#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105898.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_2105898 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1615 _cell_length_b 11.5336 _cell_length_c 12.0601 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7053 _cod_data_source_file xk5015cmpd_3_40.1_kbarsup26.hkl _cod_data_source_block cmpd_3_40.1_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDBR7 in P2(1)2(1)2(1) 40.1 kbar I19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.40 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 11093.25 11011.23 134.11 o 4 0 0 318.34 368.25 27.74 o 6 0 0 6190.77 5098.91 199.34 o 1 1 0 1776.55 1729.06 35.77 o 2 1 0 1909.08 1704.62 33.06 o 3 1 0 1149.70 1139.84 33.56 o 4 1 0 11653.40 12178.92 129.64 o 5 1 0 2951.51 3068.03 79.81 o 6 1 0 107.39 154.58 28.52 o 7 1 0 3432.05 4041.52 235.57 o 0 2 0 310.70 257.22 13.30 o 2 2 0 24439.16 24479.63 558.03 o 3 2 0 8767.25 8903.34 95.56 o 4 2 0 10042.58 9519.33 118.13 o 5 2 0 3804.31 4107.83 95.49 o 6 2 0 4558.63 3754.74 147.46 o 7 2 0 2495.16 2463.76 164.51 o 8 2 0 3103.59 2362.46 403.43 o 1 3 0 29213.81 29098.16 604.37 o 2 3 0 2364.76 2191.68 45.48 o 3 3 0 4119.30 4143.89 97.95 o 4 3 0 6745.46 6852.83 139.37 o 5 3 0 298.69 316.90 33.10 o 6 3 0 331.85 276.14 41.07 o 7 3 0 28.81 24.90 16.00 o 8 3 0 6646.22 7662.73 459.53 o 0 4 0 10085.49 9532.08 126.44 o 1 4 0 15871.76 15943.88 207.89 o 2 4 0 9620.25 9340.77 121.23 o 3 4 0 16323.87 16941.02 213.08 o 4 4 0 17109.67 15482.00 222.29 o 5 4 0 2250.86 2658.38 100.88 o 6 4 0 50.32 20.27 9.78 o 7 4 0 218.35 299.98 57.81 o 8 4 0 2584.02 2031.50 170.95 o 9 4 0 1171.38 832.72 194.53 o 1 5 0 194.64 205.98 13.32 o 2 5 0 19637.88 19221.57 168.27 o 3 5 0 6077.87 6194.77 122.83 o 4 5 0 1233.63 1342.48 69.00 o 5 5 0 3298.98 3491.24 120.67 o 6 5 0 3.52 8.90 7.43 o 7 5 0 1738.03 2100.18 158.96 o 8 5 0 195.46 107.95 37.89 o 9 5 0 1365.65 1039.92 187.01 o 0 6 0 23590.81 23193.62 368.59 o 1 6 0 1158.06 1070.60 34.39 o 2 6 0 9989.54 10377.83 136.22 o 3 6 0 957.89 1124.10 48.79 o 4 6 0 1592.86 1455.01 75.54 o 5 6 0 1781.95 1346.58 78.26 o 6 6 0 37.41 108.01 23.54 o 7 6 0 2314.32 2831.34 158.23 o 8 6 0 449.07 307.37 78.35 o 9 6 0 1716.40 2468.27 292.25 o 1 7 0 7037.45 6417.17 93.15 o 2 7 0 15374.48 15393.88 180.07 o 3 7 0 4843.41 4674.50 122.92 o 4 7 0 515.57 600.34 50.71 o 5 7 0 1187.73 1080.70 73.05 o 6 7 0 