#------------------------------------------------------------------------------ #$Date: 2016-05-11 06:35:28 +0300 (Wed, 11 May 2016) $ #$Revision: 182862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/32/1543277.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_1543277 _cell_angle_alpha 90.000 _cell_angle_beta 93.284 _cell_angle_gamma 90.000 _cell_length_a 14.6503 _cell_length_b 9.6974 _cell_length_c 15.2946 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su4044Isup2.hkl _cod_data_source_block I _shelx_title ' SPJK133B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.36 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4508.24 4536.74 32.75 o 4 0 0 6.88 6.75 5.35 o 6 0 0 1026.40 1061.20 18.51 o 8 0 0 241.26 367.55 16.47 o 10 0 0 1536.64 1606.15 40.85 o 12 0 0 79.64 57.91 17.56 o 14 0 0 64.73 5.68 42.92 o 16 0 0 127.29 24.42 58.23 o 1 1 0 1199.97 1132.24 13.12 o 2 1 0 3553.27 3689.80 18.17 o 3 1 0 1023.52 948.09 9.24 o 4 1 0 17367.09 17093.28 79.47 o 5 1 0 2175.16 2185.81 16.83 o 6 1 0 5618.88 5567.32 33.08 o 7 1 0 45.36 70.96 7.31 o 8 1 0 3001.70 3201.65 24.14 o 9 1 0 187.96 176.57 9.46 o 10 1 0 2047.05 2120.29 33.01 o 11 1 0 51.44 64.04 15.05 o 12 1 0 2095.68 2256.17 40.84 o 13 1 0 35.60 32.92 22.27 o 14 1 0 630.64 617.48 61.33 o 15 1 0 5.05 -49.88 33.26 o 16 1 0 127.12 88.45 36.59 o 17 1 0 2.42 -57.67 38.45 o 0 2 0 11027.03 11029.91 130.48 o 1 2 0 500.29 489.58 5.24 o 2 2 0 2393.92 2380.53 15.47 o 3 2 0 3258.82 3219.69 18.10 o 4 2 0 3917.48 3890.57 21.99 o 5 2 0 555.56 601.46 8.24 o 6 2 0 5579.94 6066.91 31.86 o 7 2 0 477.31 475.50 10.41 o 8 2 0 3486.77 3462.64 30.14 o 9 2 0 119.61 108.83 10.50 o 10 2 0 2251.37 2270.58 30.45 o 11 2 0 328.82 328.60 17.48 o 12 2 0 528.56 477.41 43.38 o 13 2 0 901.94 824.88 49.46 o 14 2 0 0.28 -38.24 25.50 o 15 2 0 29.52 8.11 33.26 o 16 2 0 82.07 29.47 39.96 o 17 2 0 11.34 -61.89 41.26 o 1 3 0 0.32 0.29 1.95 o 2 3 0 178.63 179.91 6.35 o 3 3 0 786.99 772.59 8.47 o 4 3 0 2006.29 1900.97 14.95 o 5 3 0 36.05 33.17 5.13 o 6 3 0 8610.57 8773.93 44.90 o 7 3 0 234.81 260.24 8.77 o 8 3 0 620.56 545.04 15.03 o 9 3 0 137.80 110.49 11.22 o 10 3 0 1145.96 1131.86 38.85 o 11 3 0 179.14 129.08 15.09 o 12 3 0 352.35 401.38 22.41 o 13 3 0 0.52 20.14 24.82 o 14 3 0 985.09 973.58 64.18 o 15 3 0 86.15 96.21 34.22 o 16 3 0 185.43 179.04 42.38 o 0 4 0 6622.70 6238.64 58.30 o 1 4 0 268.51 274.50 4.31 o 2 4 0 6181.25 6336.21 30.25 o 3 4 0 222.57 253.57 8.30 o 4 4 0 433.28 387.51 8.50 o 5 4 0 17.51 8.36 6.18 o 6 4 0 1601.26 1570.51 16.16 o 7 4 0 30.90 29.70 8.18 o 8 4 0 872.35 849.29 16.35 o 9 4 0 474.12 455.41 14.26 o 10 4 0 1055.59 1078.87 22.73 o 11 4 0 8.77 28.14 11.99 o 12 4 0 911.58 930.09 52.15 o 13 4 0 142.39 163.36 34.15 o 