#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019566.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_2019566 _cell_angle_alpha 90.000 _cell_angle_beta 113.200 _cell_angle_gamma 90.000 _cell_length_a 15.5810 _cell_length_b 7.8570 _cell_length_c 16.8090 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file wq3062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yu in C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 6497.14 7286.99 71.39 o 4 0 0 41044.48 43607.73 987.80 o 6 0 0 26253.62 28334.41 337.34 o 10 0 0 10630.93 11021.80 112.19 o 12 0 0 3164.21 3227.83 59.67 o 14 0 0 1209.80 1334.29 38.48 o 16 0 0 841.00 793.35 33.16 o 18 0 0 860.72 833.62 50.34 o 1 1 0 7428.49 5170.22 52.24 o 3 1 0 17445.31 16867.62 92.60 o 5 1 0 28993.63 30730.73 487.88 o 7 1 0 2944.80 2887.64 23.47 o 9 1 0 9406.02 9845.19 86.80 o 11 1 0 594.86 535.70 13.35 o 13 1 0 1622.89 1547.46 28.75 o 15 1 0 4678.84 4699.85 94.55 o 17 1 0 383.32 390.27 24.12 o 2 2 0 25985.34 26194.25 476.69 o 4 2 0 451.74 467.24 7.88 o 6 2 0 305.84 234.61 6.32 o 8 2 0 2466.78 2257.68 26.11 o 10 2 0 2920.40 2856.61 22.77 o 12 2 0 1227.54 1162.80 25.61 o 14 2 0 605.68 655.19 24.66 o 16 2 0 716.81 715.48 27.77 o 18 2 0 841.87 863.80 33.33 o 1 3 0 338.19 316.40 6.35 o 3 3 0 3483.06 3198.32 23.46 o 5 3 0 5803.23 5650.98 60.41 o 7 3 0 590.70 444.67 13.44 o 9 3 0 1879.46 1822.56 26.63 o 11 3 0 55.13 69.56 8.27 o 13 3 0 490.45 495.78 19.91 o 15 3 0 2252.66 2200.55 46.17 o 17 3 0 233.38 244.59 20.66 o 0 4 0 43311.19 43234.23 134.66 o 2 4 0 345.27 308.03 5.59 o 4 4 0 2260.19 2209.01 29.52 o 6 4 0 2351.25 2438.51 23.12 o 8 4 0 3432.25 3318.92 27.53 o 10 4 0 2028.70 1953.38 31.60 o 12 4 0 897.29 841.26 19.46 o 14 4 0 231.36 237.49 22.99 o 16 4 0 361.32 362.70 24.54 o 1 5 0 2458.23 2401.49 33.59 o 3 5 0 5288.12 5275.99 44.53 o 5 5 0 5110.82 4870.79 74.10 o 7 5 0 3193.84 3221.80 36.20 o 9 5 0 2187.28 2180.82 29.80 o 11 5 0 1006.04 1118.70 31.18 o 13 5 0 1067.69 1037.63 47.54 o 15 5 0 1649.09 1486.69 42.48 o 0 6 0 10228.56 9703.41 91.56 o 2 6 0 2235.31 2403.76 36.54 o 4 6 0 2140.45 2137.56 31.38 o 6 6 0 1891.36 2007.12 42.11 o 8 6 0 2773.22 2684.20 66.32 o 10 6 0 1649.11 1636.98 40.33 o 12 6 0 1076.10 1005.55 24.52 o 14 6 0 317.71 307.30 30.92 o 1 7 0 1206.27 1244.42 28.95 o 3 7 0 2040.90 2052.34 47.27 o 5 7 0 1562.37 1530.28 25.11 o 7 7 0 1305.67 1423.42 29.65 o 9 7 0 444.67 378.43 16.59 o 11 7 0 443.07 515.85 49.19 o 13 7 0 434.33 451.60 36.74 o 0 8 0 1315.46 1176.79 49.92 o 2 8 0 741.03 849.36 27.98 o 4 8 0 573.39 575.08 28.17 o 6 8 0 480.86 529.13 33.50 o 8 8 0 977.39 1164.36 45.40 o 10 8 0 733.14 729.27 40.40 o 1 9 0 