#------------------------------------------------------------------------------ #$Date: 2016-04-06 14:49:50 +0100 (Wed, 06 Apr 2016) $ #$Revision: 181890 $ #$URL: svn://www.crystallography.net/cod/hkl/2/23/90/2239057.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239057 _cell_angle_alpha 90.000 _cell_angle_beta 107.390 _cell_angle_gamma 90.000 _cell_length_a 14.6046 _cell_length_b 10.8008 _cell_length_c 16.3151 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su2681Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ASP-GR1 in P2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 0 263.69 254.11 20.29 o 6 0 0 5860.53 6017.72 83.42 o 8 0 0 7020.72 7745.22 154.14 o 10 0 0 102.22 111.51 25.66 o 12 0 0 3194.06 3181.86 122.98 o 14 0 0 237.17 251.00 42.63 o 16 0 0 239.64 159.20 39.36 o 4 1 0 140.32 141.95 12.54 o 5 1 0 972.19 1143.92 25.80 o 6 1 0 1535.95 1673.36 40.39 o 7 1 0 98.94 173.36 13.58 o 8 1 0 1545.89 1697.58 51.29 o 9 1 0 91.57 94.99 22.01 o 10 1 0 779.60 804.95 40.81 o 11 1 0 993.31 992.70 47.36 o 12 1 0 65.90 57.78 17.60 o 13 1 0 116.74 123.57 22.62 o 14 1 0 7.44 11.47 14.12 o 15 1 0 153.59 160.46 27.25 o 16 1 0 3.60 2.18 16.60 o 0 2 0 4763.76 5195.54 57.14 o 2 2 0 2834.48 2724.05 44.85 o 3 2 0 756.56 783.84 24.76 o 4 2 0 15329.46 15688.21 77.08 o 5 2 0 1603.35 1612.97 32.83 o 6 2 0 963.29 1006.68 57.29 o 7 2 0 1948.17 1799.22 43.18 o 8 2 0 186.26 165.32 13.50 o 9 2 0 2318.21 2358.40 63.16 o 10 2 0 650.85 688.70 36.62 o 11 2 0 3059.33 3068.99 79.87 o 12 2 0 2362.25 2279.55 72.88 o 13 2 0 1319.18 1324.96 49.29 o 14 2 0 359.30 350.78 28.32 o 15 2 0 196.49 181.28 23.46 o 16 2 0 624.25 627.62 41.97 o 1 3 0 20746.53 20168.48 133.63 o 2 3 0 2346.62 2389.79 21.39 o 3 3 0 86.17 98.51 7.19 o 4 3 0 1827.62 1888.13 21.64 o 5 3 0 900.41 1040.54 45.55 o 6 3 0 458.77 470.52 13.66 o 7 3 0 2515.70 2672.58 31.51 o 8 3 0 4597.87 4261.98 48.43 o 9 3 0 70.38 72.41 9.00 o 10 3 0 4696.76 4595.76 81.47 o 11 3 0 45.83 54.76 14.61 o 12 3 0 1392.39 1411.80 48.09 o 13 3 0 0.19 2.10 12.40 o 14 3 0 459.31 484.55 28.58 o 15 3 0 6.63 5.66 15.29 o 16 3 0 331.94 357.37 34.88 o 0 4 0 26992.31 25880.02 264.36 o 1 4 0 5656.27 5651.56 41.80 o 2 4 0 3614.99 3785.01 28.88 o 3 4 0 923.94 878.87 16.98 o 4 4 0 246.44 