1051.71 979.93 74.84 o 7 7 0 38.60 33.65 16.43 o 8 7 0 1815.38 1789.62 239.21 o 9 7 0 561.04 594.52 206.19 o 0 8 0 5009.40 5861.60 136.49 o 1 8 0 416.77 498.33 29.17 o 2 8 0 312.54 227.94 23.56 o 3 8 0 4765.74 4171.04 123.88 o 4 8 0 769.34 863.18 63.57 o 5 8 0 947.95 852.12 67.45 o 6 8 0 19492.37 19674.96 348.67 o 7 8 0 267.10 444.08 73.13 o 8 8 0 565.38 651.74 147.15 o 1 9 0 4783.74 4497.40 109.17 o 2 9 0 8072.98 7698.40 147.35 o 3 9 0 1836.60 1911.14 88.70 o 4 9 0 120.88 141.30 26.62 o 5 9 0 19.11 21.33 11.90 o 6 9 0 133.30 86.08 22.19 o 7 9 0 110.54 179.00 53.98 o 8 9 0 347.01 369.16 160.09 o 0 10 0 2579.82 2757.03 109.74 o 1 10 0 5517.81 5195.85 125.54 o 2 10 0 591.67 666.70 48.51 o 3 10 0 1079.01 1144.53 76.97 o 4 10 0 733.40 755.30 65.07 o 5 10 0 4014.41 5077.98 177.68 o 6 10 0 1502.36 1487.64 150.32 o 7 10 0 3938.84 3706.36 254.81 o 1 11 0 8.22 12.11 7.05 o 2 11 0 6813.90 6492.37 177.54 o 3 11 0 2290.11 2079.24 109.27 o 4 11 0 49.54 48.76 16.77 o 5 11 0 174.49 248.44 46.79 o 6 11 0 174.60 231.53 60.63 o 7 11 0 1372.83 1250.21 270.82 o 0 12 0 142.85 86.17 30.73 o 1 12 0 167.72 111.28 25.22 o 2 12 0 9940.47 10840.56 349.40 o 3 12 0 1489.70 1060.83 81.36 o 4 12 0 3076.63 3084.08 191.82 o 5 12 0 416.00 229.35 58.96 o 6 12 0 3257.96 3206.25 383.96 o 1 13 0 2655.90 2358.03 133.09 o 2 13 0 911.06 774.03 126.94 o 3 13 0 764.44 670.44 89.40 o 4 13 0 2404.28 2519.87 199.99 o 5 13 0 605.92 574.46 98.10 o 0 14 0 2002.26 2698.90 232.14 o 1 14 0 1702.58 1824.04 198.78 o 2 14 0 143.23 301.29 100.52 o 3 14 0 107.72 30.21 27.42 o 4 14 0 1076.91 1012.04 156.81 o 1 15 0 231.35 208.00 86.06 o 2 15 0 856.51 851.47 177.81 o 3 15 0 2031.40 1782.28 379.09 o 4 15 0 1606.90 1774.55 378.37 o 0 16 0 4044.58 4074.64 583.73 o 1 16 0 9.75 36.86 57.13 o 2 0 1 660.14 556.87 24.37 o 3 0 1 7040.60 7474.24 246.89 o 4 0 1 6482.65 6139.87 95.72 o 5 0 1 2085.61 1856.25 70.91 o 6 0 1 6576.89 6838.15 231.31 o 7 0 1 107.85 170.60 58.11 o -7 1 1 9377.69 9015.62 437.13 o -6 1 1 1710.24 1656.42 115.44 o -5 1 1 20495.69 19668.83 239.99 o -4 1 1 15694.97 15037.05 370.49 o -3 1 1 603.23 499.48 23.56 o -2 1 1 3040.96 3377.69 77.35 o 2 1 1 2815.74 3272.08 70.33 o 3 1 1 958.15 853.89 31.57 o 4 1 1 15727.95 15470.61 308.73 o 5 1 1 23878.21 22504.79 238.92 o 6 1 1 1620.51 1621.44 113.34 o 7 1 1 8391.69 7430.80 383.45 o -8 2 1 176.85 348.27 95.67 o -7 2 1 1824.76 1831.83 166.00 o -6 2 1 