#------------------------------------------------------------------------------ #$Date: 2018-02-24 09:33:37 +0200 (Sat, 24 Feb 2018) $ #$Revision: 206646 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242396.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_2242396 _cell_angle_alpha 90.000 _cell_angle_beta 104.869 _cell_angle_gamma 90.000 _cell_length_a 7.6024 _cell_length_b 12.7526 _cell_length_c 13.8954 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file mw2136IIIsup4.hkl _cod_data_source_block III _shelx_title ' 2013ncs0483' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.42 _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 4 0 0 737.21 764.79 57.76 o 6 0 0 138.35 131.58 6.67 o 8 0 0 175.07 157.74 21.69 o 1 1 0 38.44 80.76 5.25 o 2 1 0 22610.65 20539.12 429.02 o 3 1 0 1625.31 1458.51 113.04 o 4 1 0 14818.56 10778.50 417.72 o 5 1 0 140.09 137.45 7.76 o 6 1 0 2145.64 1845.17 107.00 o 7 1 0 0.40 2.61 1.13 o 8 1 0 183.31 226.56 22.07 o 9 1 0 113.57 158.93 18.75 o 0 2 0 3286.46 3465.85 34.40 o 1 2 0 185.48 249.13 5.14 o 2 2 0 35928.26 31711.92 893.12 o 3 2 0 931.06 911.64 18.13 o 4 2 0 2925.78 2901.93 93.79 o 5 2 0 872.68 752.30 90.01 o 6 2 0 354.45 298.49 29.43 o 7 2 0 570.01 566.48 39.55 o 8 2 0 282.62 307.39 24.30 o 9 2 0 228.97 295.66 27.05 o 1 3 0 7454.57 8091.49 66.83 o 2 3 0 488.77 492.34 9.47 o 3 3 0 2272.64 2134.54 36.76 o 4 3 0 20.33 18.00 0.99 o 5 3 0 366.08 306.73 11.51 o 6 3 0 1186.54 974.08 98.00 o 7 3 0 77.74 43.22 10.48 o 8 3 0 474.24 542.53 22.64 o 9 3 0 25.34 43.71 6.30 o 0 4 0 2329.64 2522.11 52.15 o 1 4 0 195.82 238.15 4.63 o 2 4 0 2950.79 3319.58 25.43 o 3 4 0 2224.93 2362.39 57.67 o 4 4 0 517.66 552.35 13.60 o 5 4 0 3167.49 2837.40 101.13 o 6 4 0 613.45 538.55 77.73 o 7 4 0 1261.51 949.01 121.23 o 8 4 0 0.04 14.47 16.97 o 9 4 0 65.42 88.27 11.98 o 1 5 0 7971.84 8382.71 59.02 o 2 5 0 6289.14 6926.57 49.33 o 3 5 0 2298.95 2298.02 36.46 o 4 5 0 627.46 653.50 13.58 o 5 5 0 146.79 135.10 6.39 o 6 5 0 214.44 206.62 23.66 o 7 5 0 1.76 4.17 6.74 o 8 5 0 30.73 44.33 11.19 o 9 5 0 220.22 252.83 12.86 o 0 6 0 11165.87 11780.90 118.56 o 1 6 0 420.53 447.88 10.13 o 2 6 0 1515.45 1519.04 20.33 o 3 6 0 1489.53 1551.60 36.21 o 4 6 0 314.23 314.70 9.06 o 5 6 0 1556.07 1501.66 50.92 o 6 6 0 19.50 22.41 1.72 o 7 6 0 491.74 430.43 55.44 o 8 6 0 178.27 148.97 41.04 o 1 7 0 549.55 508.85 11.46 o 2 7 0 126.12 102.07 3.51 o 3 7 0 1372.67 1479.99 28.13 o 4 7 0 3179.27 3236.21 64.09 o 5 7 0 352.86 332.26 12.45 o 6 7 0 1756.95 1732.93 82.41 o 7 7 0 150.12 118.43 15.88 o 8 7 0 313.27 295.77 78.10 o 0 8 0 2807.22 2565.36 67.82 o 1 8 0 129.21 175.57 5.73 o 2 8 0 3096.33 3188.53 59.88 o 3 8 0 3.71 17.38 5.02 o 4 8 0 1084.40 1138.23 28.43 o 5 8 0 82.10 