260.25 11.24 o 5 4 0 872.86 892.72 17.63 o 6 4 0 1603.61 1750.11 22.87 o 7 4 0 1464.04 1467.38 22.19 o 8 4 0 1216.15 1143.18 24.04 o 9 4 0 4535.83 4344.44 91.83 o 10 4 0 178.97 195.03 16.03 o 11 4 0 1066.78 1082.29 35.49 o 12 4 0 122.57 134.83 14.73 o 13 4 0 1624.34 1647.81 60.78 o 14 4 0 24.93 10.08 14.72 o 15 4 0 205.61 184.61 26.15 o 1 5 0 269.66 244.95 8.06 o 2 5 0 3107.96 3064.10 25.35 o 3 5 0 1432.22 1327.03 23.60 o 4 5 0 5.98 4.87 6.81 o 5 5 0 3554.78 3595.92 65.85 o 6 5 0 16.90 11.40 10.51 o 7 5 0 1444.46 1508.24 29.33 o 8 5 0 2208.30 2151.16 39.01 o 9 5 0 11.42 11.68 6.02 o 10 5 0 1874.64 1884.86 42.65 o 11 5 0 74.74 69.30 20.34 o 12 5 0 558.92 567.98 35.83 o 13 5 0 0.38 -16.15 16.15 o 14 5 0 1079.07 1105.88 53.13 o 15 5 0 41.55 10.67 15.23 o 0 6 0 6101.43 6179.13 86.08 o 1 6 0 2740.63 2767.62 28.76 o 2 6 0 5007.62 5098.62 40.70 o 3 6 0 1857.54 1847.37 37.18 o 4 6 0 5877.61 5841.11 71.48 o 5 6 0 1534.00 1523.23 33.49 o 6 6 0 4322.82 4375.78 95.46 o 7 6 0 614.79 576.91 37.88 o 8 6 0 1225.75 1195.37 45.11 o 9 6 0 3300.45 3290.47 77.07 o 10 6 0 220.77 211.36 23.18 o 11 6 0 1858.93 1826.28 63.50 o 12 6 0 116.26 116.26 21.70 o 13 6 0 775.30 772.35 45.71 o 14 6 0 7.50 -3.03 15.95 o 1 7 0 51.49 53.19 8.09 o 2 7 0 256.74 278.31 12.03 o 3 7 0 1219.59 1145.43 19.18 o 4 7 0 199.54 194.91 15.07 o 5 7 0 1065.41 1058.98 35.95 o 6 7 0 428.29 456.53 69.89 o 7 7 0 21.16 16.55 31.62 o 8 7 0 361.24 356.63 33.48 o 9 7 0 864.96 808.59 50.60 o 10 7 0 625.18 610.79 37.38 o 11 7 0 755.75 756.23 42.96 o 12 7 0 331.61 378.02 33.73 o 13 7 0 400.05 377.35 35.13 o 0 8 0 1811.04 1910.34 43.28 o 1 8 0 225.24 209.86 15.39 o 2 8 0 1040.76 1001.98 25.09 o 3 8 0 129.98 120.60 8.89 o 4 8 0 983.24 967.94 43.41 o 5 8 0 2845.90 2888.67 75.57 o 6 8 0 711.59 687.30 41.73 o 7 8 0 284.36 307.86 32.32 o 8 8 0 0.88 27.99 25.54 o 9 8 0 389.44 440.41 40.40 o 10 8 0 368.36 380.52 39.27 o 11 8 0 53.77 79.23 24.76 o 12 8 0 118.40 156.67 55.37 o 1 9 0 5161.86 5374.81 72.85 o 2 9 0 19.02 21.02 17.57 o 3 9 0 1251.23 1295.82 41.04 o 4 9 0 1554.52 1537.30 58.09 o 5 9 0 2589.47 2622.50 74.56 o 6 9 0 1908.83 2067.00 67.47 o 7 9 0 1659.94 1697.04 99.55 o 8 9 0 347.86 353.58 36.01 o 9 9 0 33.01 58.73 21.98 o 10 9 0 21.19 38.85 35.19 o 11 