333.15 319.24 48.25 o -5 2 1 1327.75 1267.18 58.30 o -4 2 1 7782.88 7863.66 127.26 o -3 2 1 9190.00 9498.55 152.82 o -2 2 1 1713.47 1721.28 53.67 o -1 2 1 4163.24 4168.77 147.24 o 0 2 1 19889.59 17864.38 403.55 o 1 2 1 3499.42 3667.67 125.96 o 2 2 1 2080.19 2261.49 61.92 o 3 2 1 10409.10 10327.68 155.62 o 4 2 1 8481.29 8694.36 133.37 o 5 2 1 1163.21 1150.32 58.29 o 6 2 1 225.62 188.48 35.33 o 7 2 1 1981.48 1882.44 161.13 o 8 2 1 253.40 315.61 125.11 o -8 3 1 285.06 246.55 81.24 o -7 3 1 519.33 901.38 117.57 o -6 3 1 3042.49 3307.43 158.44 o -5 3 1 4706.22 4697.23 125.44 o -4 3 1 2880.01 2717.07 70.68 o -3 3 1 24631.46 24527.73 262.42 o -2 3 1 13191.82 13531.17 164.01 o 0 3 1 4689.31 5070.75 78.57 o 2 3 1 12492.82 12182.77 153.70 o 3 3 1 25012.65 24756.84 315.19 o 4 3 1 2630.39 2689.67 70.83 o 5 3 1 4822.07 4867.73 142.13 o 6 3 1 3055.07 3066.58 147.56 o 7 3 1 455.68 879.83 113.69 o 8 3 1 320.22 190.60 70.27 o -9 4 1 550.06 591.80 196.23 o -8 4 1 1524.66 1612.31 176.98 o -7 4 1 1656.08 1749.64 165.93 o -6 4 1 3105.48 3357.11 136.36 o -5 4 1 4746.05 4375.28 140.90 o -4 4 1 9959.64 9696.57 159.29 o -3 4 1 246.71 296.89 20.80 o -2 4 1 8396.79 8215.42 139.40 o -1 4 1 14580.52 14396.84 140.11 o 0 4 1 6311.78 6565.36 94.37 o 1 4 1 14123.69 13225.03 150.15 o 2 4 1 9175.98 8401.79 167.06 o 3 4 1 161.69 195.80 17.40 o 4 4 1 11233.17 11402.64 193.96 o 5 4 1 4887.60 4443.25 132.96 o 6 4 1 3336.37 3290.83 140.65 o 7 4 1 1708.63 1888.21 170.79 o 8 4 1 1263.86 1300.33 187.48 o 9 4 1 516.97 507.55 177.87 o -9 5 1 1651.49 1160.99 275.42 o -8 5 1 1474.76 1786.25 187.57 o -7 5 1 2014.25 2002.09 181.75 o -6 5 1 795.12 739.25 65.42 o -5 5 1 9030.34 8608.16 205.64 o -4 5 1 8048.84 7130.30 160.89 o -3 5 1 18653.50 18086.70 198.12 o -2 5 1 168.28 127.42 11.68 o -1 5 1 921.43 911.35 35.35 o 0 5 1 2093.59 2086.07 55.65 o 1 5 1 1104.68 1044.76 41.82 o 2 5 1 348.36 246.06 16.34 o 3 5 1 18929.59 17875.28 216.37 o 4 5 1 8027.91 7319.80 163.50 o 5 5 1 7960.55 7848.37 184.76 o 6 5 1 703.12 664.46 62.85 o 7 5 1 2770.42 2775.59 212.69 o 8 5 1 1524.79 1810.13 229.23 o 9 5 1 1710.19 1312.29 296.92 o -9 6 1 976.12 997.65 259.31 o -8 6 1 40.35 53.96 39.88 o -7 6 1 1155.83 1146.80 110.85 o -6 6 1 5052.24 4978.32 175.71 o -5 6 1 2973.25 3018.55 126.68 o -4 6 1 1021.91 941.34 61.33 o -3 6 1 17008.68 16992.12 219.33 o -2 6 1 5904.16 5452.49 84.90 o -1 6 1 2950.70 3024.51 64.27 o 0 6 1 