#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:01:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181901 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/01/2240184.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_2240184 _cell_angle_alpha 90.000 _cell_angle_beta 97.385 _cell_angle_gamma 90.000 _cell_length_a 9.7832 _cell_length_b 11.9619 _cell_length_c 14.8578 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wm5078Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.54 _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+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 48114.61 34723.70 1339.35 o 4 0 0 61.79 62.52 6.22 o 6 0 0 775.33 833.63 29.52 o 8 0 0 9.36 29.41 14.66 o 10 0 0 102.47 52.63 54.00 o 1 1 0 972.01 915.68 20.61 o 2 1 0 9423.12 9069.38 177.53 o 3 1 0 9240.08 9764.39 204.47 o 4 1 0 395.10 365.29 10.57 o 5 1 0 2885.04 2585.81 57.47 o 6 1 0 1094.80 973.32 23.42 o 7 1 0 2877.07 2566.04 55.35 o 8 1 0 3.74 0.00 16.67 o 9 1 0 938.08 945.28 89.20 o 10 1 0 37.13 18.76 18.62 o 11 1 0 456.41 488.15 59.62 o 0 2 0 13729.42 12549.51 555.04 o 1 2 0 50.58 40.20 3.28 o 2 2 0 9562.96 9817.75 205.86 o 3 2 0 3673.03 3504.35 75.85 o 4 2 0 3345.84 3561.29 72.05 o 5 2 0 2999.96 3147.00 64.57 o 6 2 0 127.64 148.45 7.94 o 7 2 0 14.86 11.93 6.11 o 8 2 0 775.70 681.67 33.11 o 9 2 0 500.45 509.90 43.06 o 10 2 0 3.03 11.87 26.14 o 11 2 0 14.92 0.00 41.87 o 1 3 0 112.27 123.23 6.30 o 2 3 0 322.94 253.34 11.37 o 3 3 0 10917.12 11629.96 245.26 o 4 3 0 960.87 859.00 22.31 o 5 3 0 2714.98 2737.26 57.28 o 6 3 0 6832.30 6832.31 137.34 o 7 3 0 8.63 10.27 7.16 o 8 3 0 549.08 550.99 42.05 o 9 3 0 79.71 41.14 27.01 o 10 3 0 305.13 263.82 39.33 o 11 3 0 323.88 314.95 57.59 o 0 4 0 1604.91 1711.54 51.79 o 1 4 0 202.48 249.67 10.15 o 2 4 0 6569.93 6719.10 144.05 o 3 4 0 9227.18 9992.12 213.10 o 4 4 0 1990.82 2022.03 43.73 o 5 4 0 5612.14 5617.91 113.82 o 6 4 0 59.24 61.88 10.30 o 7 4 0 75.15 101.31 10.57 o 8 4 0 271.89 265.68 29.89 o 9 4 0 7.92 4.42 58.78 o 10 4 0 15.28 0.00 31.38 o 11 4 0 56.37 111.73 50.92 o 1 5 0 7392.77 7738.04 154.25 o 2 5 0 7719.71 7909.62 176.60 o 3 5 0 12016.66 12363.73 283.40 o 4 5 0 2793.36 2730.43 62.66 o 5 5 0 220.89 249.42 12.69 o 6 5 0 655.15 700.82 23.20 