9 0 0.15 2.27 22.59 o 0 10 0 452.99 509.75 48.44 o 1 10 0 102.04 81.75 14.83 o 2 10 0 559.46 611.06 26.30 o 3 10 0 27.89 31.03 13.83 o 4 10 0 67.09 63.19 18.18 o 5 10 0 541.63 642.06 41.21 o 6 10 0 37.87 28.08 28.67 o 7 10 0 1582.00 1723.40 105.33 o 8 10 0 26.08 -8.78 29.98 o 9 10 0 14.72 29.68 25.11 o 10 10 0 24.44 -39.04 39.04 o 1 11 0 946.44 887.19 41.32 o 2 11 0 497.26 473.41 31.58 o 3 11 0 0.31 -16.74 16.74 o 4 11 0 593.67 591.67 36.07 o 5 11 0 82.51 101.27 24.37 o 6 11 0 612.42 688.54 45.73 o 7 11 0 70.68 79.60 33.28 o 8 11 0 631.40 741.06 76.24 o 0 12 0 45.40 41.14 25.08 o 1 12 0 8.51 -16.85 26.45 o 2 12 0 148.23 126.08 24.54 o 3 12 0 56.00 71.18 43.31 o 4 12 0 384.85 400.11 79.14 o 5 12 0 990.31 1043.40 60.31 o -16 0 1 215.34 242.00 43.66 o -14 0 1 5.46 10.00 22.06 o -12 0 1 2953.43 2909.66 114.78 o -10 0 1 935.70 920.84 58.94 o -8 0 1 26991.13 27633.07 300.93 o -6 0 1 13308.64 13184.87 275.34 o -4 0 1 1973.65 1854.35 50.62 o 4 0 1 6708.95 6960.84 112.00 o 6 0 1 2129.82 2004.78 50.10 o 8 0 1 1094.28 1145.32 61.70 o 10 0 1 2771.30 3003.82 110.09 o 12 0 1 2868.12 2997.22 121.62 o 14 0 1 934.14 1070.91 81.05 o 16 0 1 703.50 733.93 72.98 o -16 1 1 4.91 14.47 14.52 o -15 1 1 551.66 535.41 41.38 o -14 1 1 1.65 6.52 14.37 o -13 1 1 172.81 193.76 25.31 o -12 1 1 302.85 285.83 29.33 o -11 1 1 563.46 568.71 34.86 o -10 1 1 23.10 22.65 12.53 o -9 1 1 6440.19 6261.56 100.75 o -8 1 1 571.36 505.18 27.71 o -7 1 1 19955.59 19358.54 131.47 o -6 1 1 170.06 218.09 12.76 o -5 1 1 3849.78 3916.67 51.71 o -4 1 1 8657.05 9180.53 63.54 o 3 1 1 7889.07 7987.76 98.43 o 4 1 1 20370.57 19415.59 259.05 o 5 1 1 3337.45 3461.50 49.45 o 6 1 1 2445.36 2415.73 51.53 o 7 1 1 8876.06 9294.58 159.43 o 8 1 1 2524.85 2712.50 114.95 o 9 1 1 927.47 996.42 42.84 o 10 1 1 81.40 98.75 20.11 o 11 1 1 420.23 466.81 34.93 o 12 1 1 89.42 84.34 20.76 o 13 1 1 398.22 469.68 50.88 o 14 1 1 4.15 0.27 16.33 o 15 1 1 1949.20 2123.34 81.97 o 16 1 1 1.45 17.66 16.74 o -16 2 1 274.65 322.55 32.05 o -15 2 1 1273.39 1210.47 44.78 o -14 2 1 244.16 267.87 21.28 o -13 2 1 1.62 9.40 12.19 o -12 2 1 106.59 111.77 16.77 o -11 2 1 68.29 91.80 15.19 o -10 2 1 1205.57 1209.34 39.96 o -9 2 1 357.70 358.47 21.28 o -8 2 1 16181.09 15772.49 286.45 o -7 2 