870.98 888.43 34.63 o 1 6 1 2564.63 2525.37 60.41 o 2 6 1 5919.44 5268.91 96.60 o 3 6 1 19698.72 19160.93 217.55 o 4 6 1 1063.31 964.57 62.09 o 5 6 1 2526.96 2772.78 114.30 o 6 6 1 4945.47 4737.53 211.81 o 7 6 1 1363.93 1358.00 134.53 o 8 6 1 34.35 15.83 24.20 o 9 6 1 799.18 832.46 244.70 o -9 7 1 57.81 76.09 73.37 o -8 7 1 1516.39 1687.44 231.15 o -7 7 1 4161.33 3770.67 204.85 o -6 7 1 749.89 723.60 69.03 o -5 7 1 3935.86 3300.92 137.42 o -4 7 1 1855.24 2044.98 94.56 o -3 7 1 120.16 102.12 17.97 o -2 7 1 14326.08 14262.46 185.76 o -1 7 1 12376.43 12782.35 144.11 o 0 7 1 251.67 253.13 20.17 o 1 7 1 14331.19 13648.81 284.40 o 2 7 1 13217.97 13292.21 162.02 o 3 7 1 279.66 198.19 25.40 o 4 7 1 1283.69 1476.12 80.68 o 5 7 1 3752.45 3339.02 130.40 o 6 7 1 745.72 875.06 77.48 o 7 7 1 4552.81 4770.53 238.25 o 8 7 1 1105.78 1032.21 216.25 o -8 8 1 1497.16 1717.52 237.61 o -7 8 1 1590.98 1755.55 163.53 o -6 8 1 181.39 198.70 36.57 o -5 8 1 5446.95 5100.96 177.23 o -4 8 1 690.72 679.81 56.84 o -3 8 1 4408.00 4364.52 126.74 o -2 8 1 5093.12 4866.19 105.32 o -1 8 1 664.42 711.77 36.81 o 0 8 1 1307.47 1185.96 47.35 o 1 8 1 794.54 825.52 40.96 o 2 8 1 5631.29 5454.71 113.80 o 3 8 1 5368.90 5125.10 137.94 o 4 8 1 723.86 685.82 57.28 o 5 8 1 5139.78 4930.59 165.16 o 6 8 1 108.53 124.99 30.30 o 7 8 1 1568.31 1693.74 170.68 o 8 8 1 1456.41 1082.32 498.53 o -8 9 1 309.12 290.32 143.79 o -7 9 1 824.79 645.81 102.34 o -6 9 1 2686.37 2985.07 161.20 o -5 9 1 1163.61 1256.20 91.27 o -4 9 1 992.82 1130.60 76.67 o -3 9 1 230.12 388.94 42.93 o -2 9 1 4527.25 4187.09 114.96 o -1 9 1 17495.86 18065.27 209.64 o 0 9 1 3260.41 3429.39 86.89 o 1 9 1 16409.96 16960.84 221.43 o 2 9 1 4898.16 4402.04 119.73 o 3 9 1 320.68 385.13 39.98 o 4 9 1 1298.64 1394.93 85.66 o 5 9 1 1259.05 1431.45 92.31 o 6 9 1 2712.73 3363.98 177.35 o -7 10 1 1478.66 1683.76 170.55 o -6 10 1 4095.90 4191.84 250.09 o -5 10 1 179.53 160.32 33.71 o -4 10 1 1155.14 1035.66 82.07 o -3 10 1 3319.09 3280.16 131.55 o -2 10 1 1293.32 1223.88 66.03 o -1 10 1 269.29 256.07 29.63 o 0 10 1 15.79 41.88 10.47 o 1 10 1 301.50 276.30 32.08 o 2 10 1 1168.91 1108.67 62.99 o 3 10 1 3127.52 3021.00 126.10 o 4 10 1 1537.01 1401.66 89.45 o 5 10 1 165.57 141.64 29.54 o 6 10 1 4386.25 4750.72 262.26 o 7 10 1 1403.40 1541.89 164.21 o -7 11 1 2787.42 2955.01 275.78 o -6 11 1 1353.84 1437.39 150.83 o -5 11 1 2184.62 2354.56 182.93 