#------------------------------------------------------------------------------ #$Date: 2019-01-24 05:37:59 +0200 (Thu, 24 Jan 2019) $ #$Revision: 213283 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108359.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_2108359 _cell_angle_alpha 90.000 _cell_angle_beta 98.153 _cell_angle_gamma 90.000 _cell_length_a 10.3405 _cell_length_b 8.6279 _cell_length_c 19.5937 _exptl_crystal_F_000 930.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file um50213sup4.hkl _cod_data_source_block 3 _shelx_title ' 3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.41 _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 0 129.86 298.87 12.42 o 4 0 0 18935.34 19888.34 453.05 o 6 0 0 3.16 0.00 10.23 o 8 0 0 11020.61 10815.57 263.06 o 10 0 0 524.63 515.17 44.57 o 12 0 0 1055.85 1211.55 71.61 o 1 1 0 8440.86 10329.03 140.80 o 2 1 0 8926.48 9228.87 133.95 o 3 1 0 2288.44 2330.30 34.03 o 4 1 0 2442.54 3012.30 240.05 o 5 1 0 2692.65 3052.13 57.35 o 6 1 0 166.73 180.91 12.59 o 7 1 0 5745.19 5963.66 107.22 o 8 1 0 218.27 259.53 18.34 o 9 1 0 836.88 996.11 35.12 o 10 1 0 78.37 103.46 15.04 o 11 1 0 1316.63 1389.90 39.65 o 12 1 0 126.12 149.72 20.95 o 0 2 0 68337.38 69867.33 2875.07 o 1 2 0 18982.66 21371.93 321.16 o 2 2 0 143.24 142.37 5.03 o 3 2 0 11776.56 13509.73 210.96 o 4 2 0 11058.60 10622.12 176.77 o 5 2 0 7157.01 7634.54 104.88 o 6 2 0 294.45 282.89 16.51 o 7 2 0 3195.05 2931.17 48.92 o 8 2 0 4064.69 4186.28 67.21 o 9 2 0 2539.24 2569.50 49.07 o 10 2 0 170.87 209.83 17.82 o 11 2 0 112.25 159.70 18.82 o 1 3 0 224.84 263.54 15.79 o 2 3 0 392.66 379.12 11.31 o 3 3 0 610.40 630.70 24.05 o 4 3 0 218.84 364.98 12.39 o 5 3 0 386.72 367.83 12.23 o 6 3 0 2003.96 2409.35 41.19 o 7 3 0 517.49 396.96 21.49 o 8 3 0 24.82 11.92 15.96 o 9 3 0 3192.37 2955.89 54.68 o 10 3 0 197.32 185.16 17.86 o 11 3 0 1045.18 1078.09 36.96 o 0 4 0 62.05 59.19 12.42 o 1 4 0 10450.58 11353.30 164.51 o 2 4 0 18033.21 19817.62 237.11 o 3 4 0 4864.63 5016.60 103.53 o 4 4 0 8.90 18.58 4.88 o 5 4 0 543.40 481.19 13.34 o 6 4 0 3586.80 3562.62 46.03 o 7 4 0 2216.24 2344.49 43.15 o 8 4 0 27.75 49.17 11.23 o 9 4 0 1167.42 1101.24 40.02 o 10 4 0 1728.64 1817.41 54.19 o 11 4 0 176.88 224.62 26.81 o 1 5 0 1213.74 1211.24 22.06 o 2 5 0 124.40 154.97 12.46 o 3 5 0 562.48 516.34 16.43 o 4 5 0 180.55 133.13 10.44 o 5 5 0 2265.15 2435.31 34.72 o 6 5 0 5.14 4.54 7.83 o 7 5 0 36.70 5.59 9.81 o 8 5 0 17.59 0.01 13.63 o 9 5 0 1255.44 1233.78 43.60 o 10 5 0 129.20 102.38 21.56 o 0 6 0 1621.36 2220.00 72.34 o 1 6 0 314.56 317.16 30.49 o 2 6 0 