#------------------------------------------------------------------------------ #$Date: 2019-01-12 02:25:51 +0200 (Sat, 12 Jan 2019) $ #$Revision: 213009 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/04/1550458.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_1550458 _cell_angle_alpha 90.000 _cell_angle_beta 105.324 _cell_angle_gamma 90.000 _cell_length_a 11.7085 _cell_length_b 16.9319 _cell_length_c 15.2399 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file sj4198Isup2.hkl _cod_data_source_block I _shelx_title ' ks1005m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1632.52 1992.26 70.73 o 4 0 0 119224.78 109484.57 541.22 o 6 0 0 36869.21 35638.68 210.23 o 8 0 0 4235.89 4203.06 116.62 o 10 0 0 16272.47 15727.64 159.36 o 12 0 0 106.21 144.28 46.46 o 14 0 0 2244.53 2308.69 62.56 o 1 1 0 19.82 37.55 27.62 o 2 1 0 14187.13 14670.78 91.69 o 3 1 0 7588.66 8300.62 62.89 o 4 1 0 15284.92 15017.18 149.79 o 5 1 0 91.84 143.26 27.03 o 6 1 0 13044.77 12339.61 122.13 o 7 1 0 2873.59 2749.08 37.54 o 8 1 0 4120.38 4145.19 49.21 o 9 1 0 442.03 418.73 29.32 o 10 1 0 74.61 88.37 30.26 o 11 1 0 9.15 2.48 30.97 o 12 1 0 6219.90 6198.41 49.19 o 13 1 0 82.03 95.46 34.92 o 14 1 0 97.19 129.49 37.68 o 0 2 0 44317.51 43607.51 1036.26 o 1 2 0 4907.67 5431.21 54.92 o 2 2 0 17855.22 19204.19 99.17 o 3 2 0 1285.97 1331.87 29.12 o 4 2 0 4201.89 3739.86 38.60 o 5 2 0 2433.21 2568.15 33.57 o 6 2 0 25126.40 24463.57 252.32 o 7 2 0 361.46 364.45 27.51 o 8 2 0 8469.82 8067.22 113.03 o 9 2 0 1535.81 1535.85 39.50 o 10 2 0 7347.23 7132.39 112.22 o 11 2 0 315.15 318.73 31.77 o 12 2 0 343.66 326.14 33.74 o 13 2 0 25.58 30.78 34.98 o 14 2 0 1925.73 2006.76 44.23 o 1 3 0 220.97 438.81 24.59 o 2 3 0 22779.58 23151.88 92.50 o 3 3 0 9412.47 10583.78 59.16 o 4 3 0 13943.59 13496.11 77.09 o 5 3 0 1190.11 1081.73 25.44 o 6 3 0 14018.84 13804.61 113.02 o 7 3 0 2799.02 2766.08 42.85 o 8 3 0 2329.23 2264.50 36.12 o 9 3 0 49.74 61.21 29.24 o 10 3 0 29.48 48.12 29.66 o 11 3 0 6.79 16.93 27.04 o 12 3 0 3388.34 3400.42 46.75 o 13 3 0 269.52 247.45 35.31 o 14 3 0 55.84 88.64 39.17 o 0 4 0 150072.84 120574.20 4428.52 o 1 4 0 1889.25 2012.23 29.72 o 2 4 0 122.38 127.08 18.40 o 3 4 0 12.94 18.67 18.24 o 4 4 0 13108.97 13000.27 79.09 o 5 4 0 1576.78 1529.27 24.78 o 6 4 0 12184.11 12019.15 74.99 o 7 4 0 750.24 759.67 22.29 o 8 4 0 6.66 23.06 23.60 o 9 4 0 2683.36 2661.34 37.13 o 10 4 0 4037.17 3903.08 47.88 o 11 4 0 292.74 293.54 31.40 o 12 4 0 1742.73 1699.89 38.19 o 13 4 0 47.97 47.15 36.84 o 14 4 0 578.18 516.62 39.12 o 1 5 0 1619.64 1583.21 27.21 o 2 5 0 13178.04 13377.66 54.01 o 3 5 0 2686.96 2651.36 28.46 o 4 5 0 11373.94 11025.64 72.91 o 5 5 0 1320.04 1426.00 24.07 o 6 5 0 430.58 302.63 20.80 o 7 5 0 376.31 344.48 22.11 o 8 5 0 5593.57 5666.90 51.82 o 9 5 0 15.27 22.51 24.13 o 10 5 0 1540.32 1498.98 34.47 o 11 5 0 0.05 9.21 32.18 o 12 5 0 2089.21 2115.55 36.63 o 13 5 0 87.24 74.17 37.18 o 14 5 0 509.42 