#------------------------------------------------------------------------------ #$Date: 2016-04-06 14:21:12 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181861 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/25/1542529.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_1542529 _cell_angle_alpha 90.000 _cell_angle_beta 91.917 _cell_angle_gamma 90.000 _cell_length_a 3.8320 _cell_length_b 13.0722 _cell_length_c 15.0036 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8307 _cod_data_source_file vm4006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UMD614_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2570.83 2533.01 35.08 o 2 0 0 5515.22 5366.76 73.86 o 3 0 0 1128.42 1094.89 24.02 o 4 0 0 1215.49 1193.90 37.62 o 1 1 0 4079.27 3913.80 38.81 o 2 1 0 1585.21 1516.89 17.52 o 3 1 0 1882.70 1834.45 23.37 o 4 1 0 1245.88 1247.60 23.43 o 0 2 0 7840.39 8706.49 133.78 o 1 2 0 38.90 39.28 3.10 o 2 2 0 1964.37 1812.91 21.12 o 3 2 0 633.27 778.27 15.48 o 4 2 0 190.79 230.08 12.54 o 1 3 0 1107.11 1048.18 17.41 o 2 3 0 616.11 651.16 13.36 o 3 3 0 225.86 244.84 8.91 o 4 3 0 208.61 300.11 13.33 o 0 4 0 1833.77 1984.30 29.70 o 1 4 0 49.13 27.42 5.73 o 2 4 0 419.08 434.88 8.64 o 3 4 0 8.36 83.49 32.32 o 4 4 0 0.06 25.78 11.13 o 1 5 0 819.98 865.86 16.47 o 2 5 0 2.88 1.63 7.89 o 3 5 0 236.15 248.14 10.06 o 4 5 0 54.35 142.76 13.22 o 0 6 0 2647.56 2531.21 35.61 o 1 6 0 604.77 705.82 15.55 o 2 6 0 5335.75 5590.42 79.56 o 3 6 0 829.09 881.14 22.62 o 4 6 0 211.12 236.47 19.65 o 1 7 0 8720.47 10010.64 136.17 o 2 7 0 634.01 654.16 20.20 o 3 7 0 1063.59 1064.16 26.86 o 4 7 0 988.09 1001.37 30.59 o 0 8 0 3803.28 3768.86 56.45 o 1 8 0 109.38 144.51 6.91 o 2 8 0 4194.56 4527.33 67.22 o 3 8 0 343.98 359.64 19.73 o 1 9 0 3386.75 3558.60 73.74 o 2 9 0 182.20 190.31 13.84 o 3 9 0 287.73 366.46 33.97 o 0 10 0 1875.21 1873.49 40.27 o 1 10 0 205.53 257.61 13.42 o 2 10 0 220.49 267.85 20.27 o 3 10 0 139.64 151.83 20.52 o 1 11 0 966.44 978.88 20.12 o 2 11 0 10.01 12.27 13.79 o 3 11 0 211.34 204.16 22.83 o 0 12 0 324.17 358.19 18.21 o 1 12 0 84.38 113.38 11.80 o 2 12 0 39.31 62.95 16.55 o 1 13 0 1190.82 1180.96 35.42 o 2 13 0 42.40 37.60 20.31 o 0 14 0 1519.67 1462.95 38.82 o 1 14 0 102.22 142.29 15.19 o 2 14 0 509.62 506.42 43.22 o 1 15 0 743.57 