#------------------------------------------------------------------------------ #$Date: 2016-12-09 04:09:15 +0200 (Fri, 09 Dec 2016) $ #$Revision: 189010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020693.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_2020693 _cell_angle_alpha 90.000 _cell_angle_beta 102.036 _cell_angle_gamma 90.000 _cell_length_a 11.8990 _cell_length_b 11.4420 _cell_length_c 17.6780 _exptl_crystal_F_000 1380.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file fn32254sup7.hkl _cod_data_source_block 4 _shelx_title ' mys4491t in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.90 _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 60633.93 65164.09 240.94 o 4 0 0 15548.10 17003.54 265.35 o 6 0 0 9627.71 10288.83 543.91 o 8 0 0 9010.32 9258.93 83.03 o 10 0 0 3697.75 3945.08 72.26 o 12 0 0 5.14 0.00 54.04 o 14 0 0 3.29 0.00 66.53 o 2 1 0 4633.57 5245.14 58.58 o 3 1 0 45583.03 49971.33 256.12 o 4 1 0 6865.86 7122.50 122.59 o 5 1 0 956.83 913.44 35.00 o 6 1 0 11.58 10.45 15.88 o 7 1 0 974.05 1024.49 24.54 o 8 1 0 0.48 3.54 19.05 o 9 1 0 441.04 433.26 29.36 o 10 1 0 29.31 19.30 29.87 o 11 1 0 2.60 16.96 34.26 o 12 1 0 355.34 309.32 38.44 o 13 1 0 36.55 29.10 43.50 o 14 1 0 6.51 0.00 51.96 o 15 1 0 43.56 83.58 56.28 o 0 2 0 716.43 746.39 21.85 o 1 2 0 7538.23 7950.24 116.94 o 2 2 0 14143.27 15356.67 456.95 o 3 2 0 8708.64 8486.54 114.92 o 4 2 0 3665.66 3849.60 52.31 o 5 2 0 755.88 600.07 40.89 o 6 2 0 403.01 434.40 20.31 o 7 2 0 12776.95 12760.11 155.53 o 8 2 0 1669.95 1508.78 57.08 o 9 2 0 2.70 7.47 27.82 o 10 2 0 524.52 522.82 35.57 o 11 2 0 166.32 138.89 35.91 o 12 2 0 6.81 5.18 37.04 o 13 2 0 64.79 36.44 37.65 o 14 2 0 101.09 131.81 47.84 o 15 2 0 16.34 11.43 57.24 o 1 3 0 302.26 334.52 14.15 o 2 3 0 9997.57 10434.02 111.74 o 3 3 0 26.66 8.42 16.15 o 4 3 0 989.76 1176.65 25.24 o 5 3 0 5482.77 5395.85 69.13 o 6 3 0 6512.64 6549.53 126.01 o 7 3 0 40.21 32.59 16.08 o 8 3 0 2277.42 2267.55 40.52 o 9 3 0 389.10 400.59 31.46 o 10 3 0 698.51 781.08 39.95 o 11 3 0 205.18 107.98 37.52 o 12 3 0 76.09 47.15 38.66 o 13 3 0 211.67 153.49 41.17 o 14 3 0 74.50 43.75 41.91 o 15 3 0 181.52 148.65 53.55 o 0 4 0 8058.69 8255.87 94.90 o 1 4 0 2310.94 2539.75 32.64 o 2 4 0 1128.95 961.65 26.16 o 3 4 0 531.18 378.18 27.34 o 4 4 0 35435.89 37697.94 226.49 o 5 4 0 10441.79 10421.23 120.66 o 6 4 0 4662.84 4755.82 88.64 o 7 4 0 144.28 150.07 24.10 o 8 4 0 101.37 79.87 24.03 o 9 4 0 1.42 0.13 28.39 o 10 4 0 108.80 60.43 33.91 o 11 4 0 112.83 90.55 37.24 o 12 4 0 130.90 120.79 40.69 o 13 4 0 20.03 44.25 40.58 o 14 