#------------------------------------------------------------------------------ #$Date: 2018-02-17 09:21:53 +0200 (Sat, 17 Feb 2018) $ #$Revision: 206484 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/89/1548930.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_1548930 _cell_angle_alpha 90.000 _cell_angle_beta 98.895 _cell_angle_gamma 90.000 _cell_length_a 25.2888 _cell_length_b 10.0761 _cell_length_c 19.0503 _exptl_crystal_F_000 2160.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file sj4157Isup2.hkl _cod_data_source_block I _shelx_title ' KA186_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 539.40 _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 4 0 0 28717.66 25313.32 1024.26 o 6 0 0 204668.00 188266.58 5528.40 o 8 0 0 270.43 329.28 11.93 o 10 0 0 456.25 454.91 17.80 o 12 0 0 1656.98 1756.62 35.61 o 14 0 0 13493.76 14249.97 262.31 o 16 0 0 1601.33 1766.64 39.81 o 18 0 0 90.76 193.67 16.97 o 20 0 0 54.58 82.34 18.20 o 22 0 0 10160.11 10602.72 184.92 o 24 0 0 594.50 638.18 35.11 o 26 0 0 496.92 630.70 44.02 o 28 0 0 1103.13 1291.07 79.65 o 1 1 0 455.94 260.64 18.86 o 3 1 0 4643.98 3573.50 40.79 o 5 1 0 37278.39 32225.94 493.19 o 7 1 0 18099.90 19067.78 233.68 o 9 1 0 26411.46 26376.40 338.87 o 11 1 0 1502.35 1563.71 25.09 o 13 1 0 23953.35 24908.44 293.31 o 15 1 0 1411.83 1323.74 23.10 o 17 1 0 8040.71 8287.00 101.74 o 19 1 0 8472.21 8415.51 108.57 o 21 1 0 80.99 121.00 13.87 o 23 1 0 376.89 493.11 19.15 o 25 1 0 2471.31 2205.87 49.43 o 27 1 0 372.70 499.14 25.58 o 29 1 0 46.81 17.58 28.15 o 0 2 0 33173.29 42665.62 1220.00 o 2 2 0 1866.74 2013.92 47.47 o 4 2 0 5335.77 4604.06 60.33 o 6 2 0 5176.74 4727.71 57.14 o 8 2 0 2342.75 2622.44 33.58 o 10 2 0 3835.48 4506.29 58.33 o 12 2 0 815.71 940.52 18.34 o 14 2 0 205.85 363.73 21.69 o 16 2 0 2752.67 2683.45 38.38 o 18 2 0 19.62 14.54 11.21 o 20 2 0 86.39 182.62 24.06 o 22 2 0 842.79 1031.80 41.67 o 24 2 0 356.94 470.76 40.55 o 26 2 0 296.78 323.29 24.85 o 28 2 0 795.03 814.72 33.54 o 1 3 0 28501.03 36587.45 427.40 o 3 3 0 4447.72 4937.92 94.60 o 5 3 0 8422.09 9023.06 107.14 o 7 3 0 581.61 541.82 12.31 o 9 3 0 658.68 720.59 15.15 o 11 3 0 2237.40 2520.53 38.03 o 13 3 0 2436.17 2580.19 37.66 o 15 3 0 290.25 296.20 15.88 o 17 3 0 3193.40 3198.40 47.40 o 19 3 0 40.81 15.84 11.47 o 21 3 0 45.17 29.98 15.68 o 23 3 0 721.05 634.92 28.84 o 25 3 0 397.31 400.50 20.99 o 27 3 0 2097.57 1909.30 45.49 o 0 4 0 47881.04 59813.84 988.18 o 2 4 0 5973.47 7215.02 114.78 o 4 4 0 48780.95 49940.33 708.82 o 6 4 0 9288.09 8638.42 108.17 o 8 4 0 689.59 753.21 