80.97 6.40 o 6 8 0 10.21 14.46 1.63 o 7 8 0 228.77 180.25 27.26 o 8 8 0 327.00 253.74 60.96 o 1 9 0 152.03 158.18 4.79 o 2 9 0 1204.47 1324.71 26.17 o 3 9 0 103.76 104.29 3.34 o 4 9 0 1239.31 1224.24 27.67 o 5 9 0 98.92 96.69 4.71 o 6 9 0 529.78 516.43 35.04 o 7 9 0 1.45 5.33 1.76 o 8 9 0 72.35 70.85 11.71 o 0 10 0 1908.25 1881.43 52.59 o 1 10 0 68.21 71.53 2.01 o 2 10 0 1088.68 1065.61 26.20 o 3 10 0 88.31 93.04 3.33 o 4 10 0 143.45 137.71 5.70 o 5 10 0 545.38 558.49 15.48 o 6 10 0 2.72 -2.39 3.23 o 7 10 0 690.39 557.69 85.03 o 1 11 0 1065.33 1020.37 26.60 o 2 11 0 200.39 177.44 5.94 o 3 11 0 1764.66 1759.01 45.31 o 4 11 0 3.52 11.00 3.55 o 5 11 0 262.94 258.37 14.30 o 6 11 0 7.94 15.76 2.62 o 7 11 0 73.38 58.29 11.43 o 0 12 0 156.78 158.80 8.71 o 1 12 0 443.76 430.31 11.42 o 2 12 0 555.51 494.79 12.08 o 3 12 0 783.07 764.28 19.23 o 4 12 0 142.97 146.23 7.19 o 5 12 0 907.06 865.08 44.61 o 6 12 0 10.29 6.30 3.31 o 1 13 0 2334.16 2275.77 57.66 o 2 13 0 798.32 773.80 19.67 o 3 13 0 272.76 268.26 12.80 o 4 13 0 222.90 210.35 9.76 o 5 13 0 1.21 5.53 6.64 o 0 14 0 2625.41 2343.45 161.35 o 1 14 0 8.60 9.66 3.08 o 2 14 0 351.32 374.37 9.37 o 3 14 0 439.67 473.06 28.19 o 4 14 0 313.62 300.69 16.74 o 5 14 0 396.95 366.76 17.52 o 1 15 0 65.01 93.94 4.29 o 2 15 0 262.10 262.94 10.64 o 3 15 0 34.34 40.97 4.57 o 4 15 0 1007.16 972.86 27.00 o 0 16 0 597.27 609.30 34.58 o 1 16 0 80.33 88.74 7.97 o 2 16 0 1149.24 1045.53 28.79 o -9 0 1 96.41 117.19 19.18 o -7 0 1 476.02 467.06 33.81 o -5 0 1 224.35 203.28 25.55 o -3 0 1 2441.83 1772.19 139.17 o -1 0 1 5111.97 3925.75 77.29 o 3 0 1 911.02 703.78 29.43 o 5 0 1 2671.48 2587.45 146.16 o 7 0 1 36.57 43.18 3.14 o 9 0 1 72.38 75.10 15.69 o -9 1 1 71.48 85.15 10.75 o -8 1 1 56.05 51.02 9.44 o -7 1 1 884.80 814.63 42.87 o -6 1 1 53.13 51.65 5.12 o -5 1 1 1631.48 1199.53 59.31 o -4 1 1 75.90 74.10 6.18 o -3 1 1 1500.02 1466.32 130.95 o -2 1 1 4162.24 4576.28 183.75 o -1 1 1 534.33 585.41 11.74 o 0 1 1 118.25 135.81 5.04 o 1 1 1 19.75 26.83 1.59 o 2 1 1 84926.14 63455.52 3043.17 o 3 1 1 578.71 509.32 18.73 o 4 1 1 930.05 843.49 33.68 o 5 1 1 1194.95 1168.45 61.81 o 6 1 1 422.09 392.48 14.74 o 7 1 1 771.89 817.06 41.68 o 8 1 1 5.02 5.26 2.96 o 9 1 1 245.66 329.84 22.23 o -9 2 1 139.72 183.07 16.71 o -8 2 1 235.13 257.81 20.17 o -7 2 1 3.98 7.81 4.11 o -6 2 1 343.39 229.78 21.87 o -5 2 1 16.00 15.96 0.91 o -4 2 1 2373.01 2186.49 170.78 o -3 2 1 574.81 526.63 20.04 o -2 2 1 16326.77 16390.17 324.61 o -1 2 1 2860.92 2933.90 20.82 o 0 2 1 11303.23 12038.22 82.55 o 1 2 1 3107.23 3239.47 29.29 o 2 2 1 9.12 10.87 0.90 o 3 2 1 3153.18 2833.72 63.67 o 5 2 1 31.80 25.29 4.96 o 6 2 1 4478.95 3947.52 224.57 o 7 2 1 0.87 9.88 2.71 o 8 2 1 89.34 84.52 