4 0 226.12 187.17 50.55 o 1 5 0 9337.57 9743.70 76.29 o 2 5 0 300.09 243.21 12.81 o 3 5 0 2928.46 3145.85 54.41 o 4 5 0 886.47 899.08 32.89 o 5 5 0 1034.39 1064.20 36.19 o 6 5 0 2140.53 2116.88 50.77 o 7 5 0 11.37 24.31 29.21 o 8 5 0 1321.17 1428.13 40.83 o 9 5 0 350.00 363.77 32.03 o 10 5 0 319.54 235.59 36.08 o 11 5 0 32.44 26.94 37.61 o 12 5 0 24.67 19.24 40.08 o 13 5 0 210.26 165.51 43.43 o 14 5 0 2.16 0.00 44.41 o 0 6 0 1022.23 935.61 42.51 o 1 6 0 1875.81 1682.47 24.93 o 2 6 0 13657.02 14125.37 62.03 o 3 6 0 3565.27 3456.40 43.08 o 4 6 0 6610.20 6895.30 78.25 o 5 6 0 2194.07 2178.93 37.34 o 6 6 0 20.61 42.64 23.89 o 7 6 0 3961.50 3997.31 63.09 o 8 6 0 1322.50 1271.82 44.52 o 9 6 0 4.61 8.59 29.50 o 10 6 0 19.05 0.00 36.10 o 11 6 0 412.67 450.32 41.64 o 12 6 0 575.18 603.52 45.48 o 13 6 0 7.90 8.27 42.73 o 14 6 0 12.47 23.62 45.52 o 1 7 0 2544.62 2495.70 36.26 o 2 7 0 9052.06 9134.98 66.55 o 3 7 0 816.30 704.19 35.85 o 4 7 0 5419.89 5629.90 62.62 o 5 7 0 0.19 0.00 24.87 o 6 7 0 119.34 83.25 26.96 o 7 7 0 968.09 769.36 64.97 o 8 7 0 438.95 400.63 37.00 o 9 7 0 398.46 422.58 33.73 o 10 7 0 2.98 12.99 36.32 o 11 7 0 633.86 672.93 51.33 o 12 7 0 475.68 413.72 44.23 o 13 7 0 51.54 21.71 52.51 o 0 8 0 4702.14 4642.12 70.27 o 1 8 0 3840.80 3716.74 265.03 o 2 8 0 342.08 293.46 24.90 o 3 8 0 2046.95 2178.23 40.98 o 4 8 0 1247.86 1166.54 33.30 o 5 8 0 1807.43 1815.24 46.54 o 6 8 0 76.34 79.93 28.40 o 7 8 0 9.11 11.49 28.54 o 8 8 0 237.94 185.35 32.43 o 9 8 0 451.14 342.95 40.40 o 10 8 0 61.10 65.36 39.15 o 11 8 0 21.15 0.00 51.07 o 12 8 0 58.01 32.19 52.52 o 13 8 0 40.72 46.00 84.13 o 1 9 0 424.52 425.79 30.49 o 2 9 0 6196.80 6032.59 73.00 o 3 9 0 4698.80 4970.10 118.74 o 4 9 0 493.66 455.47 40.42 o 5 9 0 490.08 481.11 42.97 o 6 9 0 950.43 994.07 37.24 o 7 9 0 1155.26 1239.88 66.27 o 8 9 0 53.01 46.34 33.20 o 9 9 0 1158.08 1009.94 54.10 o 10 9 0 1453.66 1602.78 65.89 o 11 9 0 7.11 31.16 53.74 o 12 9 0 318.66 285.00 59.09 o 0 10 0 1397.72 1575.24 71.28 o 1 10 0 362.14 460.85 41.18 o 2 10 0 1213.85 1227.56 57.62 o 3 10 0 2332.28 2454.25 70.94 o 4 10 0 96.24 89.00 36.81 o 5 10 0 499.19 483.50 45.53 o 6 10 0 123.71 123.96 40.91 o 7 10 0 45.62 84.38 42.24 o 8 10 0 721.90 703.19 71.53 o 9 10 0 30.97 1.00 47.13 o 10 10 0 354.13 390.04 60.06 o 11 10 0 416.99 476.88 84.85 o 1 11 0 1.06 40.52 38.62 o 2 11 0 8.23 0.00 39.79 o 3 11 0 51.58 52.40 39.79 o 4 11 0 0.47 23.20 38.74 o 5 11 0 695.77 552.28 59.59 o 6 11 0 3.90 3.75 41.78 o 7 11 0 768.73 723.94 67.62 o 8 11 0 479.21 487.51 54.12 o 9 11 0 266.37 247.99 62.87 o 10 11 0 4.27 38.14 68.90 