#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105879.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_2105879 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0624 _cell_length_b 11.5835 _cell_length_c 11.2892 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.9430 _cod_data_source_file xk5015cmpd_1_46.0_kbarsup7.hkl _cod_data_source_block cmpd_1_46.0_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDCC in P 21 21 21 - Second crystal 46 kbar - b/c swapped' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.68 _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+1/2, -y+1/2, -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 0 2 0 20918.70 19517.63 320.12 o 1 3 0 5776.48 5160.10 85.08 o 0 4 0 146.24 136.63 11.33 o 1 4 0 12986.85 13386.50 232.80 o 1 5 0 7855.43 8114.65 128.84 o 2 5 0 1252.13 1149.89 62.98 o 0 6 0 21286.53 19555.45 279.04 o 1 6 0 298.33 351.48 19.29 o 2 6 0 14819.66 14882.04 284.49 o 1 7 0 780.29 1020.30 29.54 o 2 7 0 1058.39 904.58 38.35 o 0 8 0 9952.89 10897.51 181.22 o 1 8 0 8732.21 8455.93 143.86 o 2 8 0 395.78 560.49 50.14 o 1 9 0 2324.12 2216.24 86.32 o 2 9 0 388.62 407.00 43.31 o 0 10 0 668.35 749.18 57.78 o 1 10 0 1910.48 1654.75 102.09 o 0 1 1 13476.73 12892.67 244.87 o -1 2 1 14539.85 14120.61 283.22 o 0 2 1 7002.54 6960.49 90.77 o 1 2 1 14266.32 13540.69 285.60 o -1 3 1 4433.51 4607.40 95.94 o 0 3 1 130.39 263.64 8.50 o 1 3 1 4437.25 4464.73 83.98 o -1 4 1 7427.05 8034.46 124.31 o 0 4 1 1518.37 1614.00 24.02 o 1 4 1 7225.59 8102.01 124.55 o 2 4 1 3858.76 4854.74 256.21 o -2 5 1 12428.33 13755.45 263.37 o -1 5 1 9611.95 9644.85 205.91 o 0 5 1 2.66 10.61 3.50 o 1 5 1 9595.34 9252.61 145.63 o 2 5 1 12389.50 13682.94 265.42 o -2 6 1 5804.10 5237.52 119.35 o -1 6 1 2480.55 2377.54 50.89 o 0 6 1 541.18 635.64 17.90 o 1 6 1 2487.44 2356.74 45.73 o 2 6 1 5682.57 5124.43 119.47 o -2 7 1 8314.66 8275.10 155.72 o -1 7 1 14852.33 14030.70 180.28 o 0 7 1 3766.64 3404.73 59.23 o 1 7 1 14533.51 14500.18 210.97 o 2 7 1 8373.11 7866.36 186.26 o -2 8 1 1471.16 1346.77 70.20 o -1 8 1 1826.89 1892.17 57.02 o 0 8 1 3318.30 3089.65 61.02 o 1 8 1 1858.77 1923.64 60.63 o 2 8 1 1460.82 1289.07 62.01 o -2 9 1 2167.85 2134.68 353.38 o -1 9 1 332.07 348.30 38.13 o 0 9 1 485.50 344.27 26.46 o 1 9 1 320.18 358.20 40.94 o 2 9 1 2082.15 2325.19 88.54 o -2 10 1 295.34 195.52 55.61 o -1 10 1 1101.64 1022.34 106.69 o 0 10 1 7501.51 6006.08 168.74 o 1 10 1 999.76 763.89 87.54 o 2 10 1 360.68 263.34 55.77 o -2 11 1 1975.13 2141.97 162.05 o -1 11 1 5195.23 4944.04 236.90 o 0 11 1 962.24 943.98 74.17 o 1 11 1 5229.29 4952.54 394.08 o 2 11 1 1963.30 2154.76 200.57 o 0 12 1 681.13 479.40 