o 7 5 0 335.38 325.13 18.50 o 8 5 0 590.25 612.44 25.99 o 9 5 0 242.18 253.71 37.23 o 10 5 0 16.40 33.87 36.02 o 0 6 0 1610.25 1776.43 56.60 o 1 6 0 63.47 63.59 8.61 o 2 6 0 203.59 204.88 11.52 o 3 6 0 378.14 379.34 15.33 o 4 6 0 62.42 55.85 9.84 o 5 6 0 2821.74 2977.64 64.90 o 6 6 0 7.36 0.00 11.20 o 7 6 0 611.91 643.23 28.70 o 8 6 0 1699.63 1587.52 89.58 o 9 6 0 398.71 346.10 34.29 o 10 6 0 95.68 99.66 38.45 o 1 7 0 10009.65 9633.84 192.68 o 2 7 0 153.15 174.03 11.99 o 3 7 0 2404.01 2484.08 55.34 o 4 7 0 1549.92 1577.21 53.61 o 5 7 0 41.52 59.58 15.06 o 6 7 0 307.59 267.67 17.40 o 7 7 0 324.92 364.10 22.66 o 8 7 0 0.39 3.11 19.40 o 9 7 0 87.89 45.29 63.57 o 10 7 0 7.78 0.00 55.92 o 0 8 0 108.06 102.75 16.34 o 1 8 0 2258.82 2247.64 51.75 o 2 8 0 12.60 9.87 11.31 o 3 8 0 145.69 144.82 13.90 o 4 8 0 109.27 135.10 14.90 o 5 8 0 514.71 529.01 24.23 o 6 8 0 1623.18 1656.18 70.21 o 7 8 0 0.44 0.00 23.44 o 8 8 0 839.88 874.82 46.27 o 9 8 0 35.40 23.62 61.30 o 1 9 0 6105.42 5973.67 124.24 o 2 9 0 1247.87 1268.44 38.75 o 3 9 0 521.60 526.07 28.02 o 4 9 0 159.49 178.21 18.22 o 5 9 0 644.69 711.94 32.50 o 6 9 0 9.01 0.00 19.56 o 7 9 0 137.26 125.98 27.08 o 8 9 0 30.74 0.00 28.35 o 0 10 0 1263.18 1211.63 58.22 o 1 10 0 0.89 0.00 15.31 o 2 10 0 1172.86 1106.71 43.58 o 3 10 0 186.33 203.66 28.07 o 4 10 0 806.14 886.04 47.97 o 5 10 0 775.06 764.27 41.84 o 6 10 0 925.89 920.32 48.63 o 7 10 0 51.95 35.16 28.80 o 8 10 0 5.54 0.00 66.17 o 1 11 0 1273.09 1272.82 51.02 o 2 11 0 34.74 35.66 20.77 o 3 11 0 328.32 345.98 28.31 o 4 11 0 630.01 642.95 35.74 o 5 11 0 171.22 212.00 30.61 o 6 11 0 297.21 268.52 39.60 o 7 11 0 177.05 157.99 35.47 o 0 12 0 331.74 351.40 36.32 o 1 12 0 603.97 600.19 31.22 o 2 12 0 95.60 66.57 24.86 o 3 12 0 759.75 722.70 40.37 o 4 12 0 221.77 180.54 31.97 o 5 12 0 73.75 87.72 46.67 o 6 12 0 296.50 266.89 40.96 o 1 13 0 101.99 82.11 30.43 o 2 13 0 69.61 82.52 38.23 o 3 13 0 2.66 10.61 38.66 o 4 13 0 730.69 765.89 61.13 o 0 14 0 462.03 509.99 67.66 o 1 14 0 155.35 106.17 43.87 o 2 14 0 531.84 415.88 54.57 o -11 0 1 29.55 92.27 60.15 o -9 0 1 1059.62 1020.48 70.40 o -7 0 1 6515.68 6600.79 221.21 o -5 0 1 9392.88 9496.35 312.11 o -3 0 1 956.47 1201.92 35.98 o -1 0 1 6691.30 5751.17 505.09 o 1 