o -4 11 1 762.39 760.09 73.61 o -3 11 1 5903.31 6063.50 254.51 o -2 11 1 2293.89 1987.95 104.49 o -1 11 1 3525.14 3617.41 124.49 o 0 11 1 1863.38 1876.54 92.66 o 1 11 1 3482.94 3464.32 121.23 o 2 11 1 2202.57 2039.34 105.92 o 3 11 1 5435.44 5840.23 196.92 o 4 11 1 739.66 843.98 77.27 o 5 11 1 2054.55 2080.83 138.50 o 6 11 1 1325.41 1493.33 154.67 o -6 12 1 465.48 379.16 93.21 o -5 12 1 961.16 1230.40 137.35 o -4 12 1 127.63 46.14 31.72 o -3 12 1 332.97 383.73 57.56 o -2 12 1 1844.93 1833.19 124.03 o -1 12 1 394.60 493.04 58.55 o 0 12 1 2577.01 2403.11 128.48 o 1 12 1 374.45 466.38 52.50 o 2 12 1 1622.88 1647.64 100.93 o 3 12 1 233.02 280.13 45.22 o 4 12 1 133.30 81.65 26.60 o 5 12 1 975.02 1145.80 133.64 o 6 12 1 378.57 327.09 86.93 o -5 13 1 2080.93 2123.52 186.50 o -4 13 1 451.89 462.14 84.64 o -3 13 1 2830.65 2903.46 185.02 o -2 13 1 2458.73 2496.27 168.27 o -1 13 1 1858.54 1960.80 133.14 o 0 13 1 655.71 634.90 69.59 o 1 13 1 2721.13 2786.91 145.97 o 2 13 1 2388.10 2308.62 249.69 o 3 13 1 2494.96 2753.96 181.82 o 4 13 1 658.19 720.38 106.18 o 5 13 1 1853.20 1661.54 172.90 o -4 14 1 483.59 606.45 118.47 o -3 14 1 2192.93 2207.55 222.41 o -2 14 1 627.73 803.00 161.97 o -1 14 1 1663.97 1781.29 243.03 o 0 14 1 1374.84 1247.88 111.12 o 1 14 1 1925.65 1634.95 154.70 o 2 14 1 530.95 678.10 151.03 o 3 14 1 1775.11 1445.65 202.62 o 4 14 1 454.48 619.49 150.50 o -4 15 1 748.81 569.05 209.17 o -3 15 1 78.09 105.32 92.37 o -2 15 1 93.63 207.18 87.34 o -1 15 1 2071.16 2577.73 308.02 o 0 15 1 823.34 772.01 131.30 o 1 15 1 2164.37 2863.85 321.41 o 2 15 1 35.37 120.31 65.88 o 3 15 1 174.05 239.39 136.56 o -1 16 1 1433.04 1339.23 350.74 o 0 16 1 234.24 124.35 103.71 o 3 0 2 14107.28 16836.65 396.56 o 4 0 2 1097.85 817.15 60.60 o 5 0 2 1798.84 1850.42 81.63 o 6 0 2 217.22 572.36 68.30 o 7 0 2 1314.80 1334.37 162.65 o -7 1 2 2371.54 2857.44 351.86 o -6 1 2 1268.55 1262.54 117.53 o -5 1 2 8262.15 8705.74 186.06 o -4 1 2 1743.36 1736.20 79.61 o -3 1 2 1646.56 1738.35 102.89 o 2 1 2 542.55 547.77 96.57 o 3 1 2 1785.06 1791.77 127.37 o 4 1 2 2254.56 2307.07 124.93 o 5 1 2 7736.37 8208.54 179.44 o 6 1 2 1237.67 1196.00 113.96 o 7 1 2 2858.75 2907.60 239.78 o -8 2 2 5159.54 4462.80 486.72 o -7 2 2 786.80 1096.49 160.65 o -6 2 2 10922.40 10249.60 354.25 o -5 2 2 3059.03 3034.88 104.30 o -4 2 2 16695.38 15522.29 638.79 o -3 2 2 8103.14 8501.76 201.49 o -2 2 2 20745.79 