14 4 0 71.66 65.07 39.01 o 15 4 0 125.36 83.60 40.96 o 16 4 0 199.25 153.31 43.95 o 1 5 0 1512.55 1612.23 25.10 o 2 5 0 1435.88 1406.95 9.92 o 3 5 0 380.79 432.08 11.53 o 4 5 0 7159.99 7338.49 36.37 o 5 5 0 220.66 207.57 7.83 o 6 5 0 1840.08 1890.85 23.97 o 7 5 0 100.65 98.02 10.25 o 8 5 0 170.49 166.30 11.49 o 9 5 0 347.25 342.20 14.61 o 10 5 0 268.65 226.54 18.48 o 11 5 0 1463.88 1466.11 31.80 o 12 5 0 122.76 75.58 23.79 o 13 5 0 18.03 -9.71 35.91 o 14 5 0 338.07 290.15 36.93 o 15 5 0 17.30 10.13 34.43 o 0 6 0 1217.55 1099.60 34.84 o 1 6 0 30.78 15.45 11.17 o 2 6 0 2635.76 2530.96 24.62 o 3 6 0 2.24 -6.24 4.78 o 4 6 0 185.13 152.90 6.75 o 5 6 0 54.74 71.94 7.39 o 6 6 0 6.31 17.65 9.78 o 7 6 0 139.64 145.10 10.93 o 8 6 0 3761.67 3851.22 47.01 o 9 6 0 1423.73 1457.73 24.96 o 10 6 0 422.85 462.62 22.49 o 11 6 0 3.57 12.89 21.14 o 12 6 0 525.03 522.35 27.50 o 13 6 0 10.61 25.76 36.86 o 14 6 0 8.80 -52.12 52.36 o 1 7 0 842.46 827.79 17.20 o 2 7 0 521.11 490.64 30.26 o 3 7 0 244.24 252.86 6.97 o 4 7 0 2406.66 2381.84 17.03 o 5 7 0 107.04 121.41 8.15 o 6 7 0 522.75 460.16 24.07 o 7 7 0 482.05 448.72 14.48 o 8 7 0 612.15 598.61 23.64 o 9 7 0 26.55 40.45 16.60 o 10 7 0 15.72 26.10 30.35 o 11 7 0 45.75 86.87 31.28 o 12 7 0 329.56 261.28 49.78 o 13 7 0 86.39 125.42 63.52 o 0 8 0 4382.22 4429.49 71.98 o 1 8 0 749.63 789.91 27.27 o 2 8 0 1539.92 1532.94 27.16 o 3 8 0 234.56 253.63 24.77 o 4 8 0 6.79 -0.44 5.09 o 5 8 0 1135.98 1229.19 21.65 o 6 8 0 9.12 6.28 10.67 o 7 8 0 612.09 574.74 25.15 o 8 8 0 17.74 9.26 19.56 o 9 8 0 16.43 21.59 31.29 o 10 8 0 329.88 361.23 40.11 o 11 8 0 22.34 28.41 33.18 o 12 8 0 345.79 403.80 52.08 o 1 9 0 174.42 165.21 25.35 o 2 9 0 292.58 284.06 30.71 o 3 9 0 7.37 9.18 32.58 o 4 9 0 660.75 658.52 111.71 o 5 9 0 11.28 10.26 16.48 o 6 9 0 415.17 424.17 21.02 o 7 9 0 5.39 20.72 18.34 o 8 9 0 159.11 140.27 24.61 o 9 9 0 48.53 42.89 26.03 o 10 9 0 6.57 -11.73 29.86 o 0 10 0 85.35 94.82 40.23 o 1 10 0 2.00 21.03 25.44 o 2 10 0 142.31 131.68 32.95 o 3 10 0 265.29 267.71 35.16 o 4 10 0 1.26 7.62 30.79 o 5 10 0 0.23 51.84 39.85 o 6 10 0 3.29 8.03 36.76 o 7 10 0 475.43 553.06 36.74 o 8 10 0 162.90 181.02 41.66 o 1 11 0 0.66 70.43 40.64 o 2 11 0 15.68 42.56 33.25 o 3 11 0 145.89 180.58 38.43 o 4 11 0 128.57 147.68 38.51 o 5 11 0 79.79 134.93 42.95 o -17 0 1 165.30 92.38 70.39 o -15 0 1 24.30 10.69 33.44 o -13 0 1 49.67 37.90 28.57 o -11 0 1 1226.82 1235.42 39.70 o -9 0 1 2690.08 2779.68 49.84 o -7 0 1 7896.00 7939.83 64.92 o -5 0 1 2124.00 2263.74 24.67 o -3 0 1 1715.85 1940.08 18.63 o -1 0 1 73.19 0.52 1.61 o 3 0 1 20701.91 20082.54 147.23 o 5 0 1 3363.52 3583.89 28.80 o 7 0 1 7487.43 8242.01 75.90 o 9 0 1 9414.47 9516.00 96.71 o 11 0 1 2048.55 2063.84 