777.33 27.10 o -3 1 1 238.61 460.93 24.35 o -2 1 1 119.82 116.96 5.22 o -1 1 1 119.61 114.49 4.03 o 1 1 1 224.40 188.92 4.83 o 2 1 1 227.11 206.06 6.21 o 3 1 1 13.58 28.95 26.60 o 4 1 1 45.16 38.84 9.32 o -4 2 1 1847.88 1880.64 30.40 o -3 2 1 106.95 138.76 8.08 o -2 2 1 576.59 478.81 10.04 o -1 2 1 2241.09 1990.71 22.09 o 0 2 1 2928.15 3379.15 61.51 o 1 2 1 23127.19 22170.44 230.90 o 2 2 1 139.74 174.60 5.98 o 3 2 1 1136.40 1102.46 17.71 o 4 2 1 174.47 283.09 15.09 o -4 3 1 160.62 204.61 12.97 o -3 3 1 2749.39 2609.15 31.11 o -2 3 1 5317.07 5195.08 56.47 o -1 3 1 6434.73 6677.06 90.60 o 0 3 1 13138.64 14591.46 165.79 o 1 3 1 779.35 793.96 10.98 o 2 3 1 8060.38 7736.25 82.62 o 3 3 1 45.02 80.20 7.51 o 4 3 1 626.71 666.69 20.55 o -4 4 1 2281.96 2231.53 39.69 o -3 4 1 56.78 33.62 6.93 o -2 4 1 3163.02 2993.75 36.88 o -1 4 1 10856.74 11998.43 161.28 o 0 4 1 2354.51 2593.47 29.21 o 1 4 1 7000.74 7596.35 103.27 o 2 4 1 15.68 21.93 4.26 o 3 4 1 4455.35 4306.35 53.50 o 4 4 1 555.40 575.14 19.25 o -4 5 1 79.12 59.95 13.60 o -3 5 1 1761.65 1731.64 23.14 o -2 5 1 1407.89 1441.98 26.45 o -1 5 1 3472.81 3875.99 54.74 o 0 5 1 6197.68 6638.52 80.87 o 1 5 1 626.66 684.60 14.56 o 2 5 1 4746.95 4738.11 81.36 o 3 5 1 72.63 81.74 8.68 o 4 5 1 632.86 641.46 22.89 o -4 6 1 284.19 311.16 18.73 o -3 6 1 230.46 270.00 14.08 o -2 6 1 1091.46 1062.41 23.04 o -1 6 1 2952.23 3291.30 47.64 o 0 6 1 6.34 21.35 4.43 o 1 6 1 1049.64 1016.56 21.44 o 2 6 1 49.53 83.68 9.62 o 3 6 1 873.55 906.29 26.62 o 4 6 1 77.25 137.71 13.53 o -4 7 1 94.23 159.49 17.46 o -3 7 1 469.34 500.43 19.45 o -2 7 1 27.02 41.07 10.12 o -1 7 1 67.96 70.98 7.60 o 0 7 1 1364.13 1436.85 16.85 o 2 7 1 640.76 668.66 20.47 o 3 7 1 108.82 177.90 22.74 o 4 7 1 260.03 253.29 18.62 o -3 8 1 118.46 151.45 14.27 o -2 8 1 38.40 51.04 11.09 o -1 8 1 14.75 23.18 7.64 o 0 8 1 293.14 351.41 8.27 o 1 8 1 271.51 313.25 10.27 o 2 8 1 82.96 196.39 13.55 o 3 8 1 247.93 250.04 16.76 o -3 9 1 433.41 486.72 31.85 o -2 9 1 207.41 224.78 14.07 o -1 9 1 452.64 467.41 13.20 o 0 9 1 2109.52 2164.50 26.97 o 1 9 1 800.58 894.12 29.81 o 2 9 1 348.87 404.84 17.91 o 3 9 1 96.72 112.37 14.67 o -3 10 1 371.14 411.03 22.11 o -2 10 1 1396.92 1457.84 32.84 o -1 10 1 1320.40 1401.88 23.32 o 0 10 1 6.43 13.13 8.82 o 1 10 1 4052.16 4267.10 88.32 