16.36 o 10 4 0 18371.47 19087.23 225.86 o 12 4 0 2664.73 2845.01 41.33 o 14 4 0 3177.17 3062.82 42.98 o 16 4 0 38.87 54.45 11.98 o 18 4 0 7954.35 7628.06 100.39 o 20 4 0 587.01 568.28 20.65 o 22 4 0 4483.07 4538.91 84.86 o 24 4 0 125.78 137.51 18.03 o 26 4 0 50.60 59.32 21.42 o 28 4 0 1153.22 1183.23 44.95 o 1 5 0 27642.51 33368.79 391.45 o 3 5 0 6558.90 7290.35 143.51 o 5 5 0 31805.28 32136.09 476.44 o 7 5 0 2986.35 2878.31 38.98 o 9 5 0 27827.16 27843.38 327.97 o 11 5 0 2059.25 2018.09 31.85 o 13 5 0 4705.84 4250.75 56.60 o 15 5 0 2820.36 2489.56 38.93 o 17 5 0 6361.24 6469.07 87.04 o 19 5 0 308.09 313.04 18.31 o 21 5 0 1078.74 1151.95 34.93 o 23 5 0 2519.03 2840.27 63.87 o 25 5 0 314.18 321.53 34.68 o 27 5 0 9.03 36.44 37.15 o 0 6 0 7033.00 7133.37 124.78 o 2 6 0 2234.66 2416.37 37.31 o 4 6 0 13951.16 14163.18 229.43 o 6 6 0 828.95 628.00 17.89 o 8 6 0 774.45 738.51 19.24 o 10 6 0 2346.97 2018.20 33.03 o 12 6 0 1754.31 1576.45 30.87 o 14 6 0 161.67 108.33 13.72 o 16 6 0 2178.80 1950.43 36.36 o 18 6 0 4877.16 4767.08 76.04 o 20 6 0 56.77 78.15 23.94 o 22 6 0 47.82 202.56 21.20 o 24 6 0 1038.62 1140.39 50.60 o 1 7 0 1970.25 2571.50 41.21 o 3 7 0 191.31 125.49 13.99 o 5 7 0 695.70 791.85 25.95 o 7 7 0 3.79 -16.21 10.80 o 9 7 0 230.37 152.75 12.37 o 11 7 0 1227.03 1193.86 38.06 o 13 7 0 0.34 -25.46 17.42 o 15 7 0 72.26 57.37 19.62 o 17 7 0 116.76 130.39 19.27 o 19 7 0 126.44 3.83 20.45 o 21 7 0 576.73 502.21 31.99 o 23 7 0 61.82 106.87 35.14 o 0 8 0 7982.16 9765.25 186.46 o 2 8 0 54.23 22.98 14.58 o 4 8 0 3470.48 4068.61 64.35 o 6 8 0 3755.19 4053.63 52.66 o 8 8 0 76.38 63.72 12.94 o 10 8 0 652.82 746.73 23.28 o 12 8 0 20.33 27.12 18.35 o 14 8 0 20.82 16.76 19.60 o 16 8 0 539.11 527.03 31.66 o 18 8 0 2599.87 2359.40 60.34 o 20 8 0 207.36 280.51 45.55 o 22 8 0 837.83 908.94 49.26 o 1 9 0 2014.91 2400.37 45.94 o 3 9 0 2015.86 1981.65 41.96 o 5 9 0 2984.99 3224.25 70.09 o 7 9 0 421.80 369.66 23.48 o 9 9 0 6813.77 6425.85 92.60 o 11 9 0 7.96 -10.16 16.13 o 13 9 0 3000.01 2686.48 55.79 o 15 9 0 23.04 51.76 24.45 o 17 9 0 1333.38 1247.70 50.81 o 19 9 0 464.14 457.32 43.70 o 0 10 0 12561.79 14443.27 395.27 o 2 10 0 617.49 756.47 62.64 o 4 10 0 9511.03 10012.86 157.13 o 6 10 0 797.64 884.21 30.04 o 8 10 0 1487.46 1299.35 39.19 o 10 10 0 5511.10 5259.06 86.15 o 12 10 0 263.26 252.67 27.10 o 14 10 0 1853.59 1741.70 62.24 o 16 10 0 2.27 -46.21 39.93 o 1 11 0 1785.81 2063.01 72.39 o 3 11 0 161.03 216.61 40.05 o 5 11 0 2037.30 2094.75 70.14 o 7 11 0 28.24 59.78 43.66 o 9 11 0 476.18 504.93 42.37 o 11 11 0 317.58 476.07 