8107.39 8481.54 109.06 o 3 6 0 931.45 1204.73 25.18 o 4 6 0 172.90 178.04 13.85 o 5 6 0 14.58 0.00 8.18 o 6 6 0 3610.49 3791.75 58.60 o 7 6 0 316.44 302.34 18.67 o 8 6 0 89.18 76.11 18.06 o 9 6 0 171.77 187.21 23.18 o 1 7 0 8.12 9.27 15.21 o 2 7 0 41.24 21.02 8.26 o 3 7 0 273.30 226.87 13.15 o 4 7 0 100.95 137.11 12.13 o 5 7 0 37.83 26.87 12.92 o 6 7 0 919.73 1020.87 29.22 o 7 7 0 37.39 31.50 12.80 o 8 7 0 208.65 231.10 42.38 o 0 8 0 185.46 157.84 32.15 o 1 8 0 2014.97 2123.51 74.53 o 2 8 0 164.41 179.40 16.43 o 3 8 0 732.02 924.97 26.59 o 4 8 0 664.44 674.26 25.32 o 5 8 0 1381.30 1343.19 33.98 o 6 8 0 125.44 137.59 15.74 o 7 8 0 819.56 885.09 35.74 o 1 9 0 37.27 46.98 21.85 o 2 9 0 26.78 0.00 20.65 o 3 9 0 376.19 378.53 34.61 o 4 9 0 70.89 80.79 18.37 o 5 9 0 5.30 14.04 13.57 o 0 10 0 2020.59 2130.08 111.80 o 1 10 0 11.70 7.36 23.51 o 2 10 0 213.74 174.33 37.63 o -11 0 1 67.58 77.46 29.23 o -9 0 1 5596.53 5158.97 142.49 o -7 0 1 2439.65 2306.19 70.88 o -5 0 1 644.13 567.78 25.58 o -3 0 1 2588.90 3195.49 78.92 o -1 0 1 20084.81 19235.80 436.25 o 1 0 1 3402.77 4100.18 139.20 o 3 0 1 90.90 86.23 8.04 o 5 0 1 4334.40 4595.58 114.72 o 7 0 1 14350.56 13677.85 322.98 o 9 0 1 3.06 16.81 18.27 o 11 0 1 412.99 375.60 41.65 o -12 1 1 893.06 935.33 41.51 o -11 1 1 448.79 381.51 23.76 o -10 1 1 142.74 121.17 15.56 o -9 1 1 546.01 619.00 46.40 o -8 1 1 7174.54 7337.56 132.02 o -7 1 1 41.84 37.49 11.10 o -6 1 1 344.28 437.57 18.08 o -5 1 1 2972.71 2609.22 50.38 o -4 1 1 5560.18 5192.01 89.13 o -3 1 1 14935.37 15411.50 200.16 o -2 1 1 578.20 862.32 14.48 o -1 1 1 5736.33 5941.86 78.53 o 0 1 1 31995.26 36318.41 971.86 o 1 1 1 11302.51 11704.58 324.42 o 2 1 1 31702.35 32390.53 531.03 o 3 1 1 600.91 880.60 15.74 o 4 1 1 19392.27 19190.12 308.98 o 5 1 1 5166.47 5307.27 92.74 o 6 1 1 16.85 10.18 7.48 o 7 1 1 2.22 0.00 9.03 o 8 1 1 2992.83 3231.23 66.91 o 9 1 1 6.46 41.33 17.54 o 10 1 1 302.57 323.22 20.22 o 11 1 1 364.03 370.93 30.08 o 12 1 1 207.75 229.79 22.59 o -12 2 1 4.30 0.00 17.31 o -11 2 1 460.40 450.56 25.45 o -10 2 1 55.68 49.17 14.01 o -9 2 1 809.56 787.44 45.37 o -8 2 1 390.69 404.41 18.90 o -7 2 1 577.16 518.22 18.55 o -6 2 1 467.09 499.45 16.02 o -5 2 1 1067.53 884.78 19.40 o -4 2 1 1067.61 1331.98 91.87 o -3 2 1 1478.10 2137.49 42.32 o -2 2 1 2259.43 1703.60 21.01 o -1 2 1 6362.24 7241.02 104.44 o 0 2 1 4272.06 4268.80 100.03 o 1 2 1 2.54 22.95 3.60 o 2 2 1 184.78 171.03 5.15 o 3 2 1 685.08 482.96 9.18 o 4 2 1 16100.91 16139.31 187.98 o 5 2 1 67.53 39.76 6.12 o 6 2 1 6408.05 6074.92 86.75 o 7 2 1 4156.81 3913.81 61.30 o 8 2 1 1696.27 