409.27 398.28 25.19 o 3 9 0 709.55 723.32 25.29 o 5 9 0 622.81 600.38 44.42 o 7 9 0 601.48 708.49 63.13 o 0 10 0 403.21 355.49 42.34 o 2 10 0 441.91 462.63 27.45 o -17 1 1 12.94 23.20 8.99 o -15 1 1 9.22 18.76 13.00 o -13 1 1 92.63 89.85 9.88 o -11 1 1 131.31 143.65 10.05 o -9 1 1 211.59 193.72 7.11 o -7 1 1 416.49 435.37 8.45 o -5 1 1 804.99 831.71 12.32 o -3 1 1 137.31 241.18 9.95 o -1 1 1 813.79 738.41 27.34 o 1 1 1 109.80 92.01 2.84 o 3 1 1 6407.03 7058.04 31.21 o 5 1 1 5139.78 5439.35 95.01 o 7 1 1 2982.56 3102.21 24.39 o 9 1 1 2437.57 2577.20 38.77 o 11 1 1 1236.85 1246.44 18.08 o 13 1 1 1114.01 1044.57 20.58 o 15 1 1 415.17 379.56 23.39 o 17 1 1 255.88 224.59 17.38 o -18 2 1 44.89 44.20 12.39 o -16 2 1 11.61 29.55 10.97 o -14 2 1 540.97 532.04 18.09 o -12 2 1 8.60 17.95 7.57 o -10 2 1 19.33 24.08 4.20 o -8 2 1 416.42 405.19 12.40 o -6 2 1 165.85 161.96 5.29 o -4 2 1 11.27 5.56 2.35 o -2 2 1 253.53 347.70 6.93 o 0 2 1 4479.29 4190.10 23.75 o 2 2 1 16.37 23.41 3.18 o 4 2 1 230.07 247.75 5.75 o 6 2 1 94.91 130.47 10.71 o 8 2 1 521.14 571.01 13.93 o 10 2 1 4.53 7.51 7.17 o 12 2 1 303.11 285.28 14.62 o 14 2 1 78.21 66.44 9.98 o 16 2 1 17.55 13.65 9.28 o -17 3 1 3.87 20.71 9.65 o -15 3 1 57.02 57.79 9.98 o -13 3 1 0.66 15.25 8.47 o -11 3 1 27.63 35.18 10.41 o -9 3 1 162.51 170.15 7.92 o -7 3 1 227.40 209.45 7.36 o -5 3 1 27.40 37.04 5.27 o -3 3 1 507.00 535.82 6.89 o -1 3 1 1495.86 1514.66 10.21 o 1 3 1 7152.76 7375.28 39.37 o 3 3 1 673.01 738.15 9.47 o 5 3 1 16.88 29.44 3.17 o 7 3 1 705.54 768.45 15.28 o 9 3 1 269.75 273.79 15.01 o 11 3 1 347.97 351.48 10.87 o 13 3 1 0.99 2.39 8.52 o 15 3 1 62.14 48.68 9.15 o 17 3 1 7.80 7.41 10.24 o -16 4 1 276.64 266.04 16.17 o -14 4 1 73.74 91.44 9.60 o -12 4 1 326.37 360.69 21.19 o -10 4 1 534.17 526.55 13.97 o -8 4 1 274.56 260.25 9.15 o -6 4 1 2.37 8.45 4.48 o -4 4 1 510.75 493.59 11.70 o -2 4 1 460.05 410.69 7.38 o 0 4 1 238.30 180.33 10.17 o 2 4 1 1230.30 1286.96 22.69 o 4 4 1 359.07 351.58 11.18 o 6 4 1 108.66 109.39 11.20 o 8 4 1 25.76 23.15 5.96 o 10 4 1 493.83 469.90 13.75 o 12 4 1 5.46 9.45 7.35 o 14 4 1 72.34 50.81 8.99 o 16 4 1 206.08 196.12 20.40 o -15 5 1 64.12 56.74 9.05 o -13 5 1 4.02 13.04 7.24 o -11 5 1 0.73 16.30 6.02 o -9 5 1 29.17 39.73 5.76 o -7 5 1 6.10 11.77 8.20 o -5 5 1 64.71 65.83 6.30 o -3 5 1 122.13 111.77 10.82 o -1 5 1 403.45 409.12 7.24 o 1 5 1 3408.76 3532.18 39.61 o 3 5 1 598.14 658.97 15.44 o 5 5 1 46.52 46.62 4.36 o 7 5 1 170.73 210.81 17.54 o 9 5 1 120.42 113.41 10.16 o 11 5 1 157.08 168.67 17.24 o 13 5 1 5.19 13.83 6.76 o 15 5 1 70.96 51.10 16.96 o -14 6 1 337.98 312.15 21.55 o -12 6 1 26.86 46.06 10.34 o -10 