41.75 o -29 1 1 101.76 157.02 27.43 o -27 1 1 2.73 3.92 21.16 o -25 1 1 6.20 76.28 19.98 o -23 1 1 868.73 1003.95 28.71 o -21 1 1 6.27 69.36 14.32 o -19 1 1 413.82 546.58 18.37 o -17 1 1 648.65 570.66 20.63 o -15 1 1 6332.71 6216.02 77.03 o -13 1 1 4543.88 4527.03 62.61 o -11 1 1 35988.77 33264.92 374.69 o -9 1 1 6974.62 7048.17 81.10 o -7 1 1 36310.49 34984.93 427.40 o -5 1 1 80173.30 79031.09 1687.42 o -3 1 1 863.45 672.53 12.64 o 1 1 1 43267.30 36958.68 1494.74 o 3 1 1 133.60 132.62 4.06 o 5 1 1 71621.52 73279.69 1575.49 o 7 1 1 1049.16 781.38 13.83 o 9 1 1 54807.23 51330.05 692.74 o 11 1 1 188.03 258.81 14.26 o 13 1 1 1871.67 1581.50 27.05 o 15 1 1 317.40 429.60 13.37 o 17 1 1 2996.26 2908.75 41.14 o 19 1 1 602.78 629.73 25.60 o 21 1 1 57.41 41.12 13.95 o 23 1 1 1991.09 2000.20 37.91 o 25 1 1 3.91 50.69 18.85 o 27 1 1 25.87 -8.63 21.68 o 29 1 1 45.18 20.79 30.26 o -28 2 1 700.26 802.35 32.49 o -26 2 1 336.38 433.10 23.39 o -24 2 1 3449.76 3321.90 57.41 o -22 2 1 3378.83 3393.13 52.69 o -20 2 1 7387.60 7327.51 92.56 o -18 2 1 381.17 388.99 14.84 o -16 2 1 117.79 102.93 10.11 o -14 2 1 6852.05 6613.46 84.95 o -12 2 1 730.94 1133.80 21.07 o -10 2 1 7766.71 6859.56 79.60 o -8 2 1 1332.26 1249.68 16.80 o -6 2 1 79923.74 79317.57 1723.30 o -4 2 1 59863.44 58880.12 2380.48 o -2 2 1 54425.55 46040.64 2465.31 o 0 2 1 19404.49 19944.05 315.94 o 2 2 1 2448.14 1976.91 59.84 o 4 2 1 23844.89 22347.13 261.36 o 6 2 1 36.28 25.68 4.89 o 8 2 1 33631.07 30634.95 359.02 o 10 2 1 62.11 138.42 15.31 o 12 2 1 9029.50 7925.04 117.63 o 14 2 1 1739.44 1430.16 25.57 o 16 2 1 5424.86 5297.90 70.78 o 18 2 1 5923.42 5626.04 72.39 o 20 2 1 6967.25 7165.75 90.95 o 22 2 1 6145.62 6279.68 82.32 o 24 2 1 34.01 31.94 17.41 o 26 2 1 212.90 257.98 23.56 o 28 2 1 235.16 248.82 25.94 o -27 3 1 457.70 525.30 27.77 o -25 3 1 1364.45 1379.59 32.09 o -23 3 1 942.09 1133.23 30.08 o -21 3 1 57.90 128.31 20.88 o -19 3 1 474.66 470.53 15.12 o -17 3 1 1399.22 1394.37 25.02 o -15 3 1 6052.49 6160.02 76.62 o -13 3 1 4448.03 4504.51 54.87 o -11 3 1 32658.31 30246.05 371.02 o -9 3 1 12607.98 12569.43 155.95 o -7 3 1 2187.57 1976.38 25.42 o -5 3 1 44721.21 43044.63 551.55 o -3 3 1 33.42 54.24 4.87 o -1 3 1 52691.24 54730.66 866.12 o 1 3 1 11678.16 12705.50 200.92 o 3 3 1 11854.53 13537.83 286.85 o 5 3 1 16932.93 17568.38 226.40 o 7 3 1 18506.93 18459.89 217.40 o 9 3 1 1766.54 2366.90 32.23 o 11 3 1 26543.13 26883.02 330.38 o 13 3 1 23005.63 22623.09 279.20 o 15 3 1 886.89 833.89 21.53 o 17 3 1 11023.54 10996.17 133.33 o 19 3 1 3505.41 3511.96 49.66 o 21 3 1 