0 1 3786.36 4037.15 160.97 o 3 0 1 3022.38 2965.20 84.28 o 5 0 1 27.44 36.70 6.81 o 7 0 1 283.38 236.64 13.23 o 11 0 1 143.97 95.69 69.72 o -11 1 1 26.18 3.70 41.75 o -10 1 1 449.92 389.37 32.23 o -9 1 1 200.60 224.21 45.45 o -8 1 1 11.53 8.06 13.10 o -7 1 1 963.38 916.80 26.48 o -6 1 1 92.58 112.92 8.77 o -5 1 1 72.85 65.09 6.09 o -4 1 1 1355.09 1304.23 30.24 o -3 1 1 7403.32 7768.79 153.41 o -2 1 1 107.53 68.79 3.48 o -1 1 1 29.09 32.70 3.20 o 0 1 1 8655.29 8391.71 207.38 o 1 1 1 53.20 59.29 3.38 o 2 1 1 10167.60 10679.92 242.42 o 3 1 1 5984.24 6035.65 153.19 o 4 1 1 11135.53 10981.64 255.59 o 5 1 1 28.71 41.55 7.36 o 6 1 1 6087.63 6081.89 143.81 o 7 1 1 53.05 50.97 13.37 o 8 1 1 72.44 96.22 16.94 o 9 1 1 696.30 703.90 60.44 o 10 1 1 1.70 0.00 55.36 o 11 1 1 31.68 12.72 38.63 o -11 2 1 308.93 285.39 48.79 o -10 2 1 1580.94 1453.26 108.45 o -9 2 1 415.98 427.98 19.47 o -8 2 1 670.14 567.21 21.55 o -7 2 1 2473.83 2423.52 57.05 o -6 2 1 1489.17 1545.35 37.90 o -5 2 1 7476.71 7291.38 145.45 o -4 2 1 7.74 16.37 4.66 o -3 2 1 5676.09 5608.93 111.78 o -2 2 1 731.93 750.54 19.14 o -1 2 1 80.51 76.66 5.07 o 0 2 1 64.38 71.86 3.57 o 1 2 1 897.46 854.36 19.51 o 2 2 1 3673.40 3998.99 84.86 o 3 2 1 4022.00 3869.21 97.20 o 4 2 1 27.16 35.26 3.86 o 5 2 1 146.61 167.24 10.85 o 6 2 1 6648.07 6380.04 150.96 o 7 2 1 18.89 21.76 11.39 o 8 2 1 724.31 694.67 33.05 o 9 2 1 83.89 39.34 18.47 o 10 2 1 148.99 128.24 42.64 o 11 2 1 323.56 266.41 58.01 o -11 3 1 282.35 279.85 66.77 o -10 3 1 518.35 451.40 32.58 o -9 3 1 42.95 34.13 10.37 o -8 3 1 18.62 33.85 13.99 o -7 3 1 2578.48 2403.53 57.42 o -6 3 1 0.95 6.62 9.34 o -5 3 1 297.84 320.65 12.62 o -4 3 1 2416.50 2461.21 48.75 o -3 3 1 8424.39 8821.73 185.98 o -2 3 1 15.14 17.32 4.25 o -1 3 1 11948.85 11188.58 263.53 o 0 3 1 1974.98 1946.02 40.21 o 1 3 1 16469.23 15529.39 329.71 o 2 3 1 15556.84 15790.37 334.02 o 3 3 1 1678.84 1892.63 42.68 o 4 3 1 16239.93 16174.27 318.26 o 5 3 1 3440.90 3354.92 74.12 o 6 3 1 1335.82 1300.33 37.59 o 7 3 1 74.33 69.31 13.43 o 8 3 1 2.99 0.00 18.09 o 9 3 1 1628.25 1665.42 67.46 o 10 3 1 0.21 0.00 31.07 o 11 3 1 43.62 140.76 87.15 o -11 4 1 80.79 132.69 55.00 o -10 4 1 133.60 157.73 37.06 o -9 4 1 412.69 405.59 22.16 o -8 4 1 494.74 