o 0 12 0 301.74 284.77 64.26 o 1 12 0 4.99 0.00 43.27 o 2 12 0 69.96 54.99 44.49 o 3 12 0 792.86 712.85 48.73 o 4 12 0 2059.80 2336.06 98.07 o 5 12 0 879.61 885.01 75.09 o 6 12 0 37.54 37.57 41.63 o 7 12 0 77.89 96.51 45.81 o 8 12 0 0.01 0.00 51.46 o 9 12 0 44.63 19.59 68.37 o 1 13 0 1356.39 1484.52 72.88 o 2 13 0 7.91 0.00 45.31 o 3 13 0 86.81 53.84 41.59 o 4 13 0 1341.03 1225.15 103.53 o 5 13 0 1.21 10.79 52.69 o 6 13 0 593.33 401.11 74.17 o 7 13 0 275.83 274.31 76.25 o 0 14 0 1.99 0.00 56.74 o 1 14 0 132.76 122.97 43.33 o 2 14 0 210.65 141.83 46.80 o 3 14 0 3.05 0.00 54.52 o 4 14 0 8.53 0.00 55.62 o 5 14 0 124.04 98.69 91.55 o 1 15 0 16.73 16.36 58.52 o -15 0 1 0.31 0.00 74.44 o -13 0 1 701.31 673.95 87.92 o -11 0 1 859.26 845.85 50.94 o -9 0 1 6415.89 7167.56 121.96 o -7 0 1 579.07 596.86 28.09 o -5 0 1 3091.67 3316.16 65.93 o -3 0 1 3037.55 3121.10 645.71 o 3 0 1 155946.50 137916.95 19733.02 o 5 0 1 12939.08 12617.25 236.91 o 7 0 1 5081.78 5232.23 120.04 o 9 0 1 849.52 912.79 46.68 o 11 0 1 509.16 526.89 87.55 o 13 0 1 181.37 132.31 62.78 o 15 0 1 366.45 344.02 109.97 o -15 1 1 60.11 67.55 57.84 o -14 1 1 55.35 74.53 53.82 o -13 1 1 254.02 207.58 40.10 o -12 1 1 72.71 63.39 36.66 o -11 1 1 383.95 375.24 35.88 o -10 1 1 123.32 117.06 29.17 o -9 1 1 131.75 83.64 25.75 o -8 1 1 1542.86 1628.90 35.28 o -7 1 1 6410.55 6285.57 70.27 o -6 1 1 315.99 289.59 20.58 o -5 1 1 4835.92 4885.57 53.43 o -4 1 1 13080.75 14106.86 113.19 o -3 1 1 2549.43 2697.11 46.37 o -2 1 1 339.90 450.33 27.72 o 1 1 1 34280.13 38379.36 258.61 o 2 1 1 336.08 410.33 16.20 o 3 1 1 17145.43 17374.72 160.53 o 4 1 1 3515.56 3366.42 42.00 o 5 1 1 3522.51 3777.51 78.16 o 6 1 1 8424.18 8689.81 280.66 o 7 1 1 699.45 654.76 19.86 o 8 1 1 1907.10 1939.61 39.12 o 9 1 1 3181.49 3285.59 44.74 o 10 1 1 1060.61 1084.09 38.97 o 11 1 1 2816.59 2845.25 118.50 o 12 1 1 0.58 13.78 33.78 o 13 1 1 18.75 0.56 44.59 o 14 1 1 140.54 99.43 49.20 o 15 1 1 16.49 11.51 55.98 o -15 2 1 9.91 0.00 57.73 o -14 2 1 67.07 46.70 42.17 o -13 2 1 41.50 24.18 38.05 o -12 2 1 706.95 628.58 43.37 o -11 2 1 912.39 865.50 42.77 o -10 2 1 1435.45 1525.12 53.68 o -9 2 1 826.55 867.59 26.96 o -8 2 1 4333.51 4342.59 205.54 o -7 2 1 317.30 276.95 17.92 o -6 2 1 6871.78 7206.26 97.37 o -5 2 1 3018.00 2671.39 58.60 o -4 2 1 20.33 17.22 13.33 o -3 2 1 52.58 29.99 12.21 o -2 2 1 10893.34 11617.17 59.98 o -1 2 1 270.58 298.51 13.33 o 0 2 1 6182.69 6989.18 46.34 o 1 2 1 53.16 53.77 11.10 o 2 2 1 184.39 212.60 14.28 o 3 2 1 1175.37 1052.04 29.52 o 4 2 1 3552.12 4093.67 109.36 o 5 2 1 2054.02 1961.67 52.41 o 