509.61 36.79 o 0 6 0 1768.10 1872.56 35.42 o 1 6 0 10216.55 10651.97 63.55 o 2 6 0 939.47 993.84 20.98 o 3 6 0 42.31 38.36 17.54 o 4 6 0 67.08 115.20 16.93 o 5 6 0 5002.80 5022.90 46.70 o 6 6 0 3045.07 2925.28 28.75 o 7 6 0 527.89 498.37 21.39 o 8 6 0 1471.34 1415.65 25.48 o 9 6 0 1057.40 985.08 26.86 o 10 6 0 1368.22 1319.54 28.10 o 11 6 0 811.65 835.47 35.15 o 12 6 0 6.32 7.39 33.63 o 13 6 0 149.87 166.09 35.94 o 14 6 0 179.75 191.45 41.11 o 1 7 0 4873.12 5407.92 39.32 o 2 7 0 3549.91 3215.88 31.67 o 3 7 0 448.77 428.22 18.84 o 4 7 0 2056.50 1939.32 23.94 o 5 7 0 104.92 74.51 17.94 o 6 7 0 32.07 41.08 17.04 o 7 7 0 1.30 6.75 18.99 o 8 7 0 402.82 383.77 22.53 o 9 7 0 365.34 397.32 24.22 o 10 7 0 3893.94 3786.74 42.82 o 11 7 0 178.87 171.85 30.86 o 12 7 0 1408.50 1470.58 39.62 o 13 7 0 976.17 937.09 35.92 o 14 7 0 1482.99 1336.49 50.49 o 0 8 0 569.25 408.42 25.62 o 1 8 0 2.57 11.40 16.24 o 2 8 0 32.59 59.10 18.37 o 3 8 0 658.10 655.21 19.74 o 4 8 0 47.97 59.39 18.24 o 5 8 0 2.60 8.74 17.16 o 6 8 0 2640.00 2651.61 25.70 o 7 8 0 2101.54 2083.32 26.22 o 8 8 0 2467.41 2240.71 26.41 o 9 8 0 1287.37 1236.98 26.01 o 10 8 0 239.46 250.81 25.97 o 11 8 0 238.20 229.01 25.16 o 12 8 0 586.37 592.63 33.64 o 13 8 0 65.49 69.79 33.61 o 1 9 0 352.83 508.09 19.14 o 2 9 0 2667.38 2552.04 24.31 o 3 9 0 10261.32 10151.68 63.53 o 4 9 0 6386.21 6516.60 44.92 o 5 9 0 789.25 880.80 20.67 o 6 9 0 763.52 771.56 22.26 o 7 9 0 1863.47 1756.22 29.52 o 8 9 0 1329.45 1400.29 25.04 o 9 9 0 2465.00 2519.91 28.81 o 10 9 0 701.67 664.07 26.55 o 11 9 0 45.69 56.25 26.98 o 12 9 0 580.75 569.08 33.43 o 13 9 0 1902.44 1945.22 43.27 o 0 10 0 403.24 406.63 25.21 o 1 10 0 5200.58 5137.63 28.77 o 2 10 0 236.78 225.51 17.70 o 3 10 0 2585.71 2609.69 26.99 o 4 10 0 877.11 909.18 19.18 o 5 10 0 778.78 788.69 20.56 o 6 10 0 2210.30 2086.79 24.88 o 7 10 0 1245.96 1167.45 24.11 o 8 10 0 85.84 94.23 20.72 o 9 10 0 1050.93 973.38 23.88 o 10 10 0 297.46 284.04 22.83 o 11 10 0 302.33 362.08 28.41 o 12 10 0 0.90 11.04 30.21 o 13 10 0 42.59 49.22 38.52 o 1 11 0 1213.77 1225.45 19.13 o 2 11 0 2033.52 1796.26 21.56 o 3 11 0 8996.18 8831.05 61.49 o 4 11 0 16.80 11.16 20.24 o 5 11 0 575.53 526.93 20.20 o 6 11 0 683.84 626.30 19.73 o 7 11 0 3245.10 3351.42 32.91 o 8 11 0 422.34 417.28 23.53 o 9 11 0 2524.91 2558.24 29.66 o 10 11 0 0.61 12.06 24.73 o 11 11 0 575.50 548.10 26.36 o 12 11 0 894.74 892.36 30.78 o 0 12 0 5076.75 5164.31 39.56 o 1 12 0 125.08 123.42 17.62 o 2 12 0 278.12 256.80 18.22 o 3 12 0 468.05 444.74 19.78 o 4 12 0 2867.12 2797.43 25.46 o 5 12 0 300.32 306.25 22.03 o 6 12 0 2353.21 2379.65 25.63 o 7 12 0 1100.53 1106.28 23.64 o 8 12 0 506.20 455.64 24.60 o 9 12 0 2698.34 2663.63 28.58 o 10 12 0 1030.94 1057.47 28.45 o 11 12 0 92.33 89.89 27.78 o 12 12 0 104.93 108.57 30.31 o 1 13 0 1056.25 1010.04 19.85 o 2 13 0 2096.74 2054.92 22.45 o 3 13 0 18438.42 17680.01 108.10 o 4 13 0 97.65 109.75 18.48 o 5 13 0 451.41 479.11 