477.21 21.43 o -7 4 1 755.08 726.62 28.45 o -6 4 1 6.50 14.00 8.34 o -5 4 1 2297.80 2344.21 50.51 o -4 4 1 29.09 38.86 7.14 o -3 4 1 6849.73 7100.35 141.76 o -2 4 1 17561.83 17349.13 340.42 o -1 4 1 55.64 52.75 6.00 o 0 4 1 6102.55 5909.89 129.66 o 1 4 1 4452.51 4650.17 100.48 o 2 4 1 1217.66 1333.43 32.23 o 3 4 1 9841.27 10483.43 208.20 o 4 4 1 18.08 30.25 7.50 o 5 4 1 797.79 804.03 28.28 o 6 4 1 771.71 706.95 21.02 o 7 4 1 378.76 345.10 20.98 o 8 4 1 711.70 605.33 38.03 o 9 4 1 261.24 255.11 29.04 o 10 4 1 363.79 481.48 43.22 o -10 5 1 22.81 33.36 36.75 o -9 5 1 559.70 542.37 30.51 o -8 5 1 1728.40 1765.14 52.88 o -7 5 1 46.56 24.73 12.52 o -6 5 1 472.23 480.85 20.16 o -5 5 1 548.82 613.16 19.25 o -4 5 1 1301.60 1227.03 30.06 o -3 5 1 563.85 582.71 18.28 o -2 5 1 1783.63 1744.46 38.66 o -1 5 1 3786.18 3769.45 77.22 o 0 5 1 59.67 76.73 6.89 o 1 5 1 9365.73 9547.86 201.29 o 2 5 1 4878.19 5109.35 111.71 o 3 5 1 4836.46 5430.45 110.23 o 4 5 1 176.97 217.91 11.14 o 5 5 1 1429.60 1381.51 33.91 o 6 5 1 13.87 10.54 9.86 o 7 5 1 2275.39 2237.31 53.79 o 8 5 1 439.18 378.40 31.96 o 9 5 1 135.16 134.40 35.54 o 10 5 1 48.17 20.92 41.47 o -10 6 1 121.69 131.81 46.37 o -9 6 1 462.71 518.10 47.36 o -8 6 1 15.19 24.57 16.56 o -7 6 1 76.25 87.37 14.08 o -6 6 1 1391.72 1386.64 36.74 o -5 6 1 764.59 741.64 27.35 o -4 6 1 1061.42 1117.04 29.52 o -3 6 1 96.39 102.42 9.76 o -2 6 1 5296.08 5332.00 108.47 o -1 6 1 1148.47 1119.91 27.86 o 0 6 1 6932.60 6894.11 156.68 o 1 6 1 1807.97 1634.53 37.72 o 2 6 1 263.37 252.65 13.67 o 3 6 1 5114.06 5344.53 118.15 o 4 6 1 846.60 912.89 38.20 o 5 6 1 917.11 1021.33 40.01 o 6 6 1 230.79 237.07 19.31 o 7 6 1 931.01 908.08 35.92 o 8 6 1 260.53 256.34 17.56 o 9 6 1 127.64 151.35 40.82 o 10 6 1 362.61 405.80 46.21 o -10 7 1 21.54 1.29 47.31 o -9 7 1 457.93 482.31 70.14 o -8 7 1 1740.73 1743.12 64.52 o -7 7 1 16.73 19.79 16.16 o -6 7 1 1617.78 1593.28 44.30 o -5 7 1 238.02 234.71 15.07 o -4 7 1 989.23 1000.48 29.54 o -3 7 1 717.54 738.38 24.18 o -2 7 1 2826.17 2788.76 60.54 o -1 7 1 7265.15 7109.29 143.93 o 0 7 1 220.99 179.03 11.50 o 1 7 1 524.21 541.11 20.06 o 2 7 1 1319.64 1433.30 36.04 o 3 7 1 233.05 236.62 13.75 o 4 7 1 1939.11 2006.03 50.00 o 5 7 1 27.10 17.17 12.08 o 6 7 1 43.00 