1 4684.55 5146.30 70.32 o -6 2 1 13523.46 13261.38 340.24 o -5 2 1 6772.37 6830.20 63.71 o -4 2 1 35.47 53.53 6.48 o -3 2 1 2654.89 2740.73 51.41 o 0 2 1 4258.34 4457.58 57.60 o 2 2 1 5532.05 5644.62 81.66 o 3 2 1 1203.45 1188.42 26.67 o 4 2 1 5626.40 5597.46 93.80 o 5 2 1 2296.83 2216.59 29.09 o 6 2 1 1411.16 1407.54 43.38 o 7 2 1 2623.44 2445.50 53.00 o 8 2 1 2822.28 2734.64 65.74 o 9 2 1 59.41 98.92 17.14 o 10 2 1 51.29 47.95 14.17 o 11 2 1 229.31 254.13 26.34 o 12 2 1 180.04 153.98 22.64 o 13 2 1 45.64 9.64 33.44 o 14 2 1 1396.46 1424.48 54.44 o 15 2 1 147.57 150.05 21.70 o 16 2 1 987.63 949.70 62.88 o -16 3 1 1270.46 1327.56 60.21 o -15 3 1 211.52 202.52 39.09 o -14 3 1 210.98 242.61 21.48 o -13 3 1 5.73 -11.09 11.09 o -12 3 1 193.37 248.83 19.62 o -11 3 1 1284.27 1296.85 43.01 o -10 3 1 366.20 378.99 23.97 o -9 3 1 2237.15 2166.79 37.29 o -8 3 1 258.60 269.26 12.60 o -7 3 1 1087.25 904.41 20.01 o -6 3 1 4070.40 4041.40 61.13 o -5 3 1 28.65 45.99 5.87 o -4 3 1 11.34 10.13 5.20 o -3 3 1 214.31 249.72 10.08 o -2 3 1 1437.22 1529.23 17.80 o -1 3 1 3065.34 2974.87 29.31 o 0 3 1 98.29 130.44 6.44 o 1 3 1 1550.22 1591.71 20.60 o 2 3 1 11275.21 10605.17 61.64 o 3 3 1 954.89 912.69 14.13 o 4 3 1 61.43 34.97 5.35 o 5 3 1 9983.42 10404.94 105.92 o 6 3 1 2076.14 1995.35 36.31 o 7 3 1 1938.35 2025.46 36.05 o 8 3 1 49.15 38.72 11.69 o 9 3 1 49.85 40.74 5.08 o 10 3 1 376.06 369.01 24.77 o 11 3 1 570.09 570.77 30.96 o 12 3 1 628.72 616.85 33.32 o 13 3 1 65.51 58.88 15.91 o 14 3 1 105.47 81.91 18.72 o 15 3 1 583.16 598.37 49.91 o -15 4 1 183.36 220.93 27.27 o -14 4 1 111.19 56.89 22.00 o -13 4 1 1.77 9.22 15.46 o -12 4 1 1308.60 1296.08 39.80 o -11 4 1 65.85 71.15 12.08 o -10 4 1 176.51 164.27 11.74 o -9 4 1 116.44 106.36 7.89 o -8 4 1 1324.67 1270.66 23.17 o -7 4 1 4577.47 4430.85 43.71 o -6 4 1 2288.25 2599.72 44.71 o -5 4 1 2735.01 2576.49 41.12 o -4 4 1 6.26 2.28 7.91 o -3 4 1 83.02 71.22 6.21 o -2 4 1 9.22 14.74 4.95 o -1 4 1 3936.19 3831.63 34.67 o 0 4 1 165.44 153.51 5.93 o 1 4 1 20348.57 19523.55 78.04 o 2 4 1 3646.24 3767.88 34.45 o 3 4 1 6503.65 6314.30 38.73 o 4 4 1 201.23 212.16 8.29 o 5 4 1 9705.79 9346.88 92.37 o 6 4 1 1287.03 1490.74 30.67 o 7 4 1 4051.39 4051.16 59.36 o 8 4 1 36.81 37.16 