24135.94 473.67 o 2 2 2 17612.70 17095.71 607.99 o 3 2 2 8470.34 9100.84 205.36 o 4 2 2 18272.94 19747.32 368.25 o 5 2 2 3093.52 3288.37 109.65 o 6 2 2 10537.02 10394.45 342.08 o 7 2 2 913.34 1138.52 155.52 o 8 2 2 4153.06 3135.48 391.33 o -8 3 2 748.49 896.64 218.05 o -7 3 2 1195.61 1409.55 183.34 o -6 3 2 3864.77 3808.10 192.44 o -5 3 2 1328.34 1337.42 77.15 o -4 3 2 8877.54 9237.47 306.69 o -3 3 2 2661.65 2864.42 128.80 o -2 3 2 16845.97 18752.59 335.21 o -1 3 2 9597.15 10427.43 425.64 o 1 3 2 8640.88 8615.83 359.93 o 2 3 2 15403.53 17030.16 325.85 o 3 3 2 2633.00 2781.80 144.45 o 4 3 2 7916.48 8725.16 277.17 o 5 3 2 1246.30 1267.81 75.88 o 6 3 2 3706.72 3459.41 240.38 o 7 3 2 1310.65 1494.26 185.38 o 8 3 2 958.99 1067.14 167.43 o -8 4 2 1447.32 1340.19 199.25 o -7 4 2 3994.98 4025.54 254.17 o -6 4 2 3413.09 2686.34 171.69 o -5 4 2 632.94 770.22 71.89 o -4 4 2 4560.94 3754.48 187.67 o -3 4 2 11668.04 12552.20 282.54 o -2 4 2 6732.96 7122.44 196.89 o -1 4 2 7966.63 8067.64 222.89 o 0 4 2 11700.90 13118.53 461.74 o 1 4 2 6604.17 6754.71 177.72 o 2 4 2 7223.25 7519.31 177.48 o 3 4 2 14317.12 13358.53 575.60 o 4 4 2 4989.07 4270.76 164.81 o 5 4 2 434.45 545.98 61.12 o 6 4 2 3810.14 3219.02 216.40 o 7 4 2 4176.91 4826.12 348.58 o 8 4 2 1449.45 1331.57 195.23 o 9 4 2 2740.17 2093.18 356.05 o -8 5 2 1382.79 1510.83 213.50 o -7 5 2 1410.02 1537.16 160.19 o -6 5 2 1653.27 1610.93 116.93 o -5 5 2 5214.27 5162.83 176.73 o -4 5 2 9944.66 9478.48 298.69 o -3 5 2 565.65 501.92 47.89 o -2 5 2 2093.20 2043.97 80.29 o -1 5 2 9466.66 10065.15 180.42 o 0 5 2 23177.07 22719.78 344.61 o 1 5 2 7919.97 8278.51 196.29 o 2 5 2 1891.77 1985.22 86.93 o 3 5 2 600.00 513.27 45.07 o 4 5 2 9672.52 9515.10 298.88 o 5 5 2 4540.99 5054.05 223.36 o 6 5 2 1637.35 1895.50 128.54 o 7 5 2 1689.35 2070.30 238.77 o 8 5 2 1695.95 2001.18 252.67 o 9 5 2 52.62 -12.85 29.21 o -8 6 2 2389.70 2521.73 393.12 o -7 6 2 243.05 356.74 68.92 o -6 6 2 217.05 201.41 42.24 o -5 6 2 493.05 270.86 41.78 o -4 6 2 4211.54 4056.19 151.49 o -3 6 2 5816.84 4891.84 145.21 o -2 6 2 27241.41 27505.26 478.54 o -1 6 2 977.84 939.53 58.85 o 0 6 2 32542.49 36150.08 679.74 o 1 6 2 731.33 712.50 44.68 o 2 6 2 30423.23 28834.76 933.61 o 3 6 2 5571.86 4807.94 192.63 o 4 6 2 3557.10 3625.36 145.81 o 5 6 2 536.78 397.27 51.94 o 6 6 2 209.43 204.39 44.02 o 7 6 2 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