20.67 o 6 13 0 695.85 706.12 23.67 o 7 13 0 7365.25 7402.23 46.17 o 8 13 0 1649.22 1665.51 27.37 o 9 13 0 1193.43 1201.61 26.91 o 10 13 0 333.57 334.39 27.02 o 11 13 0 875.42 870.11 31.33 o 12 13 0 218.37 215.95 31.89 o 0 14 0 1916.53 1833.48 31.52 o 1 14 0 4393.23 4036.35 33.25 o 2 14 0 745.92 709.79 20.85 o 3 14 0 2188.67 2146.13 25.96 o 4 14 0 6095.02 5991.42 31.74 o 5 14 0 3712.42 3689.45 28.51 o 6 14 0 827.33 821.06 21.58 o 7 14 0 385.26 401.27 23.88 o 8 14 0 718.11 714.25 26.70 o 9 14 0 2028.66 2106.01 32.94 o 10 14 0 875.11 898.42 30.08 o 11 14 0 356.21 355.71 31.20 o 1 15 0 2037.70 1867.94 22.06 o 2 15 0 204.32 161.85 19.38 o 3 15 0 8208.88 7816.95 34.45 o 4 15 0 40.71 33.75 18.86 o 5 15 0 900.68 869.16 22.62 o 6 15 0 143.47 157.51 21.75 o 7 15 0 2968.94 2992.58 29.63 o 8 15 0 13.32 34.47 24.39 o 9 15 0 993.48 1004.69 30.20 o 10 15 0 94.30 92.56 29.25 o 11 15 0 1598.07 1505.27 41.00 o 0 16 0 2217.32 2371.00 33.19 o 1 16 0 2511.88 2569.71 26.85 o 2 16 0 224.50 218.66 18.82 o 3 16 0 1309.25 1385.89 23.19 o 4 16 0 1248.65 1307.74 23.49 o 5 16 0 2414.85 2434.44 28.26 o 6 16 0 355.60 382.76 22.92 o 7 16 0 508.50 519.17 22.85 o 8 16 0 5.27 16.60 24.45 o 9 16 0 2897.31 2914.68 34.28 o 10 16 0 898.92 866.44 29.96 o 1 17 0 424.28 438.19 21.43 o 2 17 0 181.13 183.28 19.04 o 3 17 0 5658.71 5683.67 37.65 o 4 17 0 20.56 30.26 21.34 o 5 17 0 413.75 444.81 23.31 o 6 17 0 0.35 10.05 24.39 o 7 17 0 1593.28 1625.40 28.03 o 8 17 0 196.36 175.57 26.88 o 9 17 0 409.17 408.57 28.33 o 0 18 0 15.04 22.15 28.71 o 1 18 0 3478.75 3451.70 26.54 o 2 18 0 80.78 74.68 22.32 o 3 18 0 731.39 767.81 23.50 o 4 18 0 52.45 66.81 21.64 o 5 18 0 3445.13 3375.48 28.47 o 6 18 0 37.44 55.27 24.32 o 7 18 0 463.43 504.62 28.81 o 8 18 0 0.31 9.46 24.91 o 1 19 0 44.40 47.71 20.03 o 2 19 0 410.51 430.34 23.46 o 3 19 0 1889.48 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1286.75 31.40 o -9 3 1 26.36 26.25 27.65 o -8 3 1 3634.15 3770.30 39.24 o -7 3 1 15819.83 15137.57 121.98 o -6 3 1 249.19 178.95 22.49 o -5 3 1 19.42 18.74 18.33 o -4 3 1 109.83 111.89 21.46 o -3 3 1 5175.36 5165.51 41.01 o -2 3 1 5175.97 5555.68 44.65 o -1 3 1 17213.94 17379.37 88.72 o 0 3 1 379.28 255.78 22.65 o 1 3 1 7395.45 7872.18 59.43 o 2 3 1 7334.17 8042.47 52.96 o 3 3 1 16309.56 16242.51 135.63 o 4 3 1 697.87 692.91 24.53 o 5 3 1 13457.02 13482.39 116.40 o 6 3 1 1806.29 1938.59 28.11 o 7 3 1 3268.23 2989.32 37.31 o 8 3 1 177.67 128.01 25.95 o 9 3 1 2873.26 2892.84 39.49 o 10 3 1 828.52 808.88 31.46 o 11 3 1 339.05 369.43 33.53 o 12 3 1 540.59 550.28 34.01 o 13 3 1 1550.63 1470.70 39.44 o 14 3 1 162.54 168.93 38.45 o -14 4 1 436.08 476.81 39.17 o -13 4 1 3030.10 3068.36 43.32 o -12 4 1 734.07 758.82 36.06 o -11 4 1 330.50 352.13 28.80 o -10 4 1 1913.49 1920.05 35.94 o -9 4 1 2390.93 2355.23 34.53 o -8 4 1 150.07 161.92 23.36 o -7 4 1 860.79 894.42 25.69 o -6 4 1 3122.07 3038.31 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