76.32 o 13 0 1 10.80 -30.74 45.46 o 15 0 1 178.59 36.94 72.54 o 17 0 1 432.46 400.20 158.81 o -17 1 1 119.02 84.49 55.63 o -16 1 1 5.35 -52.34 34.89 o -15 1 1 278.52 239.32 28.06 o -14 1 1 58.91 90.00 24.57 o -13 1 1 477.06 480.09 34.38 o -12 1 1 109.19 110.65 20.02 o -11 1 1 291.72 249.25 16.60 o -10 1 1 46.78 37.62 12.38 o -9 1 1 58.97 80.58 9.60 o -8 1 1 1186.61 1417.72 17.39 o -7 1 1 267.40 193.09 8.27 o -6 1 1 755.24 837.81 12.22 o -5 1 1 3542.82 3413.59 22.28 o -4 1 1 1118.89 1105.43 10.47 o -3 1 1 18685.37 18488.83 84.17 o -2 1 1 10456.26 10530.24 51.00 o -1 1 1 1665.49 1739.46 10.08 o 0 1 1 6730.94 6436.41 102.09 o 1 1 1 403.88 397.64 5.97 o 2 1 1 87.37 85.94 2.93 o 3 1 1 8883.25 8754.78 44.61 o 4 1 1 1702.00 1828.15 14.58 o 5 1 1 17830.63 18297.85 91.39 o 6 1 1 5696.08 6128.01 36.56 o 7 1 1 6829.33 6740.21 40.92 o 8 1 1 40.96 44.58 7.19 o 9 1 1 1784.76 1744.49 19.60 o 10 1 1 212.12 221.19 11.36 o 11 1 1 830.88 848.19 29.83 o 12 1 1 596.32 564.74 27.95 o 13 1 1 1541.38 1502.36 58.38 o 14 1 1 293.94 220.19 34.67 o 15 1 1 391.86 406.62 62.57 o 16 1 1 35.99 21.60 61.33 o 17 1 1 73.96 11.48 67.28 o -17 2 1 69.70 -8.94 52.48 o -16 2 1 21.03 -51.10 34.20 o -15 2 1 2.28 -14.80 26.37 o -14 2 1 392.34 365.92 26.17 o -13 2 1 55.59 33.62 18.97 o -12 2 1 423.11 377.34 24.58 o -11 2 1 5437.63 5658.28 56.65 o -10 2 1 8.80 19.36 12.48 o -9 2 1 2279.44 2142.72 25.40 o -8 2 1 6.25 13.07 7.72 o -7 2 1 4499.50 4428.49 29.78 o -6 2 1 53.10 63.62 5.71 o -5 2 1 1402.29 1485.47 13.38 o -4 2 1 15.51 13.90 4.22 o -3 2 1 82.99 82.12 4.08 o -2 2 1 57.66 54.89 3.30 o -1 2 1 7827.37 7699.65 41.49 o 0 2 1 4379.52 4373.53 20.55 o 1 2 1 2679.67 2477.56 14.25 o 2 2 1 3284.53 3357.78 18.21 o 3 2 1 4520.10 4410.80 22.61 o 4 2 1 315.69 383.72 9.07 o 5 2 1 69.14 58.20 4.36 o 6 2 1 172.34 164.14 6.06 o 7 2 1 2724.92 2754.44 21.58 o 8 2 1 1.12 1.66 7.08 o 9 2 1 2098.05 2022.95 20.09 o 10 2 1 348.19 360.12 21.01 o 11 2 1 3074.08 3326.18 56.33 o 12 2 1 218.57 163.97 20.14 o 13 2 1 1117.23 1157.87 59.85 o 14 2 1 253.94 185.31 31.96 o 15 2 1 3.37 -49.14 37.13 o 16 2 1 0.64 -51.17 42.87 o 17 2 1 119.02 29.96 42.84 o -16 3 1 0.70 -14.00 41.35 o -15 3 1 639.74 604.40 42.23 o -14 3 1 0.19 10.93 24.98 o -13 3 1 542.78 577.75 31.57 o -12 3 1 1411.13 1374.85 33.58 o -11 3 1 14.90 6.71 13.44 o -10 3 1 26.49 21.99 11.29 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9066.17 9359.12 88.53 o 2 6 1 98.78 95.49 7.38 o 3 6 1 378.24 327.33 7.01 o 4 6 1 22.86 30.77 5.40 o 5 6 1 25.48 22.11 7.13 o 6 6 1 210.94 223.46 11.23 o 7 6 1 338.69 324.76 12.79 o 8 6 1 909.51 961.07 26.06 o 9 6 1 840.19 836.79 22.27 o 10 6 1 2.46 6.91 15.49 o 11 6 1 468.83 509.44 43.39 o 12 6 1 86.48 81.78 30.29 o 13 6 1 164.62 249.29 