o 2 10 1 91.65 114.93 14.93 o 3 10 1 1147.58 1163.88 36.66 o -3 11 1 1431.41 1437.33 41.02 o -2 11 1 509.69 510.74 20.42 o -1 11 1 544.29 562.17 16.71 o 0 11 1 6289.26 6282.56 71.48 o 1 11 1 1951.31 1995.60 40.61 o 2 11 1 1180.31 1298.86 34.36 o 3 11 1 46.86 24.30 20.30 o -2 12 1 397.65 420.54 19.78 o -1 12 1 176.42 210.59 11.36 o 0 12 1 38.33 55.79 8.19 o 1 12 1 2545.88 2634.54 59.93 o 2 12 1 107.40 117.37 23.51 o -2 13 1 541.42 567.30 33.07 o -1 13 1 499.04 540.58 18.93 o 0 13 1 1528.94 1483.11 31.48 o 1 13 1 208.57 233.55 12.84 o 2 13 1 774.13 771.42 25.20 o -2 14 1 382.90 329.01 25.74 o -1 14 1 551.22 560.68 23.29 o 0 14 1 362.72 356.99 15.15 o 1 14 1 460.49 486.46 19.65 o 2 14 1 0.70 8.26 15.45 o -1 15 1 18.56 17.47 14.61 o 0 15 1 2.91 -0.81 10.94 o 1 15 1 12.13 10.71 14.34 o -4 0 2 197.51 219.59 19.46 o -3 0 2 8110.19 8147.52 112.31 o -2 0 2 393.83 330.18 11.10 o -1 0 2 13053.66 12526.16 184.73 o 1 0 2 34672.64 32721.34 434.00 o 2 0 2 4639.26 4342.03 60.88 o 3 0 2 262.05 255.43 11.94 o 4 0 2 1419.48 1414.91 38.32 o -4 1 2 1332.62 1354.28 27.02 o -3 1 2 4.10 12.73 6.27 o -2 1 2 5989.40 5607.80 56.34 o -1 1 2 1223.41 1177.33 12.93 o 0 1 2 113.09 122.39 3.23 o 1 1 2 28159.17 26681.07 267.68 o 2 1 2 2497.39 2478.70 26.80 o 3 1 2 3081.94 3012.00 33.64 o 4 1 2 26.16 30.94 9.64 o -4 2 2 22.57 158.56 14.07 o -3 2 2 1824.40 1769.35 23.35 o -2 2 2 30.44 23.79 4.44 o -1 2 2 2628.80 2585.76 27.29 o 0 2 2 2463.98 2787.90 35.09 o 1 2 2 1977.59 1887.95 19.20 o 2 2 2 352.00 310.16 7.69 o 3 2 2 30.31 53.32 6.34 o 4 2 2 847.29 844.88 22.15 o -4 3 2 58.40 88.75 11.24 o -3 3 2 4.13 48.46 11.19 o -2 3 2 224.49 215.73 8.93 o -1 3 2 477.79 470.13 7.98 o 0 3 2 2974.25 3239.91 35.33 o 1 3 2 218.62 231.48 5.69 o 2 3 2 207.91 240.50 10.77 o 3 3 2 733.74 835.62 17.21 o 4 3 2 14.49 62.38 11.37 o -4 4 2 120.56 263.62 30.16 o -3 4 2 2.58 -6.65 6.65 o -2 4 2 58.81 67.16 4.87 o -1 4 2 1872.44 2034.50 30.62 o 0 4 2 387.41 454.35 7.34 o 1 4 2 375.96 385.88 7.00 o 2 4 2 189.02 226.67 9.39 o 3 4 2 0.06 41.38 7.60 o 4 4 2 0.23 32.61 11.37 o -4 5 2 327.41 318.43 13.66 o -3 5 2 86.78 108.13 12.72 o -2 5 2 837.12 797.87 19.52 o -1 5 2 1674.92 1777.38 29.79 o 0 5 2 1505.72 1642.87 19.09 o 1 5 2 639.33 658.59 9.86 o 2 5 2 16.46 20.24 4.88 o 3 5 2 398.92 434.33 12.33 o 4 5 