17.69 o 9 2 1 23.47 18.78 4.05 o -9 3 1 76.03 104.44 12.25 o -8 3 1 275.87 281.45 22.32 o -7 3 1 5.19 5.33 3.43 o -6 3 1 547.65 403.13 61.79 o -5 3 1 409.54 376.25 20.37 o -4 3 1 28.08 57.93 3.68 o -3 3 1 694.91 669.97 13.97 o -2 3 1 3121.67 3334.31 25.00 o -1 3 1 29.00 43.06 0.91 o 0 3 1 32759.66 31130.67 313.89 o 1 3 1 608.77 712.75 14.17 o 2 3 1 2789.67 2672.78 26.84 o 3 3 1 129.85 126.33 3.30 o 4 3 1 14804.77 14050.43 352.75 o 5 3 1 245.81 223.43 10.21 o 6 3 1 38.72 37.19 6.98 o 7 3 1 180.09 140.15 25.29 o 8 3 1 959.41 1021.19 45.23 o 9 3 1 19.86 29.20 9.70 o -9 4 1 0.32 -3.01 3.15 o -8 4 1 192.55 231.96 10.71 o -7 4 1 32.06 18.07 5.63 o -6 4 1 2792.81 2526.57 181.86 o -5 4 1 43.10 45.90 1.77 o -4 4 1 5027.45 4592.31 153.08 o -3 4 1 26.95 32.85 1.21 o -2 4 1 5429.30 5703.31 40.59 o -1 4 1 396.86 415.07 7.99 o 0 4 1 8819.32 9274.76 64.61 o 1 4 1 163.24 180.47 3.78 o 2 4 1 742.77 805.04 15.38 o 3 4 1 539.43 623.07 14.74 o 4 4 1 4408.94 4229.10 96.09 o 5 4 1 79.05 74.46 2.37 o 6 4 1 1504.07 1215.58 110.57 o 7 4 1 3.03 7.70 3.01 o 8 4 1 1216.41 1176.87 152.40 o 9 4 1 10.14 23.72 13.51 o -9 5 1 126.28 168.51 22.61 o -8 5 1 470.06 458.58 47.08 o -7 5 1 26.04 21.38 12.84 o -6 5 1 194.29 171.47 21.58 o -5 5 1 570.29 558.83 21.31 o -4 5 1 240.21 281.19 7.56 o -3 5 1 278.24 296.40 6.81 o -2 5 1 4344.64 4500.30 34.14 o -1 5 1 617.34 775.12 14.20 o 0 5 1 3297.33 3260.81 30.11 o 1 5 1 870.01 1055.31 19.62 o 2 5 1 12469.85 13527.80 162.25 o 3 5 1 74.75 80.73 2.08 o 4 5 1 479.53 425.08 13.17 o 5 5 1 299.64 299.88 7.88 o 6 5 1 393.05 389.26 29.24 o 7 5 1 375.58 281.45 37.98 o 8 5 1 29.71 26.68 7.31 o -9 6 1 84.17 129.67 16.06 o -8 6 1 225.57 256.21 21.80 o -7 6 1 49.05 39.63 7.74 o -6 6 1 627.43 579.69 39.66 o -5 6 1 137.70 129.17 4.41 o -4 6 1 2200.61 2316.49 47.95 o -3 6 1 6.94 18.53 1.40 o -2 6 1 1034.41 1168.18 19.60 o -1 6 1 1185.68 1215.03 18.30 o 0 6 1 369.38 436.28 8.47 o 1 6 1 7140.90 7897.69 72.14 o 2 6 1 17.81 23.26 1.27 o 3 6 1 2852.60 3029.19 63.75 o 4 6 1 20.22 29.57 1.44 o 5 6 1 442.34 415.90 21.74 o 6 6 1 990.16 909.33 56.37 o 7 6 1 4.47 8.86 1.34 o 8 6 1 316.94 315.25 71.46 o -8 7 1 2.23 -5.86 5.86 o -7 7 1 879.27 734.49 131.19 o -6 7 1 2.92 4.59 2.36 o -5 7 1 1285.99 1282.92 31.81 o -4 7 1 102.37 100.42 3.45 o -3 7 1 4461.39 4605.96 83.75 o -2 7 1 60.77 79.88 2.21 o -1 7 1 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o 4 14 1 29.88 35.18 5.25 o -4 15 1 97.84 94.01 7.10 o -3 15 1 885.27 853.23 46.80 o -2 15 1 2.46 -0.32 8.19 o -1 15 1 310.07 308.35 15.77 o 0 15 1 406.17 395.37 23.55 o 1 15 1 32.99 30.38 3.09 o 2 15 1 4.07 11.86 3.11 o 3 15 1 19.64 14.85 3.78 o -2 16 1 109.29 89.07 7.96 o -1 16 1 542.22 481.71 19.36 o 0 16 1 1.01 2.07 4.70 o 1 16 1 1104.12 