1849.52 37.53 o 9 2 1 325.87 357.70 19.24 o 10 2 1 574.99 551.12 27.25 o 11 2 1 358.36 362.18 23.27 o -11 3 1 875.32 910.49 35.31 o -10 3 1 544.81 441.00 22.77 o -9 3 1 285.06 249.49 21.18 o -8 3 1 75.04 96.94 11.95 o -7 3 1 3651.72 3803.42 60.86 o -6 3 1 3528.74 3387.87 53.70 o -5 3 1 8372.78 8032.75 98.55 o -4 3 1 5.16 7.32 4.90 o -3 3 1 5581.94 5159.53 58.40 o -2 3 1 2282.52 2167.18 32.90 o -1 3 1 11801.90 12694.33 151.88 o 0 3 1 1826.94 1995.37 37.20 o 1 3 1 23743.86 25256.44 769.75 o 2 3 1 4609.79 4216.71 119.66 o 3 3 1 2963.30 3125.17 41.56 o 4 3 1 2472.68 2375.34 33.44 o 5 3 1 1794.77 1796.79 25.53 o 6 3 1 1843.02 1899.89 30.11 o 7 3 1 1076.00 1204.02 27.50 o 8 3 1 1189.22 1048.40 28.89 o 9 3 1 238.23 244.63 17.26 o 10 3 1 19.58 0.00 13.19 o 11 3 1 73.68 100.07 22.44 o -11 4 1 897.48 819.66 43.90 o -10 4 1 1.78 8.44 16.84 o -9 4 1 34.12 38.46 13.33 o -8 4 1 1512.63 1642.17 36.52 o -7 4 1 9.42 21.30 7.90 o -6 4 1 14.47 27.78 7.18 o -5 4 1 613.50 616.02 14.56 o -4 4 1 3.25 0.00 5.43 o -3 4 1 3914.78 3784.16 100.80 o -2 4 1 1955.68 1857.49 35.30 o -1 4 1 617.31 464.17 11.52 o 0 4 1 2074.25 1891.97 34.13 o 1 4 1 9692.49 9704.69 142.74 o 2 4 1 3815.45 3909.61 61.38 o 3 4 1 982.24 950.73 30.90 o 4 4 1 1494.78 1213.08 19.61 o 5 4 1 4622.77 4413.04 53.65 o 6 4 1 2797.86 2949.61 39.67 o 7 4 1 393.09 367.31 15.55 o 8 4 1 197.82 140.00 13.78 o 9 4 1 1698.66 1652.70 50.42 o 10 4 1 7.45 20.98 17.55 o 11 4 1 3.12 0.00 19.55 o -10 5 1 2387.13 2401.05 64.72 o -9 5 1 22.17 23.91 19.36 o -8 5 1 525.27 545.13 29.33 o -7 5 1 8.72 0.00 8.72 o -6 5 1 5028.37 5234.41 77.15 o -5 5 1 3.39 0.00 8.79 o -4 5 1 64.91 25.86 7.42 o -3 5 1 7.48 9.41 5.75 o -2 5 1 16858.71 17863.54 215.79 o -1 5 1 23.52 53.27 11.05 o 0 5 1 1390.77 1586.46 30.31 o 1 5 1 1130.73 1344.69 20.52 o 2 5 1 12392.92 12588.80 155.78 o 3 5 1 108.18 113.46 10.34 o 4 5 1 9.82 0.00 5.64 o 5 5 1 217.24 274.63 14.45 o 6 5 1 1521.88 1677.47 32.30 o 7 5 1 415.66 310.46 15.49 o 8 5 1 20.14 28.79 14.44 o 9 5 1 21.96 9.22 16.64 o 10 5 1 441.95 354.54 60.65 o -9 6 1 58.76 56.18 19.45 o -8 6 1 1.48 1.01 14.88 o -7 6 1 312.01 413.33 31.33 o -6 6 1 47.90 41.38 10.14 o -5 6 1 173.33 188.23 12.54 o -4 6 1 0.56 0.00 8.26 o -3 6 1 3655.64 3629.50 53.12 o -2 6 1 93.05 96.30 12.27 o -1 6 1 465.74 360.16 23.92 o 0 6 1 2.04 0.00 11.12 o 1 6 1 2555.02 2533.92 33.61 o 2 6 1 1494.04 1468.08 27.59 o 3 6 1 423.13 335.64 18.77 o 4 6 1 327.05 284.75 20.99 o 5 6 1 2911.05 3164.84 50.26 o 6 6 1 148.05 106.92 11.81 o 7 6 1 471.91 420.77 19.88 o 8 6 1 400.20 383.01 26.58 o 9 6 1 1070.28 1160.80 45.10 o -8 7 1 