6 2 1 203.20 209.03 17.10 o 7 2 1 498.18 493.41 19.54 o 8 2 1 5152.64 5127.48 106.21 o 9 2 1 403.79 415.36 31.85 o 10 2 1 129.28 125.95 31.48 o 11 2 1 2.10 11.14 31.56 o 12 2 1 240.94 216.03 39.12 o 13 2 1 158.51 108.49 38.67 o 14 2 1 2.22 0.00 45.75 o 15 2 1 0.18 4.38 52.75 o -15 3 1 42.49 0.00 46.55 o -14 3 1 15.64 15.79 40.73 o -13 3 1 47.01 50.99 40.21 o -12 3 1 468.24 408.51 42.53 o -11 3 1 1503.72 1634.03 48.58 o -10 3 1 1.96 0.00 32.90 o -9 3 1 127.44 99.83 29.64 o -8 3 1 305.20 292.48 24.44 o -7 3 1 395.23 384.92 28.45 o -6 3 1 50.54 20.96 16.61 o -5 3 1 680.52 653.01 33.03 o -4 3 1 7324.07 7680.31 83.34 o -3 3 1 12845.73 12621.13 123.79 o -2 3 1 7642.94 8340.74 87.46 o -1 3 1 6848.88 7102.42 54.71 o 0 3 1 11833.82 12107.77 145.89 o 1 3 1 8430.25 8460.30 62.58 o 2 3 1 5021.30 5195.43 45.91 o 3 3 1 268.03 290.49 21.47 o 4 3 1 48.82 68.24 18.41 o 5 3 1 6407.77 6167.76 98.65 o 6 3 1 2212.79 2248.06 26.06 o 7 3 1 5638.00 5715.10 46.12 o 8 3 1 2856.04 2767.72 46.60 o 9 3 1 1185.89 1228.66 37.20 o 10 3 1 2642.53 2670.26 59.31 o 11 3 1 2.35 24.05 36.12 o 12 3 1 404.15 418.96 41.61 o 13 3 1 48.20 76.34 39.36 o 14 3 1 97.02 75.01 42.90 o -14 4 1 0.31 8.89 42.74 o -13 4 1 994.44 1024.52 69.47 o -12 4 1 284.59 249.63 41.35 o -11 4 1 15.07 35.18 38.21 o -10 4 1 114.96 114.70 37.00 o -9 4 1 311.02 265.77 30.52 o -8 4 1 315.97 336.16 32.56 o -7 4 1 1610.69 1653.95 34.39 o -6 4 1 382.88 425.47 17.39 o -5 4 1 10695.06 11047.87 109.07 o -4 4 1 119.76 118.49 13.13 o -3 4 1 222.45 262.48 16.80 o -2 4 1 6716.80 6842.08 44.24 o -1 4 1 7492.55 7844.67 81.26 o 0 4 1 9574.20 9417.60 70.94 o 1 4 1 1770.87 1747.36 25.63 o 2 4 1 18857.63 20095.48 106.86 o 3 4 1 1912.85 1813.34 43.12 o 4 4 1 10345.27 10489.77 74.06 o 5 4 1 110.20 92.50 22.11 o 6 4 1 311.34 307.32 23.22 o 7 4 1 3077.18 3187.65 74.42 o 8 4 1 3070.64 3181.06 61.04 o 9 4 1 1001.46 1059.87 39.55 o 10 4 1 593.89 567.95 46.83 o 11 4 1 41.64 49.07 37.31 o 12 4 1 202.14 217.06 40.96 o 13 4 1 18.52 0.00 41.03 o 14 4 1 38.41 22.83 43.52 o -14 5 1 27.27 7.53 43.44 o -13 5 1 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73.29 o -7 6 1 86.59 69.10 26.70 o -6 6 1 1573.90 1564.05 36.23 o -5 6 1 9853.83 9850.05 176.75 o -4 6 1 681.64 636.59 31.87 o -3 6 1 2176.23 2188.29 36.50 o -2 6 1 953.62 955.39 24.58 o -1 6 1 14951.34 15140.98 99.21 o 0 6 1 4.09 17.45 14.18 o 1 6 1 12032.29 12230.71 133.90 o 2 6 1 1115.68 1144.57 24.96 o 3 6 1 820.53 905.14 25.61 o 4 6 1 3269.13 3299.92 78.40 o 5 6 1 64.65 72.53 20.19 o 6 6 1 115.85 129.61 23.83 o 7 6 1 1469.56 1427.39 42.85 o 8 6 1 333.39 322.21 34.83 