1097.79 46.88 o 2 16 1 0.95 6.51 7.03 o -8 0 2 1164.10 1155.74 85.36 o -6 0 2 1874.51 1365.43 76.18 o -4 0 2 27.04 30.66 2.93 o -2 0 2 17.37 31.18 5.14 o 2 0 2 11792.02 8430.68 824.14 o 4 0 2 35220.09 31127.65 1116.95 o 6 0 2 44.30 39.20 2.90 o 8 0 2 36.83 61.96 16.32 o -9 1 2 18.88 39.00 10.17 o -8 1 2 87.84 94.02 13.11 o -7 1 2 13.31 21.48 7.76 o -6 1 2 1835.81 1410.12 56.55 o -5 1 2 314.96 238.03 19.71 o -4 1 2 6655.83 4905.33 129.32 o -3 1 2 292.82 291.90 9.08 o -2 1 2 11408.03 11008.97 306.54 o -1 1 2 1128.30 1128.23 22.49 o 0 1 2 12201.94 12202.60 144.62 o 1 1 2 349.13 362.46 7.81 o 2 1 2 4177.72 3535.16 94.32 o 3 1 2 372.23 315.78 12.23 o 4 1 2 49.41 49.41 3.14 o 5 1 2 19.80 21.73 8.38 o 6 1 2 2364.93 2544.04 104.30 o 7 1 2 446.55 498.11 19.63 o 8 1 2 1539.82 1726.40 94.02 o 9 1 2 0.11 -0.93 6.88 o -9 2 2 104.52 124.59 11.53 o -8 2 2 660.86 657.70 74.29 o -7 2 2 198.81 175.22 11.98 o -6 2 2 965.89 610.17 61.85 o -5 2 2 1424.82 1096.59 75.03 o -4 2 2 1374.58 1381.15 66.67 o -3 2 2 1435.80 1442.15 52.64 o -2 2 2 2123.32 2225.00 32.11 o -1 2 2 1681.96 1771.41 13.35 o 0 2 2 6166.27 6730.22 51.52 o 1 2 2 1224.31 1379.31 31.07 o 2 2 2 7689.86 7211.98 125.54 o 3 2 2 174.33 164.97 4.47 o 4 2 2 34.31 46.12 6.74 o 5 2 2 257.36 226.89 8.30 o 6 2 2 4423.00 4316.71 190.72 o 7 2 2 386.48 420.77 18.48 o 8 2 2 69.76 53.22 7.16 o 9 2 2 176.78 254.93 12.20 o -9 3 2 269.81 331.28 20.81 o -8 3 2 9.84 15.24 8.39 o -7 3 2 354.78 317.24 30.15 o -6 3 2 177.07 148.18 20.48 o -5 3 2 9.11 9.71 2.33 o -4 3 2 2171.26 1949.68 131.69 o -3 3 2 7.36 6.80 0.63 o -2 3 2 2266.70 2397.56 29.41 o -1 3 2 1778.55 1851.57 15.95 o 0 3 2 832.79 957.07 18.29 o 1 3 2 3526.13 3732.55 35.26 o 2 3 2 248.87 265.71 5.15 o 3 3 2 3169.18 2883.99 45.39 o 4 3 2 153.53 140.01 4.23 o 5 3 2 3247.28 3085.66 130.14 o 6 3 2 5.92 19.37 4.16 o 7 3 2 105.02 106.55 8.17 o 8 3 2 10.60 8.94 3.58 o 9 3 2 0.89 9.69 13.92 o -9 4 2 22.09 26.82 7.03 o -8 4 2 11.25 15.57 4.46 o -7 4 2 1232.31 1027.25 93.45 o -6 4 2 14.37 16.32 4.25 o -5 4 2 1680.81 1602.12 50.33 o -4 4 2 65.95 75.22 2.83 o -3 4 2 5054.81 5160.24 103.04 o -2 4 2 575.03 645.82 12.75 o -1 4 2 4608.96 4997.22 35.64 o 0 4 2 28.82 26.50 0.74 o 1 4 2 1819.87 2018.03 29.16 o 2 4 2 765.68 882.84 16.56 o 3 4 2 8.97 18.98 1.82 o 4 4 2 403.90 407.36 11.71 o 5 4 2 491.45 432.73 12.68 o 6 4 2 656.60 615.36 35.12 o 7 4 2 903.79 909.31 70.97 o 8 4 2 120.10 99.85 17.74 o -9 5 2 534.29 600.58 39.42 o -8 5 2 24.51 28.58 10.67 o -7 5 2 464.75 457.59 48.29 o -6 5 2 218.39 216.43 24.62 o -5 5 2 76.25 80.45 3.58 o -4 5 2 1634.90 1713.70 38.47 o -3 5 2 333.44 354.39 8.10 o -2 5 2 482.12 483.66 9.80 o -1 5 2 381.57 357.08 6.58 o 0 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