228.71 176.84 22.66 o -7 7 1 1724.30 1829.96 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9 1 493.69 659.11 46.19 o 1 9 1 408.57 351.88 32.44 o 2 9 1 36.36 0.00 33.98 o 3 9 1 53.48 21.68 22.47 o 4 9 1 763.29 756.90 29.45 o 5 9 1 415.43 467.70 23.77 o -2 10 1 27.74 0.00 30.69 o -1 10 1 828.03 928.38 68.69 o 0 10 1 10.08 0.00 24.22 o 1 10 1 168.98 163.13 29.92 o 2 10 1 5.11 0.00 23.99 o -12 0 2 2073.73 2095.01 91.34 o -10 0 2 6.99 11.69 22.65 o -8 0 2 3404.79 3190.38 95.00 o -6 0 2 26.52 15.35 10.96 o -4 0 2 6919.02 6904.69 164.41 o -2 0 2 5765.68 5148.74 120.57 o 0 0 2 6573.74 6046.15 105.50 o 2 0 2 1874.78 1805.95 35.29 o 4 0 2 553.60 432.59 19.73 o 6 0 2 2566.10 2225.08 65.04 o 8 0 2 427.56 384.37 31.42 o 10 0 2 700.80 586.05 46.04 o -12 1 2 298.71 326.03 25.00 o -11 1 2 1.37 0.00 14.49 o -10 1 2 476.55 568.48 26.27 o -9 1 2 2924.67 2837.39 64.85 o -8 1 2 38.77 6.15 12.37 o -7 1 2 261.74 183.15 15.24 o -6 1 2 8.55 24.11 8.27 o -5 1 2 8679.84 8578.15 144.94 o -4 1 2 4630.18 5151.83 71.69 o -3 1 2 122.17 190.08 10.01 o -2 1 2 10.26 27.69 2.41 o -1 1 2 13043.88 16382.93 180.21 o 0 1 2 5422.48 5711.74 91.13 o 1 1 2 225.48 106.17 5.80 o 2 1 2 9993.95 9752.60 108.17 o 3 1 2 15962.88 16035.05 217.58 o 4 1 2 6429.44 7141.97 119.61 o 5 1 2 1290.53 1369.21 30.47 o 6 1 2 1400.44 1212.87 30.43 o 7 1 2 7701.75 7778.18 135.63 o 8 1 2 40.63 32.87 11.62 o 9 1 2 19.01 1.76 13.17 o 10 1 2 1060.15 1260.50 63.03 o 11 1 2 741.54 832.49 36.30 o -12 2 2 215.96 279.45 24.60 o -11 2 2 897.51 873.64 33.98 o -10 2 2 32.39 13.49 12.98 o -9 2 2 1564.05 1412.90 43.32 o -8 2 2 1814.47 1731.00 50.49 o -7 2 2 6.43 9.30 7.94 o -6 2 2 636.05 634.50 17.98 o -5 2 2 107.41 136.47 8.57 o -4 2 2 201.68 377.41 10.97 o -3 2 2 7094.64 8195.37 100.94 o -2 2 2 2600.53 2665.07 31.22 o -1 2 2 4022.02 3676.04 43.45 o 0 2 2 210.57 146.56 4.58 o 1 2 2 2609.81 2611.52 67.66 o 2 2 2 5241.68 5530.93 73.22 o 3 2 2 2195.72 2291.42 27.97 o 4 2 2 2156.05 2263.07 28.80 o 5 2 2 7.92 22.64 4.64 o 6 2 2 698.28 573.66 17.10 o 7 2 2 1.43 0.00 7.57 o 8 2 2 254.32 267.14 28.66 o 9 2 2 1513.37 1420.81 34.81 o 10 2 2 1586.05 1678.76 42.95 o 11 2 2 227.31 228.21 20.78 o -11 3 2 213.77 277.91 38.98 o -10 3 2 28.06 48.92 13.87 o -9 3 2 2.51 6.26 10.76 o -8 3 2 856.46 769.25 24.42 o -7 3 2 2332.46 2195.93 40.74 o -6 3 2 2609.65 2588.53 56.26 o -5 3 2 2826.35 2798.53 50.42 o -4 3 2 2137.31 1930.07 26.01 o -3 3 2 2781.56 3074.35 37.11 o -2 3 2 2593.04 3340.08 39.39 o -1 3 2 3319.72 3471.94 45.15 o 0 3 2 475.32 330.61 7.87 o 1 3 2 11272.18 10984.46 282.49 o 2 3 2 26784.24 27253.92 322.89 o 