6 1 226.62 198.46 20.23 o -8 6 1 50.49 48.18 8.21 o -6 6 1 62.58 74.42 11.01 o -4 6 1 26.01 35.88 10.14 o -2 6 1 125.50 112.14 12.40 o 0 6 1 812.53 731.16 16.99 o 2 6 1 21.53 30.41 12.02 o 4 6 1 7.80 27.74 15.52 o 6 6 1 10.30 9.58 7.26 o 8 6 1 36.20 33.13 8.75 o 10 6 1 160.37 163.95 19.99 o 12 6 1 34.96 22.36 9.32 o 14 6 1 2.04 18.68 16.68 o -13 7 1 42.06 56.04 13.43 o -11 7 1 50.54 48.56 11.03 o -9 7 1 20.57 20.89 7.54 o -7 7 1 95.73 104.60 10.54 o -5 7 1 259.75 278.89 18.36 o -3 7 1 1.43 1.31 9.89 o -1 7 1 0.80 2.15 10.34 o 1 7 1 1365.29 1398.49 34.40 o 3 7 1 111.74 122.31 12.01 o 5 7 1 66.36 75.95 8.55 o 7 7 1 8.38 9.24 7.56 o 9 7 1 13.96 20.48 9.19 o 11 7 1 0.04 14.98 14.49 o 13 7 1 95.00 106.89 27.30 o -10 8 1 58.62 60.86 18.30 o -8 8 1 75.91 61.22 15.68 o -6 8 1 92.08 100.15 13.54 o -4 8 1 81.03 115.28 17.69 o -2 8 1 35.12 44.48 10.87 o 0 8 1 3.21 19.90 10.40 o 2 8 1 145.80 128.00 18.27 o 4 8 1 63.61 62.41 14.74 o 6 8 1 5.07 4.48 7.27 o 8 8 1 6.55 8.08 13.79 o 10 8 1 22.76 26.94 25.51 o -9 9 1 108.77 122.93 25.96 o -7 9 1 83.59 113.02 23.44 o -5 9 1 77.72 68.51 11.16 o -3 9 1 300.63 269.37 31.78 o -1 9 1 188.50 153.57 22.33 o 1 9 1 36.24 25.29 10.01 o 3 9 1 138.77 120.04 22.02 o 5 9 1 103.99 114.79 17.33 o 7 9 1 0.02 -4.66 18.76 o -2 10 1 61.40 35.78 12.02 o 0 10 1 92.41 69.28 18.66 o 2 10 1 1.43 21.70 10.43 o -18 0 2 503.56 464.42 40.32 o -16 0 2 1604.51 1710.64 63.62 o -14 0 2 4698.93 4821.97 132.98 o -12 0 2 137.33 155.42 13.14 o -10 0 2 814.63 668.90 39.62 o -8 0 2 11086.49 11481.68 128.64 o -6 0 2 11417.98 12138.62 68.13 o -4 0 2 1803.86 1638.65 17.37 o 2 0 2 5984.73 6606.84 34.54 o 6 0 2 8948.49 9167.26 50.19 o 8 0 2 4061.24 3887.78 45.26 o 10 0 2 919.13 979.91 24.39 o 12 0 2 2288.23 2230.77 45.46 o 14 0 2 2041.14 2116.15 83.49 o 16 0 2 345.83 432.88 35.57 o -19 1 2 901.06 879.41 55.94 o -17 1 2 543.96 555.56 25.25 o -15 1 2 3181.54 3172.25 63.49 o -13 1 2 66.40 106.49 12.26 o -11 1 2 12802.31 12808.07 109.91 o -9 1 2 8079.00 7865.92 45.75 o -7 1 2 4447.76 4376.46 36.72 o -5 1 2 4124.32 4163.63 55.41 o -3 1 2 30336.63 29356.62 1581.85 o -1 1 2 7967.61 9177.32 48.70 o 3 1 2 18.47 6.33 3.74 o 5 1 2 752.74 638.03 9.40 o 7 1 2 13637.17 15228.16 280.18 o 9 1 2 5970.39 5809.03 47.44 o 11 1 2 697.57 783.74 15.98 o 13 1 2 1452.91 1434.13 24.83 o 15 1 2 733.65 747.93 47.72 o 17 1 2 606.34 564.22 28.07 o -18 2 2 375.56 360.73 24.59 o -16 2 2 1319.37 1378.83 32.31 o -14 2 2 4047.26 3979.77 66.85 o -12 2 2 443.16 464.59 17.33 o -10 2 2 1544.75 1377.84 21.31 o -8 2 2 12058.02 12425.40 82.50 o -6 2 2 12070.62 12305.79 98.12 o -4 2 2 3088.10 2987.95 20.53 o -2 2 2 10401.91 10622.10 