7.77 o 9 4 1 95.15 111.17 11.90 o 10 4 1 3.06 8.04 10.89 o 11 4 1 799.52 813.53 38.93 o 12 4 1 213.45 197.67 17.70 o 13 4 1 10.86 9.21 14.82 o 14 4 1 38.26 23.70 19.82 o 15 4 1 413.18 410.63 35.48 o -15 5 1 0.28 -8.91 18.33 o -14 5 1 2.16 19.48 16.78 o -13 5 1 461.09 452.82 34.53 o -12 5 1 71.16 58.58 17.89 o -11 5 1 1166.56 1172.95 48.98 o -10 5 1 172.06 154.31 20.04 o -9 5 1 159.82 139.14 9.67 o -8 5 1 1165.85 1129.58 23.44 o -7 5 1 874.99 850.26 26.41 o -6 5 1 13495.75 13252.10 95.75 o -5 5 1 2142.35 2258.89 44.81 o -4 5 1 8263.09 7987.37 76.21 o -3 5 1 1657.53 1745.08 27.69 o -2 5 1 1215.01 1207.98 16.08 o -1 5 1 165.09 162.35 7.22 o 0 5 1 4027.57 3884.32 30.22 o 1 5 1 1973.40 2075.04 23.04 o 2 5 1 5724.29 5399.87 44.28 o 3 5 1 1690.55 1815.32 28.37 o 4 5 1 9590.87 9312.61 60.86 o 5 5 1 730.68 781.47 17.38 o 6 5 1 10208.93 10022.15 89.44 o 7 5 1 115.24 120.83 10.60 o 8 5 1 2435.87 2423.56 44.29 o 9 5 1 3283.45 3237.05 54.98 o 10 5 1 1.46 11.16 9.47 o 11 5 1 3081.35 3031.31 78.53 o 12 5 1 144.79 140.80 21.72 o 13 5 1 187.80 145.91 21.27 o 14 5 1 6.96 -12.19 16.00 o -14 6 1 345.24 322.21 32.27 o -13 6 1 18.16 21.56 16.67 o -12 6 1 397.51 439.05 33.95 o -11 6 1 543.72 529.79 39.34 o -10 6 1 404.17 442.04 30.96 o -9 6 1 180.84 140.10 18.65 o -8 6 1 517.15 495.89 29.72 o -7 6 1 376.50 326.89 29.60 o -6 6 1 564.67 602.75 26.99 o -5 6 1 1105.82 1009.15 31.31 o -4 6 1 544.38 519.11 20.85 o -3 6 1 434.69 394.40 14.98 o -2 6 1 104.63 91.70 6.87 o -1 6 1 332.43 366.36 11.27 o 0 6 1 430.12 466.30 11.24 o 1 6 1 810.69 803.82 15.76 o 2 6 1 17.93 21.38 5.30 o 3 6 1 1858.09 1874.37 24.76 o 4 6 1 143.22 177.06 13.67 o 5 6 1 127.30 97.18 7.16 o 6 6 1 203.42 179.33 10.82 o 7 6 1 2295.87 2233.43 39.12 o 8 6 1 174.65 180.62 12.31 o 9 6 1 256.73 237.93 24.40 o 10 6 1 328.09 329.46 28.51 o 11 6 1 22.41 37.93 15.57 o 12 6 1 552.59 555.77 37.49 o 13 6 1 167.73 145.81 23.72 o 14 6 1 54.91 34.61 18.96 o -14 7 1 22.41 83.58 23.38 o -13 7 1 1122.90 1041.80 53.45 o -12 7 1 12.38 15.26 17.24 o -11 7 1 1848.20 1899.51 65.94 o -10 7 1 373.10 318.24 34.15 o -9 7 1 919.30 936.96 53.86 o -8 7 1 15.35 11.02 27.62 o -7 7 1 1893.64 1934.70 77.43 o -6 7 1 1192.45 1136.43 37.52 o -5 7 1 1802.04 1737.88 60.19 o -4 7 1 603.20 639.19 