2 4.70 63.48 14.99 o -4 6 2 87.46 125.14 17.77 o -3 6 2 1718.54 1685.87 30.77 o -2 6 2 71.52 68.93 9.79 o -1 6 2 4494.39 4682.26 65.84 o 0 6 2 3081.70 3333.61 43.68 o 1 6 2 1234.89 1202.31 16.62 o 2 6 2 1917.19 1912.42 31.87 o 3 6 2 240.98 284.65 13.77 o 4 6 2 984.42 971.24 25.70 o -4 7 2 1501.26 1537.40 35.63 o -3 7 2 15.06 21.62 11.64 o -2 7 2 2662.83 2634.21 47.89 o -1 7 2 2836.27 3174.93 46.83 o 0 7 2 9011.39 10204.73 107.40 o 1 7 2 3058.27 3099.30 45.54 o 2 7 2 1222.69 1279.16 26.04 o 3 7 2 2698.60 2678.42 55.12 o 4 7 2 4.83 9.62 17.14 o -3 8 2 2107.10 2127.25 46.33 o -2 8 2 213.44 216.65 13.59 o -1 8 2 5054.30 5292.44 98.00 o 0 8 2 2564.14 2636.28 26.98 o 1 8 2 518.23 494.15 13.53 o 2 8 2 3391.92 3572.06 51.38 o 3 8 2 523.29 508.07 19.35 o -3 9 2 309.66 319.93 20.37 o -2 9 2 1092.89 1087.65 27.32 o -1 9 2 302.53 324.47 10.71 o 0 9 2 1280.47 1278.69 16.69 o 1 9 2 2174.17 2161.14 47.29 o 2 9 2 789.47 832.59 25.06 o 3 9 2 856.69 816.51 24.29 o -3 10 2 687.21 778.44 31.10 o -2 10 2 93.84 95.46 13.96 o -1 10 2 254.96 264.29 11.00 o 0 10 2 321.74 324.56 10.66 o 1 10 2 342.65 404.95 12.47 o 2 10 2 2136.75 2192.52 34.56 o 3 10 2 48.60 63.27 15.69 o -3 11 2 9.19 11.80 21.17 o -2 11 2 683.83 707.60 25.43 o -1 11 2 104.95 105.36 9.60 o 0 11 2 910.59 894.04 16.82 o 1 11 2 26.88 32.24 7.04 o 2 11 2 84.54 110.51 12.38 o 3 11 2 23.61 32.23 24.78 o -2 12 2 42.12 32.67 15.51 o -1 12 2 169.28 172.25 12.51 o 0 12 2 1.80 12.15 7.97 o 1 12 2 17.27 34.30 9.35 o 2 12 2 36.64 33.08 11.52 o -2 13 2 267.80 273.35 22.15 o -1 13 2 187.06 166.83 13.21 o 0 13 2 464.07 479.79 17.69 o 1 13 2 1087.66 1100.24 26.62 o 2 13 2 742.95 723.23 25.13 o -2 14 2 69.33 86.47 22.34 o -1 14 2 432.97 481.53 23.31 o 0 14 2 242.25 282.34 14.59 o 1 14 2 386.81 425.71 16.17 o 2 14 2 818.07 811.26 31.62 o -1 15 2 341.63 379.86 18.72 o 0 15 2 660.52 646.50 23.79 o 1 15 2 497.46 582.35 23.60 o -4 1 3 105.86 168.87 12.50 o -3 1 3 289.32 289.06 9.13 o -2 1 3 137.23 136.29 5.47 o -1 1 3 380.24 334.18 6.07 o 0 1 3 61.39 62.71 2.66 o 1 1 3 1468.84 1555.60 17.18 o 2 1 3 4186.99 4078.00 40.88 o 3 1 3 306.34 322.43 9.51 o 4 1 3 116.47 192.67 12.03 o -4 2 3 939.60 946.84 25.44 o -3 2 3 1455.65 1603.92 23.96 o -2 2 3 2755.15 2530.36 27.27 o -1 2 3 925.84 1034.52 11.59 o 0 2 3 4999.92 5056.40 