43.40 o 14 6 1 0.35 8.00 84.98 o -13 7 1 336.84 347.86 55.74 o -12 7 1 393.54 446.81 38.40 o -11 7 1 283.47 313.94 47.90 o -10 7 1 22.14 50.87 30.17 o -9 7 1 579.10 522.56 27.67 o -8 7 1 50.20 77.85 13.64 o -7 7 1 277.28 272.42 12.77 o -6 7 1 270.04 265.10 14.31 o -5 7 1 2408.16 2382.54 33.95 o -4 7 1 806.61 825.64 12.90 o -3 7 1 995.99 934.18 13.41 o -2 7 1 89.27 81.61 17.24 o -1 7 1 259.63 300.39 21.82 o 0 7 1 16.79 20.96 18.52 o 1 7 1 693.23 683.54 52.47 o 2 7 1 37.52 36.97 9.31 o 3 7 1 979.80 953.76 16.15 o 4 7 1 69.10 65.73 5.85 o 5 7 1 1808.78 1787.07 20.09 o 6 7 1 136.01 141.44 11.43 o 7 7 1 1863.46 1887.77 23.01 o 8 7 1 64.47 49.17 11.69 o 9 7 1 153.68 156.32 18.92 o 10 7 1 0.71 29.10 21.46 o 11 7 1 25.51 43.95 26.38 o 12 7 1 91.51 91.51 38.40 o 13 7 1 194.04 261.04 42.54 o -12 8 1 1.35 25.73 35.26 o -11 8 1 188.78 205.27 35.24 o -10 8 1 197.49 224.91 34.92 o -9 8 1 632.60 624.12 40.81 o -8 8 1 662.20 654.84 68.97 o -7 8 1 38.23 36.98 22.67 o -6 8 1 255.55 240.50 15.63 o -5 8 1 1064.67 1086.23 30.20 o -4 8 1 102.31 104.10 4.12 o -3 8 1 524.03 526.12 47.63 o -2 8 1 537.05 529.17 25.59 o -1 8 1 105.76 55.46 22.52 o 0 8 1 51.98 22.78 19.90 o 1 8 1 1240.50 1243.88 34.75 o 2 8 1 13.50 -0.86 9.41 o 3 8 1 698.13 690.57 28.36 o 4 8 1 157.94 158.22 9.33 o 5 8 1 34.40 30.67 8.00 o 6 8 1 164.40 176.95 14.14 o 7 8 1 1417.72 1425.37 55.74 o 8 8 1 25.15 27.52 18.17 o 9 8 1 177.01 204.55 22.50 o 10 8 1 1.70 -15.36 25.52 o 11 8 1 35.09 46.32 35.37 o 12 8 1 30.46 47.49 37.15 o -10 9 1 212.96 214.30 38.25 o -9 9 1 17.45 13.36 31.49 o -8 9 1 32.59 46.11 29.88 o -7 9 1 932.46 868.46 52.05 o -6 9 1 425.55 435.54 23.55 o -5 9 1 734.26 713.73 17.52 o -4 9 1 112.56 122.84 31.47 o -3 9 1 495.54 442.95 22.47 o -2 9 1 71.25 66.44 24.40 o -1 9 1 484.75 488.34 48.15 o 0 9 1 81.26 77.78 24.59 o 1 9 1 2.31 55.50 23.28 o 2 9 1 513.35 525.35 45.62 o 3 9 1 15.02 26.33 23.40 o 4 9 1 30.24 23.87 7.82 o 5 9 1 9.51 16.65 17.32 o 6 9 1 88.71 102.88 15.49 o 7 9 1 203.72 213.46 27.00 o 8 9 1 47.11 25.01 20.56 o 9 9 1 113.70 125.46 26.46 o 10 9 1 0.44 13.25 31.24 o -8 10 1 66.24 82.70 21.89 o -7 10 1 15.16 21.82 22.14 o -6 10 1 42.92 72.62 38.52 o -5 10 1 89.46 105.43 31.09 o -4 10 1 273.61 273.47 36.50 o -3 10 1 3.29 28.94 36.07 o -2 10 1 9.30 55.94 32.48 o -1 10 1 107.81 85.24 34.24 o 0 10 1 201.54 228.29 28.26 o 1 10 1 1893.48 2011.84 57.67 o 2 10 1 34.37 41.09 27.67 o 3 10 1 3.27 0.10 30.67 o 4 10 1 1.58 10.57 26.54 o 5 10 1 38.39 77.67 28.42 o 6 10 1 265.49 276.76 24.97 o 7 10 1 174.99 198.70 31.27 o 8 10 1 22.86 66.12 45.50 o -5 11 1 136.29 170.29 52.97 o -4 11 1 99.98 132.56 51.68 o -3 11 1 504.77 548.50 42.28 o -2 11 1 123.54 156.01 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