80.67 35.62 11.93 o 23 3 1 3480.20 3462.76 51.42 o 25 3 1 208.96 260.37 17.72 o 27 3 1 255.27 297.87 25.74 o -28 4 1 131.43 229.45 36.82 o -26 4 1 719.87 685.11 33.49 o -24 4 1 46.13 99.43 25.23 o -22 4 1 4486.24 4183.45 67.71 o -20 4 1 1148.98 1154.70 37.88 o -18 4 1 872.28 840.24 27.37 o -16 4 1 158.98 203.30 15.99 o -14 4 1 155.11 144.49 14.00 o -12 4 1 4462.33 4492.16 60.48 o -10 4 1 1763.26 1470.28 24.16 o -8 4 1 849.45 1026.13 18.51 o -6 4 1 9806.11 8952.67 111.93 o -4 4 1 306.23 213.32 7.60 o -2 4 1 18574.77 20624.48 311.62 o 0 4 1 9652.31 11061.54 121.74 o 2 4 1 14943.93 18520.13 332.05 o 4 4 1 26788.90 29962.40 547.83 o 6 4 1 660.15 795.14 17.98 o 8 4 1 2150.30 1895.18 27.63 o 10 4 1 4267.84 4473.90 59.84 o 12 4 1 1144.98 1102.37 22.12 o 14 4 1 5228.66 5495.90 73.11 o 16 4 1 14.91 10.41 12.34 o 18 4 1 2766.64 3021.06 52.04 o 20 4 1 2.18 34.69 15.13 o 22 4 1 70.04 159.59 18.00 o 24 4 1 908.80 914.50 30.73 o 26 4 1 1217.82 1443.96 46.69 o -27 5 1 318.86 334.51 41.29 o -25 5 1 4.08 2.07 31.24 o -23 5 1 718.08 762.29 35.44 o -21 5 1 190.56 201.58 24.60 o -19 5 1 18.53 38.20 19.47 o -17 5 1 785.59 955.38 37.19 o -15 5 1 808.37 839.63 28.01 o -13 5 1 291.58 387.03 17.53 o -11 5 1 48.33 34.79 10.13 o -9 5 1 883.68 1063.43 19.95 o -7 5 1 379.01 375.63 20.12 o -5 5 1 11528.19 13095.21 171.85 o -3 5 1 3.41 -11.82 7.88 o -1 5 1 623.95 834.60 20.26 o 1 5 1 6015.02 7540.10 84.87 o 3 5 1 1497.58 1460.81 32.38 o 5 5 1 743.40 694.46 29.26 o 7 5 1 13.74 11.38 8.90 o 9 5 1 3691.16 3633.66 50.71 o 11 5 1 2734.59 2578.36 37.84 o 13 5 1 309.65 312.23 16.13 o 15 5 1 12.10 17.31 12.72 o 17 5 1 485.12 358.09 19.27 o 19 5 1 158.88 154.41 17.13 o 21 5 1 39.22 84.56 18.84 o 23 5 1 187.72 222.63 30.42 o 25 5 1 461.58 387.58 27.18 o -24 6 1 790.67 884.75 42.53 o -22 6 1 450.67 501.88 49.24 o -20 6 1 1798.28 1718.70 51.58 o -18 6 1 11.08 23.13 15.57 o -16 6 1 302.86 314.50 20.48 o -14 6 1 91.52 82.60 13.07 o -12 6 1 3337.27 3291.43 47.05 o -10 6 1 9674.54 9098.55 111.40 o -8 6 1 0.06 -7.38 9.22 o -6 6 1 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84.96 o 11 7 1 1953.45 1794.07 32.61 o 13 7 1 7872.27 7220.66 92.75 o 15 7 1 1077.97 1004.00 37.45 o 17 7 1 3909.82 3911.68 64.41 o 19 7 1 1216.70 1213.10 44.57 o 21 7 1 1113.20 1169.95 50.35 o 23 7 1 1316.97 1506.59 59.77 o -22 8 1 2.58 -46.11 36.38 o -20 8 1 1046.57 956.73 44.50 o -18 8 1 358.69 275.51 24.69 o -16 8 1 4185.20 3980.28 74.48 o -14 8 1 2456.74 2181.91 51.42 o -12 8 1 518.45 594.28 26.25 o -10 8 1 4374.50 4113.89 55.99 o -8 8 1 105.82 85.60 13.68 o -6 8 1 3958.23 