50.04 o 1 2 3 8.06 14.86 3.05 o 2 2 3 5294.18 5109.24 51.99 o 3 2 3 936.85 918.46 15.85 o 4 2 3 299.73 327.48 14.35 o -4 3 3 808.10 808.04 21.79 o -3 3 3 4602.52 4518.95 49.70 o -2 3 3 1238.05 1145.06 15.35 o -1 3 3 12594.76 12695.70 128.33 o 0 3 3 489.29 524.05 7.12 o 1 3 3 6919.62 6824.50 67.55 o 2 3 3 4287.30 4259.89 47.55 o 3 3 3 1949.28 1921.73 26.58 o 4 3 3 782.54 812.33 22.63 o -4 4 3 1071.65 1049.33 24.52 o -3 4 3 767.87 696.70 15.76 o -2 4 3 4112.19 3819.56 41.11 o -1 4 3 0.07 -3.00 3.00 o 0 4 3 17481.65 18850.23 214.43 o 1 4 3 2272.64 2324.29 25.70 o 2 4 3 3925.07 3808.48 43.14 o 3 4 3 1707.92 1650.89 23.33 o 4 4 3 595.55 621.69 19.79 o -4 5 3 691.07 690.52 19.61 o -3 5 3 1866.64 1797.76 25.31 o -2 5 3 348.02 363.35 11.56 o -1 5 3 2012.17 1863.64 23.87 o 0 5 3 1558.91 1791.47 20.03 o 1 5 3 6611.51 6953.83 72.14 o 2 5 3 491.02 475.62 11.49 o 3 5 3 618.90 634.35 18.62 o 4 5 3 963.29 906.97 23.90 o -4 6 3 673.73 664.21 23.05 o -3 6 3 88.24 91.65 15.13 o -2 6 3 1861.63 1812.17 32.13 o -1 6 3 91.14 90.38 4.76 o 0 6 3 3826.89 4065.70 42.59 o 1 6 3 1739.19 1809.13 21.17 o 2 6 3 416.13 391.37 10.83 o 3 6 3 534.03 556.57 16.93 o 4 6 3 71.58 78.97 12.01 o -4 7 3 77.44 131.14 17.80 o -3 7 3 27.68 3.41 11.07 o -2 7 3 131.06 132.96 11.65 o -1 7 3 167.23 158.39 6.68 o 0 7 3 18.99 28.72 4.40 o 1 7 3 493.61 484.59 9.79 o 2 7 3 282.60 309.26 11.92 o 3 7 3 486.29 454.68 22.33 o 4 7 3 41.69 71.95 19.03 o -3 8 3 133.84 160.94 18.44 o -2 8 3 157.05 146.25 12.82 o -1 8 3 2.22 -1.96 5.18 o 0 8 3 77.30 78.26 4.81 o 1 8 3 369.88 432.74 10.51 o 2 8 3 2.95 15.14 8.47 o 3 8 3 24.58 50.57 12.51 o -3 9 3 413.96 409.40 20.57 o -2 9 3 134.71 121.12 13.21 o -1 9 3 429.01 397.52 11.08 o 0 9 3 38.79 47.44 5.05 o 1 9 3 637.68 668.01 15.29 o 2 9 3 115.26 139.04 10.60 o 3 9 3 28.07 70.72 13.19 o -3 10 3 44.81 59.43 18.57 o -2 10 3 3207.59 3164.72 52.44 o -1 10 3 68.95 67.95 7.75 o 0 10 3 2870.20 2903.23 32.73 o 1 10 3 1973.73 1963.58 34.97 o 2 10 3 2963.66 3103.94 54.33 o 3 10 3 188.49 242.73 16.16 o -3 11 3 1037.64 987.53 37.31 o -2 11 3 495.83 510.36 20.63 o -1 11 3 2020.63 2035.03 36.06 o 0 11 3 3.98 -3.46 7.72 o 1 11 3 1459.48 1467.43 33.23 o 2 11 3 604.51 671.07 24.38 o 3 11 3 524.50 522.55 25.13 o -2 12 3 1631.01 1598.38 40.43 o -1 12 3 43.08 44.48 10.31 o 0 12 