98.00 o 0 0 2 5629.79 6122.19 119.64 o -1 1 2 337.25 392.34 25.42 o 0 1 2 2663.29 2858.33 48.02 o 1 1 2 371.52 426.05 42.36 o -1 2 2 1129.69 1018.40 37.37 o 0 2 2 2570.11 2414.29 45.09 o 1 2 2 1202.09 1053.46 39.22 o -1 3 2 1047.49 1009.76 26.68 o 0 3 2 6082.14 5368.18 76.06 o 1 3 2 1012.85 997.35 34.00 o -2 4 2 9608.68 10630.47 465.09 o -1 4 2 12187.75 11960.60 177.66 o 0 4 2 11341.64 10233.62 115.49 o 1 4 2 11902.05 11754.67 177.71 o 2 4 2 9766.32 11109.06 322.86 o -2 5 2 8430.28 8562.36 170.94 o -1 5 2 431.50 627.55 22.82 o 0 5 2 854.06 1018.55 22.08 o 1 5 2 404.52 608.51 20.42 o 2 5 2 8435.41 8080.86 234.32 o -2 6 2 1925.08 1883.01 71.33 o -1 6 2 18211.79 16501.76 228.64 o 0 6 2 1293.89 1364.08 35.22 o 1 6 2 18166.67 16398.63 331.05 o 2 6 2 1963.99 1930.86 99.17 o -2 7 2 789.71 755.20 51.55 o -1 7 2 1120.25 1069.60 44.76 o 0 7 2 6624.92 7036.05 101.73 o 1 7 2 1176.99 1160.38 47.48 o 2 7 2 866.20 818.06 64.50 o -2 8 2 2263.78 2042.67 83.88 o -1 8 2 5632.46 5617.23 117.70 o 0 8 2 7684.34 7547.74 153.12 o 1 8 2 5554.72 5507.82 129.43 o 2 8 2 2194.93 1992.91 97.17 o -2 9 2 2624.86 2209.25 89.14 o -1 9 2 1023.81 1007.79 61.17 o 0 9 2 4901.64 4742.31 106.25 o 1 9 2 954.48 848.59 61.95 o 2 9 2 2622.20 2392.51 91.55 o -2 10 2 1689.55 1563.17 135.33 o -1 10 2 474.69 621.66 54.86 o 0 10 2 1013.54 1231.07 88.14 o 1 10 2 483.16 662.95 61.08 o 2 10 2 1669.99 1457.02 85.78 o -2 11 2 1726.76 1970.52 163.77 o -1 11 2 232.52 329.39 72.59 o 0 11 2 1620.84 1477.76 94.65 o 1 11 2 203.99 197.21 58.16 o 2 11 2 1680.80 1824.17 151.02 o -1 12 2 4964.82 5830.17 355.46 o 0 12 2 964.69 908.99 121.20 o 1 12 2 5040.83 5060.29 411.52 o 1 0 3 34540.91 39377.35 1238.70 o -1 1 3 2211.01 2297.60 73.81 o 0 1 3 9061.94 8627.29 122.39 o 1 1 3 2132.62 2239.39 83.53 o -1 2 3 9514.60 10127.38 171.97 o 0 2 3 383.20 469.74 14.81 o 1 2 3 9588.41 10307.50 192.29 o -2 3 3 2333.04 2553.52 103.61 o -1 3 3 3211.31 3373.20 72.15 o 0 3 3 93.53 152.30 8.83 o 1 3 3 3206.75 3413.72 79.59 o 2 3 3 2409.80 2618.60 174.82 o -2 4 3 2550.13 2397.14 90.29 o -1 4 3 9720.56 9094.85 145.14 o 0 4 3 14082.54 13338.37 177.26 o 1 4 3 9974.61 9489.67 161.82 o 2 4 3 2578.15 2497.15 116.06 o -2 5 3 4411.02 4964.30 133.79 o -1 5 3 418.65 421.70 28.88 o 0 5 3 9637.96 10047.06 155.54 o 1 5 3 485.30 478.04 28.30 o 2 5 3 4361.15 4957.99 138.08 o -2 6 3 1456.48 1466.13 61.09 o -1 6 3 35.72 45.82 12.80 o 0 6 3 502.69 529.41 27.24 o 1 6 3 37.78 42.76 10.28 o 2 6 3 1353.04 1286.96 60.25 o -2 7 3 9653.65 9996.44 240.53 o -1 7 3 266.79 305.15 28.37 o 0 7 3 5818.14 6728.50 121.92 o 1 7 3 263.10 279.51 24.87 o 2 7 3 9665.64 9683.29 242.72 o -2 8 3 1719.18 1984.51 105.51 o -1 8 3 