25.52 o -3 7 1 2817.29 2871.00 64.74 o -2 7 1 6531.16 6380.38 114.46 o -1 7 1 4206.20 4375.19 45.16 o 0 7 1 325.77 303.98 11.40 o 1 7 1 1.41 0.29 7.99 o 2 7 1 34.88 28.91 6.57 o 3 7 1 1342.88 1367.79 32.38 o 4 7 1 564.72 534.18 18.73 o 5 7 1 74.72 93.63 13.75 o 6 7 1 548.14 594.15 39.35 o 7 7 1 2148.36 2176.13 77.92 o 8 7 1 693.03 701.71 45.62 o 9 7 1 4083.66 4179.49 90.22 o 10 7 1 1498.88 1504.71 57.52 o 11 7 1 297.03 360.81 31.31 o 12 7 1 0.91 -6.08 19.11 o 13 7 1 83.05 98.73 21.21 o -13 8 1 334.38 337.56 59.13 o -12 8 1 775.58 888.01 85.09 o -11 8 1 323.17 374.11 57.97 o -10 8 1 468.29 508.73 61.20 o -9 8 1 244.25 220.44 43.47 o -8 8 1 1633.84 1581.92 96.40 o -7 8 1 1125.88 1111.27 75.83 o -6 8 1 526.76 487.25 50.23 o -5 8 1 19.44 17.70 15.34 o -4 8 1 947.11 934.93 32.47 o -3 8 1 293.80 275.96 10.59 o -2 8 1 1536.71 1515.88 34.82 o -1 8 1 1665.38 1694.67 34.02 o 0 8 1 43.03 38.44 11.58 o 1 8 1 371.12 363.43 19.95 o 2 8 1 884.23 905.32 22.39 o 3 8 1 573.95 547.11 16.81 o 4 8 1 797.53 761.48 31.10 o 5 8 1 1391.97 1353.30 42.27 o 6 8 1 1619.28 1675.80 48.13 o 7 8 1 126.17 158.67 25.40 o 8 8 1 1907.12 2001.37 130.61 o 9 8 1 18.45 25.85 18.83 o 10 8 1 1741.19 1842.61 81.25 o 11 8 1 59.13 107.15 25.93 o 12 8 1 581.55 583.66 51.04 o -12 9 1 350.76 470.24 69.73 o -11 9 1 166.44 144.00 39.45 o -10 9 1 58.34 3.82 29.20 o -9 9 1 1074.17 1074.55 85.07 o -8 9 1 614.18 499.57 58.37 o -7 9 1 1487.60 1529.59 94.96 o -6 9 1 894.62 947.55 73.86 o -5 9 1 61.69 58.80 18.35 o -4 9 1 252.50 253.14 34.36 o -3 9 1 145.49 136.64 16.55 o -2 9 1 950.54 940.08 34.52 o -1 9 1 389.45 387.37 26.57 o 0 9 1 427.94 395.53 22.88 o 1 9 1 517.80 509.92 23.65 o 2 9 1 21.71 16.07 15.82 o 3 9 1 1694.56 1678.98 46.42 o 4 9 1 793.10 720.73 32.83 o 5 9 1 81.05 81.90 14.88 o 6 9 1 367.04 363.71 25.17 o 7 9 1 367.74 391.19 50.38 o 8 9 1 0.31 12.10 19.12 o 9 9 1 855.35 841.58 55.38 o 10 9 1 6.48 43.82 52.73 o 11 9 1 279.67 341.45 39.60 o -10 10 1 57.68 34.44 25.62 o -9 10 1 492.94 385.00 57.07 o -8 10 1 912.61 1068.91 87.08 o -7 10 1 294.10 319.11 50.44 o -6 10 1 1590.19 1552.27 97.75 o -5 10 1 17.23 57.72 28.11 o -4 10 1 42.32 69.52 23.67 o -3 10 1 4725.53 4879.73 138.55 o -2 10 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