3 395.63 418.51 14.51 o 1 12 3 1346.92 1314.37 26.98 o 2 12 3 1641.98 1658.26 33.50 o -2 13 3 146.49 167.79 21.61 o -1 13 3 1255.32 1173.42 26.92 o 0 13 3 54.17 43.29 8.93 o 1 13 3 1260.59 1242.10 27.47 o 2 13 3 121.78 133.98 16.37 o -1 14 3 10.20 -12.95 12.95 o 0 14 3 745.84 671.35 21.60 o 1 14 3 61.13 44.73 13.27 o -1 15 3 163.57 130.84 19.45 o 0 15 3 0.51 -3.48 11.33 o 1 15 3 45.76 10.14 12.40 o -4 0 4 1848.44 1868.16 43.45 o -3 0 4 1574.19 1506.81 28.14 o -2 0 4 9356.46 9751.21 132.18 o -1 0 4 9729.36 9705.67 130.49 o 0 0 4 1654.34 1654.99 28.97 o 1 0 4 2472.01 2159.02 32.06 o 2 0 4 80.14 102.82 8.28 o 3 0 4 4355.45 4253.95 62.81 o 4 0 4 597.52 629.70 27.67 o -4 1 4 325.03 372.58 14.87 o -3 1 4 1529.28 1453.96 20.00 o -2 1 4 6238.32 6371.01 64.01 o -1 1 4 5170.82 5179.59 51.75 o 0 1 4 10270.11 10809.19 123.73 o 1 1 4 615.88 636.97 9.37 o 2 1 4 10243.76 9952.66 98.92 o 3 1 4 232.66 235.82 8.79 o 4 1 4 815.13 819.04 21.28 o -4 2 4 1386.99 1346.65 25.61 o -3 2 4 204.72 233.58 9.13 o -2 2 4 569.36 531.66 9.53 o -1 2 4 786.56 704.21 9.65 o 0 2 4 22.10 22.14 2.97 o 1 2 4 2161.77 1988.24 21.12 o 2 2 4 1077.16 1048.64 15.39 o 3 2 4 802.40 777.74 15.55 o 4 2 4 619.04 669.69 23.28 o -4 3 4 0.99 3.40 11.43 o -3 3 4 95.34 131.69 13.01 o -2 3 4 727.72 722.59 12.18 o -1 3 4 10.63 1.72 3.60 o 0 3 4 1022.81 1044.61 12.53 o 1 3 4 21.61 22.64 3.86 o 2 3 4 1642.24 1583.99 18.73 o 3 3 4 294.73 333.48 17.86 o 4 3 4 3.57 18.77 11.55 o -4 4 4 210.07 204.59 13.59 o -3 4 4 17.80 17.67 7.29 o -2 4 4 0.84 4.54 4.85 o -1 4 4 7.64 3.64 3.98 o 0 4 4 2043.80 2244.94 23.09 o 1 4 4 289.99 308.20 7.26 o 2 4 4 95.27 105.84 6.52 o 3 4 4 38.37 33.69 8.36 o 4 4 4 2.91 39.00 12.11 o -4 5 4 243.05 244.90 13.55 o -3 5 4 490.52 545.80 21.61 o -2 5 4 1583.01 1565.00 19.82 o -1 5 4 1282.89 1307.36 16.23 o 0 5 4 1213.07 1180.51 13.73 o 1 5 4 12.90 10.59 4.43 o 2 5 4 851.45 781.22 13.97 o 3 5 4 181.43 192.78 10.01 o 4 5 4 102.55 85.54 12.62 o -4 6 4 1105.07 1082.60 39.89 o -3 6 4 384.85 400.33 16.17 o -2 6 4 739.35 732.83 16.42 o -1 6 4 755.76 654.03 10.64 o 0 6 4 7.90 31.01 4.16 o 1 6 4 8039.84 8516.41 88.36 o 2 6 4 158.41 165.95 7.33 o 3 6 4 1145.84 1117.21 21.17 o 4 6 4 172.85 185.58 14.68 o -4 7 4 484.36 496.23 22.56 o -3 7 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