o -13 5 3 462.02 493.56 34.59 o -11 5 3 1.99 30.46 34.60 o -9 5 3 94.13 63.09 17.40 o -7 5 3 67.31 70.58 16.75 o -5 5 3 341.17 324.06 25.17 o -3 5 3 33.07 33.62 14.35 o -1 5 3 5.17 4.51 11.59 o 1 5 3 304.36 329.65 24.67 o 3 5 3 135.71 164.95 22.92 o 5 5 3 22.85 23.10 13.62 o 7 5 3 898.02 818.80 46.07 o 9 5 3 19.24 19.17 13.86 o 11 5 3 819.39 810.41 27.73 o -6 6 3 4845.80 5090.11 96.27 o -4 6 3 2320.96 2593.17 113.45 o -2 6 3 24.62 35.89 15.43 o 0 6 3 9408.77 9320.85 404.27 o 2 6 3 7304.91 7194.51 283.74 o 4 6 3 81.91 59.08 19.14 o -26 0 4 351.54 382.35 23.07 o -24 0 4 374.15 424.70 44.76 o -22 0 4 160.54 178.60 18.88 o -20 0 4 438.23 481.18 27.51 o -18 0 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