o 9 6 1 60.73 97.71 29.73 o 10 6 1 2.26 37.20 35.78 o 11 6 1 57.25 73.38 38.62 o 12 6 1 357.79 365.50 43.22 o 13 6 1 11.19 3.53 42.11 o -13 7 1 15.40 21.69 46.02 o -12 7 1 2.97 0.00 40.52 o -11 7 1 416.72 420.26 64.66 o -10 7 1 22.44 10.93 32.03 o -9 7 1 284.40 270.68 38.06 o -8 7 1 2546.45 2442.13 170.39 o -7 7 1 911.65 812.76 48.79 o -6 7 1 1597.06 1583.70 38.45 o -5 7 1 364.90 345.12 26.88 o -4 7 1 170.45 115.06 30.70 o -3 7 1 1431.15 1300.50 51.74 o -2 7 1 64.23 74.46 19.22 o -1 7 1 8678.60 8601.13 82.32 o 0 7 1 3725.55 3041.84 171.48 o 1 7 1 3478.84 3201.83 41.51 o 2 7 1 7584.15 7455.45 116.95 o 3 7 1 2346.10 2362.64 41.28 o 4 7 1 2081.66 2176.85 34.21 o 5 7 1 6198.68 6415.09 67.32 o 6 7 1 1141.55 1003.01 61.64 o 7 7 1 276.69 308.99 32.96 o 8 7 1 544.73 606.76 39.74 o 9 7 1 136.17 127.76 38.10 o 10 7 1 896.34 999.61 58.73 o 11 7 1 226.12 153.98 49.60 o 12 7 1 74.58 55.49 51.30 o 13 7 1 4.91 26.54 55.10 o -13 8 1 89.51 52.18 78.19 o -12 8 1 5.85 26.64 60.10 o -11 8 1 29.52 0.00 51.56 o -10 8 1 235.67 169.50 46.77 o -9 8 1 1376.95 1075.45 56.98 o -8 8 1 320.67 329.06 33.24 o -7 8 1 117.31 180.15 30.24 o -6 8 1 61.52 66.58 28.09 o -5 8 1 2413.84 2398.62 41.85 o -4 8 1 104.18 58.67 33.27 o -3 8 1 36.96 46.36 27.45 o -2 8 1 829.04 851.71 30.28 o -1 8 1 4198.00 3762.27 59.11 o 0 8 1 3.52 8.76 18.09 o 1 8 1 882.98 901.52 32.90 o 2 8 1 1133.87 1170.84 36.43 o 3 8 1 80.86 80.27 19.48 o 4 8 1 520.72 504.81 29.02 o 5 8 1 21.96 36.27 27.39 o 6 8 1 392.16 338.89 30.35 o 7 8 1 3.84 0.00 29.65 o 8 8 1 263.39 269.90 39.17 o 9 8 1 277.66 270.57 40.82 o 10 8 1 45.45 59.08 46.89 o 11 8 1 179.71 169.71 46.81 o 12 8 1 12.44 21.31 54.21 o -12 9 1 51.71 95.98 66.55 o -11 9 1 88.76 42.47 58.62 o -10 9 1 110.03 62.94 44.96 o -9 9 1 852.46 853.60 43.76 o -8 9 1 597.55 445.07 47.71 o -7 9 1 5509.75 5816.93 149.94 o -6 9 1 162.60 96.46 38.84 o -5 9 1 752.86 752.39 43.41 o -4 9 1 6060.85 6176.79 94.71 o -3 9 1 62.97 54.43 30.05 o -2 9 1 130.02 142.48 30.21 o -1 9 1 1325.08 1354.00 38.25 o 0 9 1 53.59 47.52 29.23 o 1 9 1 11632.09 12007.46 137.48 o 2 9 1 1017.93 930.04 33.26 o 3 9 1 2435.96 2484.71 56.24 o 4 9 1 151.96 151.27 25.43 o 5 9 1 49.28 47.02 28.10 o 6 9 1 1115.48 1061.80 56.33 o 7 9 1 211.01 178.02 33.24 o 8 9 1 48.80 45.90 33.00 o 9 9 1 1357.28 994.04 65.05 o 10 9 1 128.66 68.80 49.43 o 11 9 1 228.12 242.49 52.44 o 12 9 1 153.55 142.03 65.62 o -11 10 1 608.45 698.18 131.20 o -10 10 1 96.25 46.26 71.23 o -9 10 1 539.18 445.13 61.51 o -8 10 1 14.68 28.14 43.63 o -7 10 1 95.57 103.20 42.24 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