42.98 14.08 o 7 7 1 809.16 785.54 31.92 o 8 7 1 985.76 884.80 37.75 o 9 7 1 15.42 67.15 70.06 o -9 8 1 38.46 45.11 91.59 o -8 8 1 17.40 5.56 23.10 o -7 8 1 7.20 10.17 19.93 o -6 8 1 63.61 61.15 17.12 o -5 8 1 1240.47 1243.88 63.18 o -4 8 1 989.21 1046.15 35.82 o -3 8 1 228.63 215.39 15.07 o -2 8 1 1269.52 1277.42 34.71 o -1 8 1 2196.97 2231.73 51.37 o 0 8 1 38.13 37.92 10.78 o 1 8 1 5260.41 5193.03 115.27 o 2 8 1 886.86 856.37 28.05 o 3 8 1 6334.53 6328.27 138.63 o 4 8 1 902.67 973.28 42.36 o 5 8 1 4138.50 4223.97 122.10 o 6 8 1 107.38 103.78 17.73 o 7 8 1 1003.39 975.14 40.87 o 8 8 1 0.94 0.00 22.18 o 9 8 1 37.69 42.38 92.96 o -8 9 1 253.21 295.17 97.74 o -7 9 1 11.04 0.00 25.35 o -6 9 1 1817.94 1777.96 54.24 o -5 9 1 299.30 307.89 26.88 o -4 9 1 1391.59 1377.13 50.82 o -3 9 1 6.35 0.00 14.78 o -2 9 1 864.07 829.30 30.89 o -1 9 1 778.61 751.85 26.43 o 0 9 1 669.29 599.39 23.37 o 1 9 1 916.16 926.30 30.99 o 2 9 1 1035.85 1004.29 34.53 o 3 9 1 145.90 160.99 16.87 o 4 9 1 140.34 159.83 20.83 o 5 9 1 128.60 122.81 19.35 o 6 9 1 1.15 33.43 20.58 o 7 9 1 83.31 59.87 21.91 o 8 9 1 12.82 39.21 43.92 o -8 10 1 2.83 6.16 36.83 o -7 10 1 222.83 216.01 33.56 o -6 10 1 17.85 89.18 29.75 o -5 10 1 86.94 57.61 24.42 o -4 10 1 42.50 60.14 21.55 o -3 10 1 85.99 90.33 19.09 o -2 10 1 437.33 470.04 36.73 o -1 10 1 151.80 180.90 22.06 o 0 10 1 1293.44 1266.03 48.19 o 1 10 1 624.03 584.40 27.68 o 2 10 1 252.01 265.31 21.00 o 3 10 1 1891.56 2015.76 56.42 o 4 10 1 0.14 40.22 21.06 o 5 10 1 2902.02 2907.20 87.43 o 6 10 1 2.96 0.00 25.77 o 7 10 1 3.75 10.83 28.33 o 8 10 1 141.43 232.73 47.29 o -7 11 1 2.97 11.51 33.74 o -6 11 1 767.18 675.86 66.18 o -5 11 1 24.32 36.31 32.82 o -4 11 1 1262.11 1249.62 53.45 o -3 11 1 590.56 626.42 35.16 o -2 11 1 227.26 214.57 23.27 o -1 11 1 1923.41 1740.12 57.98 o 0 11 1 104.09 68.01 21.10 o 1 11 1 7.34 3.52 19.33 o 2 11 1 22.95 0.00 20.54 o 3 11 1 2.29 29.92 23.95 o 4 11 1 216.41 225.60 27.18 o 5 11 1 40.31 25.71 33.42 o 6 11 1 171.50 122.15 33.06 o 7 11 1 188.10 174.81 35.91 o -6 12 1 0.42 0.00 37.98 o -5 12 1 124.14 139.45 37.34 o -4 12 1 672.55 577.16 38.27 o -3 12 1 11.28 9.48 24.99 o -2 12 1 165.68 182.44 26.56 o -1 12 1 175.97 197.35 23.47 o 0 12 1 648.33 631.13 36.41 o 1 12 