4042.72 59.56 o -4 8 1 544.00 538.86 18.17 o -2 8 1 10734.98 11554.27 141.18 o 0 8 1 1059.66 1007.95 29.64 o 2 8 1 3248.45 3506.80 53.30 o 4 8 1 3709.96 3608.89 52.98 o 6 8 1 345.11 236.84 16.99 o 8 8 1 5984.21 5661.03 69.35 o 10 8 1 31.31 30.89 13.96 o 12 8 1 4051.48 3853.91 70.98 o 14 8 1 3112.96 2868.39 52.83 o 16 8 1 1270.35 1361.14 41.91 o 18 8 1 4172.74 4261.43 92.21 o 20 8 1 153.19 185.31 36.22 o -19 9 1 41.91 -24.15 38.93 o -17 9 1 161.94 378.27 62.37 o -15 9 1 381.81 387.43 28.03 o -13 9 1 1169.79 1131.02 35.22 o -11 9 1 12.24 23.68 17.02 o -9 9 1 14.55 20.38 19.07 o -7 9 1 2043.36 2001.03 46.57 o -5 9 1 5.86 -20.71 17.49 o -3 9 1 497.37 509.17 23.96 o -1 9 1 998.33 899.40 32.03 o 1 9 1 347.73 393.34 23.05 o 3 9 1 778.09 622.44 22.97 o 5 9 1 2725.15 2744.25 68.52 o 7 9 1 108.46 85.71 22.24 o 9 9 1 1145.59 1005.56 37.07 o 11 9 1 1249.53 1119.79 38.38 o 13 9 1 106.20 157.93 21.77 o 15 9 1 442.21 365.31 26.38 o 17 9 1 136.15 292.32 38.07 o 19 9 1 104.67 105.10 39.92 o -16 10 1 71.48 151.58 61.02 o -14 10 1 50.78 104.66 32.16 o -12 10 1 168.07 205.54 27.94 o -10 10 1 61.82 50.79 20.32 o -8 10 1 636.39 582.41 28.89 o -6 10 1 920.11 1069.56 53.90 o -4 10 1 11.64 1.67 27.53 o -2 10 1 2031.52 2546.35 152.72 o 0 10 1 1389.24 1700.18 70.42 o 2 10 1 230.73 257.51 61.09 o 4 10 1 1105.25 1133.80 49.90 o 6 10 1 178.88 190.35 24.82 o 8 10 1 248.11 210.81 24.14 o 10 10 1 717.59 681.80 27.77 o 12 10 1 347.75 372.55 35.28 o 14 10 1 5.38 4.50 37.86 o 16 10 1 1517.06 1436.26 74.44 o -11 11 1 2117.15 2238.83 79.47 o -9 11 1 1074.70 935.75 40.84 o -7 11 1 1946.92 2086.53 70.69 o -5 11 1 2256.88 2782.90 185.66 o -3 11 1 291.89 358.78 33.14 o -1 11 1 2182.66 2682.11 139.32 o 1 11 1 1.31 4.36 39.04 o 3 11 1 317.66 308.74 43.38 o 5 11 1 1296.42 1256.93 48.22 o 7 11 1 1731.75 1733.57 94.95 o 9 11 1 3042.49 2937.12 129.82 o 11 11 1 887.75 812.44 46.79 o -30 0 2 1177.96 1404.57 114.00 o -28 0 2 8.52 7.22 30.81 o -26 0 2 24.12 27.31 28.30 o -24 0 2 1777.99 1828.18 58.17 o -22 0 2 8978.78 8804.47 155.87 o -20 0 2 299.96 301.99 20.60 o -18 0 2 5743.52 5765.61 103.55 o -16 0 2 4004.55 3431.17 64.92 o -14 0 2 19083.09 18466.17 308.98 o -12 0 2 65387.66 60568.75 1096.99 o -10 0 2 8216.87 9266.62 144.39 o -8 0 2 159741.58 150990.94 4457.65 o -6 0 2 151412.06 128475.38 13572.35 o -4 0 2 13653.12 14702.79 243.45 o -2 0 2 26961.31 32152.80 1299.61 o 0 0 2 41380.95 32711.05 1451.23 o 2 0 2 239071.77 197938.09 8124.77 o 4 0 2 2801.00 1972.40 34.37 o 6 0 2 54635.61 56212.70 1822.80 o 8 0 2 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