3 3 2 374.94 388.07 12.64 o 4 3 2 4280.05 4140.66 48.83 o 5 3 2 6603.20 6662.62 75.80 o 6 3 2 6736.20 6679.71 84.18 o 7 3 2 331.75 349.30 16.80 o 8 3 2 2181.99 2052.54 46.48 o 9 3 2 1394.14 1387.78 35.97 o 10 3 2 393.59 430.17 43.52 o 11 3 2 335.19 361.15 29.63 o -11 4 2 123.34 190.65 25.59 o -10 4 2 945.94 957.97 33.65 o -9 4 2 333.21 337.96 20.34 o -8 4 2 47.46 34.34 17.05 o -7 4 2 23.66 41.69 13.62 o -6 4 2 3381.90 3623.26 46.83 o -5 4 2 17.01 5.99 6.44 o -4 4 2 4.76 6.31 4.63 o -3 4 2 142.79 148.77 7.70 o -2 4 2 8548.22 8887.24 109.80 o -1 4 2 2701.13 2308.96 33.06 o 0 4 2 572.33 549.56 15.86 o 1 4 2 705.67 1099.82 23.57 o 2 4 2 1422.20 1455.65 24.34 o 3 4 2 19.99 14.92 5.48 o 4 4 2 750.57 731.64 20.40 o 5 4 2 247.38 180.71 10.84 o 6 4 2 374.20 324.58 12.60 o 7 4 2 6.74 0.00 7.49 o 8 4 2 1261.24 1181.17 38.23 o 9 4 2 4.99 0.00 14.96 o 10 4 2 337.12 365.97 27.89 o 11 4 2 59.76 63.56 31.06 o -10 5 2 31.02 46.91 19.33 o -9 5 2 0.33 0.00 14.88 o -8 5 2 60.74 60.75 15.60 o -7 5 2 5052.19 4875.08 68.43 o -6 5 2 1.52 14.37 10.13 o -5 5 2 564.40 612.87 21.02 o -4 5 2 174.04 172.20 20.09 o -3 5 2 6992.44 7622.53 97.46 o -2 5 2 109.33 165.65 29.59 o -1 5 2 396.58 397.88 19.37 o 0 5 2 2637.75 2826.44 47.54 o 1 5 2 13842.59 13235.09 204.77 o 2 5 2 800.59 818.15 18.49 o 3 5 2 2180.76 2269.33 36.18 o 4 5 2 157.29 131.23 11.18 o 5 5 2 6386.75 6389.20 90.50 o 6 5 2 80.67 52.26 9.48 o 7 5 2 673.05 690.84 22.96 o 8 5 2 71.41 98.30 19.73 o 9 5 2 2193.24 2100.99 57.76 o 10 5 2 4.34 21.15 19.03 o -9 6 2 10.38 7.26 17.69 o -8 6 2 4.71 0.00 14.88 o -7 6 2 224.79 225.89 14.77 o -6 6 2 1214.35 1275.82 29.33 o -5 6 2 1018.61 1144.23 29.29 o -4 6 2 13.84 3.49 12.66 o -3 6 2 271.18 262.04 12.87 o -2 6 2 577.50 510.05 16.04 o -1 6 2 1691.35 1629.08 33.84 o 0 6 2 301.20 212.78 33.62 o 1 6 2 299.96 291.66 28.79 o 2 6 2 1446.43 1384.51 47.15 o 3 6 2 241.58 268.67 20.04 o 4 6 2 311.18 292.40 14.77 o 5 6 2 347.54 371.74 20.40 o 6 6 2 413.83 433.57 31.85 o 7 6 2 10.96 0.00 10.71 o 8 6 2 634.34 699.82 45.31 o 9 6 2 40.76 5.37 22.29 o -8 7 2 355.37 334.12 26.73 o -7 7 2 744.81 914.18 32.27 o -6 7 2 1121.20 1202.73 31.00 o -5 7 2 134.48 80.88 11.61 o -4 7 2 271.87 241.42 14.25 o -3 7 2 1565.86 1851.14 34.44 o -2 7 2 1385.93 1622.84 37.53 o -1 7 2 26.04 0.00 8.73 o 0 7 2 3292.03 3209.10 80.71 o 1 7 2 1325.54 1474.39 35.69 o 2 7 2 1034.22 817.04 22.65 o 3 7 2 71.82 51.50 9.74 o 4 7 2 1833.54 1920.68 37.31 o 5 7 2 1856.29 1576.13 34.28 o 6 7 2 744.89 698.13 32.78 o 7 7 2 32.90 12.41 12.91 o 8 7 2 619.34 647.63 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