78.41 o 0 2 2 4004.16 4227.50 32.64 o 2 2 2 433.15 411.24 7.31 o 4 2 2 15572.66 15212.64 208.82 o 6 2 2 2666.64 2644.74 24.77 o 8 2 2 1574.86 1466.17 22.52 o 10 2 2 488.18 520.17 14.13 o 12 2 2 2169.89 2122.55 28.61 o 14 2 2 2237.95 2229.87 47.88 o 16 2 2 743.12 724.89 22.42 o -17 3 2 257.90 288.80 19.04 o -15 3 2 1097.13 1061.82 20.95 o -13 3 2 14.54 20.68 7.66 o -11 3 2 3880.58 3928.64 69.97 o -9 3 2 1735.31 1655.91 32.22 o -7 3 2 270.25 188.97 9.20 o -5 3 2 16.02 24.53 4.18 o -3 3 2 6143.33 5953.47 38.59 o -1 3 2 1779.68 1893.25 9.99 o 1 3 2 19230.86 19492.77 92.96 o 3 3 2 75.25 34.33 3.62 o 5 3 2 1010.51 859.57 13.50 o 7 3 2 7955.36 8283.47 58.47 o 9 3 2 3843.81 3662.39 51.99 o 11 3 2 622.93 627.19 14.17 o 13 3 2 855.00 930.65 18.21 o 15 3 2 561.12 574.45 23.03 o -16 4 2 855.69 888.12 21.16 o -14 4 2 1966.57 1941.06 37.61 o -12 4 2 312.72 307.68 19.87 o -10 4 2 498.07 524.68 16.16 o -8 4 2 4350.11 4199.19 47.69 o -6 4 2 4054.63 3864.79 30.65 o -4 4 2 2209.22 1935.05 20.90 o -2 4 2 3234.16 3000.43 19.07 o 0 4 2 3118.46 2968.48 32.91 o 2 4 2 1896.12 1722.05 28.37 o 4 4 2 8449.69 8167.78 68.79 o 6 4 2 2947.22 3046.62 59.51 o 8 4 2 1560.11 1551.14 23.52 o 10 4 2 546.01 507.83 16.85 o 12 4 2 1581.49 1606.71 30.84 o 14 4 2 1236.66 1254.78 34.11 o 16 4 2 520.91 434.56 62.61 o -15 5 2 651.12 678.78 21.63 o -13 5 2 365.39 362.32 18.93 o -11 5 2 3288.72 3276.70 54.86 o -9 5 2 3319.84 3431.67 56.56 o -7 5 2 2537.33 2494.38 23.07 o -5 5 2 1441.41 1373.70 20.72 o -3 5 2 6663.65 6671.53 112.01 o -1 5 2 3125.76 3131.67 28.57 o 1 5 2 7051.85 7030.96 64.25 o 3 5 2 326.37 298.00 15.66 o 5 5 2 715.59 685.85 17.20 o 7 5 2 2922.01 2948.79 58.01 o 9 5 2 1805.51 1791.13 39.69 o 11 5 2 640.51 656.72 23.44 o 13 5 2 519.70 534.61 30.26 o 15 5 2 499.30 518.19 33.28 o -14 6 2 798.37 782.23 27.99 o -12 6 2 363.68 346.34 19.33 o -10 6 2 397.27 415.26 20.13 o -8 6 2 2188.92 2130.95 31.84 o -6 6 2 2386.76 2312.05 49.86 o -4 6 2 2610.21 2767.55 35.15 o -2 6 2 2160.07 2133.78 26.81 o 0 6 2 2754.32 2795.08 51.78 o 2 6 2 2827.46 2766.38 31.37 o 4 6 2 4328.04 4467.12 51.90 o 6 6 2 2633.75 2731.05 38.00 o 8 6 2 1433.79 1579.85 30.56 o 10 6 2 721.41 704.52 30.84 o 12 6 2 1270.01 1361.23 35.19 o 14 6 2 767.97 752.66 33.44 o -13 7 2 519.48 560.10 28.29 o -11 7 2 1208.52 1178.11 30.22 o -9 7 2 1194.04 1204.45 24.22 o -7 7 2 1034.10 1124.35 45.14 o -5 7 2 571.44 567.20 14.90 o -3 7 2 2866.72 2707.38 45.22 o -1 7 2 2075.55 2224.86 39.15 o 1 7 2 3565.72 3470.17 43.40 o 3 7 2 1289.78 1333.97 23.64 o 5 7 2 1497.85 1566.65 31.55 o 7 7 2 2142.77 2109.99 46.38 o 9 7 2 1454.76 1474.45 43.99 o 11 7 2 768.22 745.36 30.40 o -12 8 2 