1 617.25 634.03 35.64 o 2 12 1 601.80 573.61 75.22 o 3 12 1 424.77 443.63 38.49 o 4 12 1 244.25 288.03 71.80 o 5 12 1 586.52 475.02 44.55 o 6 12 1 100.30 4.37 119.96 o -4 13 1 0.40 11.46 71.24 o -3 13 1 367.18 494.79 45.75 o -2 13 1 68.07 106.04 37.15 o -1 13 1 1762.52 1566.61 71.65 o 0 13 1 474.27 501.08 64.84 o 1 13 1 10.30 37.81 47.85 o 2 13 1 145.45 99.13 36.72 o 3 13 1 13.81 0.00 39.73 o 4 13 1 8.14 0.00 89.54 o -2 14 1 236.82 180.71 45.19 o -1 14 1 22.79 52.98 40.05 o 0 14 1 551.64 564.30 73.08 o 1 14 1 117.48 127.29 64.40 o -10 0 2 769.19 708.61 51.35 o -8 0 2 739.95 627.94 62.14 o -6 0 2 2198.69 2065.26 71.16 o -4 0 2 2387.99 2413.34 70.18 o -2 0 2 17163.62 17119.96 638.58 o 0 0 2 190.50 71.47 7.20 o 2 0 2 4022.10 4014.62 128.12 o 4 0 2 2063.78 1984.54 90.62 o 6 0 2 8657.34 8307.92 348.95 o 8 0 2 3421.99 3353.97 225.56 o 10 0 2 888.84 957.59 114.15 o -11 1 2 34.18 0.00 38.58 o -10 1 2 399.91 396.11 19.63 o -9 1 2 5.28 0.00 14.70 o -8 1 2 268.42 283.03 15.25 o -7 1 2 1214.41 1290.60 29.89 o -6 1 2 160.64 163.98 10.06 o -5 1 2 10387.69 10809.71 214.21 o -4 1 2 1403.34 1517.49 38.09 o -3 1 2 16447.29 16634.72 326.90 o -2 1 2 1511.47 1545.45 34.02 o -1 1 2 22604.42 21168.43 445.65 o 0 1 2 709.71 786.49 17.89 o 1 1 2 7968.89 7505.01 147.42 o 2 1 2 22924.14 21879.09 427.05 o 3 1 2 142.33 142.66 10.56 o 4 1 2 5605.67 5664.77 132.72 o 5 1 2 304.58 299.36 19.82 o 6 1 2 431.87 442.85 19.52 o 7 1 2 27.79 33.49 8.44 o 8 1 2 40.17 46.01 12.20 o 9 1 2 111.09 146.27 58.10 o 10 1 2 54.91 52.40 57.41 o 11 1 2 221.53 127.54 55.34 o -11 2 2 19.03 28.96 128.84 o -10 2 2 354.54 410.92 25.91 o -9 2 2 168.27 178.17 22.82 o -8 2 2 514.58 463.03 20.73 o -7 2 2 2525.78 2537.91 55.00 o -6 2 2 1357.04 1319.99 31.44 o -5 2 2 1038.24 981.39 25.74 o -4 2 2 13.71 13.58 4.89 o -3 2 2 321.26 320.75 11.93 o -2 2 2 3558.95 3775.34 95.61 o -1 2 2 10.96 3.59 3.36 o 0 2 2 4237.38 4009.35 91.28 o 1 2 2 620.73 603.19 18.73 o 2 2 2 29.63 43.04 4.05 o 3 2 2 174.91 171.47 8.67 o 4 2 2 1210.32 1104.76 41.65 o 5 2 2 6704.48 6821.04 191.96 o 6 2 2 2312.46 2323.88 66.37 o 7 2 2 1022.22 1088.32 38.81 o 8 2 2 931.72 926.22 39.92 o 9 2 2 1726.37 1461.92 58.79 o 10 2 2 822.49 801.72 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