671.66 785.76 55.05 o -10 8 2 589.08 629.22 49.39 o -8 8 2 1234.47 1263.84 36.39 o -6 8 2 1215.26 1252.24 29.41 o -4 8 2 1245.87 1291.87 23.47 o -2 8 2 479.23 469.15 18.42 o 0 8 2 455.63 470.00 18.47 o 2 8 2 557.16 568.52 20.89 o 4 8 2 498.97 539.69 28.03 o 6 8 2 313.22 333.56 36.20 o 8 8 2 119.33 103.98 14.15 o 10 8 2 75.88 92.02 14.09 o -9 9 2 504.07 515.14 36.55 o -7 9 2 503.78 495.35 40.62 o -5 9 2 263.75 227.97 19.08 o -3 9 2 798.03 712.91 26.41 o -1 9 2 405.03 467.40 19.39 o 1 9 2 491.94 429.57 34.51 o 3 9 2 160.15 159.00 19.53 o 5 9 2 148.10 155.24 25.52 o 7 9 2 205.76 214.57 32.71 o -2 10 2 240.24 165.47 34.98 o 0 10 2 356.35 370.46 45.75 o 2 10 2 678.16 667.34 48.88 o -19 1 3 54.95 37.89 13.29 o -17 1 3 177.40 158.35 15.19 o -15 1 3 219.07 220.76 21.66 o -13 1 3 173.38 173.53 15.42 o -11 1 3 953.11 924.93 15.77 o -9 1 3 378.32 394.84 7.76 o -7 1 3 173.89 190.11 8.14 o -5 1 3 27.78 32.26 4.94 o -3 1 3 342.01 320.70 8.63 o -1 1 3 2360.95 2354.76 19.88 o 1 1 3 1582.16 1746.71 14.88 o 3 1 3 781.07 847.06 10.52 o 5 1 3 1344.62 1373.49 20.05 o 7 1 3 7.26 -5.60 7.62 o 9 1 3 97.04 81.05 9.67 o 11 1 3 7.22 8.98 7.41 o 13 1 3 6.34 -1.06 9.80 o 15 1 3 3.03 7.20 11.34 o 17 1 3 23.41 14.14 9.86 o -18 2 3 59.59 44.24 9.38 o -16 2 3 66.68 57.49 13.76 o -14 2 3 0.14 9.07 10.38 o -12 2 3 411.39 375.23 17.20 o -10 2 3 36.22 39.32 10.24 o -8 2 3 592.01 601.84 14.76 o -6 2 3 696.07 811.23 21.54 o -4 2 3 53.98 73.57 5.16 o -2 2 3 3641.00 3850.16 20.02 o 0 2 3 88.55 93.17 3.55 o 2 2 3 1619.86 1692.10 21.97 o 4 2 3 1167.60 1246.76 9.22 o 6 2 3 756.76 731.15 18.13 o 8 2 3 0.00 5.28 6.58 o 10 2 3 4.73 16.89 10.22 o 12 2 3 235.79 231.68 13.41 o 14 2 3 2.12 9.96 7.16 o 16 2 3 9.68 14.42 12.32 o -17 3 3 0.10 10.73 8.27 o -15 3 3 47.15 49.34 10.44 o -13 3 3 387.60 384.96 17.69 o -11 3 3 142.84 160.43 13.90 o -9 3 3 134.44 119.81 9.13 o -7 3 3 268.46 270.62 14.26 o -5 3 3 288.36 319.06 8.93 o -3 3 3 4436.30 4468.41 16.10 o -1 3 3 17.34 2.65 3.15 o 1 3 3 522.67 508.55 7.42 o 3 3 3 1248.51 1276.93 15.04 o 5 3 3 31.27 24.90 2.85 o 7 3 3 1035.95 1110.20 25.65 o 9 3 3 10.11 19.25 7.22 o 11 3 3 88.46 108.78 10.18 o 13 3 3 1.53 6.61 9.08 o 15 3 3 19.73 32.61 14.34 o -18 4 3 0.55 2.86 13.95 o -16 4 3 0.67 23.50 8.85 o -14 4 3 74.15 67.40 11.00 o -12 4 3 309.56 305.01 19.45 o -10 4 3 266.90 273.63 15.82 o -8 4 3 122.31 128.51 8.64 o -6 4 3 19.36 21.35 4.21 o -4 4 3 648.31 587.38 11.21 o -2 4 3 56.92 64.68 5.55 o 0 4 3 1798.75 1826.71 18.13 o 2 4 3 178.52 163.02 6.21 o 4 4 3 0.02 5.04 4.52 o 6 4 3 6.02 15.59 5.48 o 8 4 3 366.02 379.65 11.54 o 10 4 3 87.72 86.27 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