3516.82 3060.92 81.21 o 0 8 3 7044.38 7834.41 142.66 o 1 8 3 3636.23 3090.88 90.19 o 2 8 3 1611.83 1745.37 85.47 o -2 9 3 300.17 353.48 42.36 o -1 9 3 268.40 262.05 36.47 o 0 9 3 61.88 52.97 16.81 o 1 9 3 286.33 291.79 38.24 o 2 9 3 328.92 455.47 46.78 o -2 10 3 651.04 708.55 63.88 o -1 10 3 4201.65 4406.85 137.56 o 0 10 3 2159.80 1699.94 57.22 o 1 10 3 4173.27 4225.58 143.42 o 2 10 3 642.66 632.85 61.12 o -2 11 3 1257.88 1159.04 101.31 o -1 11 3 130.41 121.32 51.47 o 0 11 3 7708.15 7710.38 175.31 o 1 11 3 151.96 77.00 52.86 o 2 11 3 1236.01 1123.91 101.34 o 0 0 4 9201.50 8812.13 135.32 o 1 0 4 11068.34 10983.67 195.66 o -1 1 4 4457.47 4183.82 104.07 o 0 1 4 103.96 93.48 6.01 o 1 1 4 4760.66 4085.77 131.67 o -2 2 4 1772.29 1986.58 126.24 o -1 2 4 11417.94 11662.11 193.98 o 0 2 4 14980.68 16297.62 214.24 o 1 2 4 11467.60 11606.27 193.32 o -2 3 4 2456.55 2362.37 92.18 o -1 3 4 18591.21 18308.06 367.57 o 0 3 4 4323.67 4557.89 78.50 o 1 3 4 18622.04 18587.24 294.19 o 2 3 4 2400.74 2421.35 156.97 o -2 4 4 3670.65 3276.63 114.07 o -1 4 4 2985.89 2742.91 62.69 o 0 4 4 3814.28 3994.44 105.28 o 1 4 4 3010.30 2748.06 61.56 o 2 4 4 3614.85 3328.35 134.85 o -2 5 4 2246.42 2219.14 78.17 o -1 5 4 4178.74 3971.64 85.19 o 0 5 4 1.75 56.20 12.71 o 1 5 4 4253.08 4150.99 77.02 o 2 5 4 2244.41 2205.95 82.11 o -2 6 4 1209.52 1261.80 60.86 o -1 6 4 3576.16 4027.08 97.03 o 0 6 4 8333.09 8620.33 145.47 o 1 6 4 3652.27 3999.30 85.67 o 2 6 4 1331.80 1511.11 65.01 o -2 7 4 3777.44 4112.81 127.91 o -1 7 4 1579.40 1530.39 54.29 o 0 7 4 1344.79 1410.37 46.40 o 1 7 4 1645.35 1594.04 99.90 o 2 7 4 3684.24 3754.84 150.17 o -2 8 4 1672.35 1728.28 86.78 o -1 8 4 2532.53 2534.51 75.12 o 0 8 4 2903.27 3386.29 78.17 o 1 8 4 2616.81 2559.46 83.10 o 2 8 4 1767.65 1639.04 71.86 o -2 9 4 2709.49 2406.04 96.50 o -1 9 4 5804.31 6119.37 152.66 o 0 9 4 414.15 327.92 30.33 o 1 9 4 5850.83 6098.91 153.87 o 2 9 4 2736.26 2457.15 96.64 o -2 10 4 3695.14 3743.79 132.32 o -1 10 4 3100.14 3335.39 118.94 o 0 10 4 201.26 198.09 27.21 o 1 10 4 3119.90 2936.97 123.40 o 2 10 4 3678.61 3804.36 138.07 o -2 11 4 4728.05 4867.20 295.66 o -1 11 4 1712.31 1787.01 109.66 o 0 11 4 564.31 365.61 39.64 o 1 11 4 1708.49 1686.42 122.27 o 2 11 4 4754.51 4405.02 350.47 o 1 0 5 1837.57 1767.65 38.71 o -2 1 5 194.89 597.14 89.69 o -1 1 5 6617.26 6156.79 119.30 o 0 1 5 134.41 181.89 8.36 o 1 1 5 6842.19 6387.42 127.10 o -2 2 5 3650.50 3669.79 183.33 o -1 2 5 1535.96 1734.96 48.33 o 0 2 5 14711.02 13015.32 198.03 o 1 2 5 1589.00 1721.07 40.99 o 2 2 5 3716.58 3804.98 234.62 o -2 3 5 3646.32 3663.12 126.47 o -1 3 5 168.56 237.78 21.64 o 0 3 5 354.89 402.22 20.09 o 1 3 5 189.42 240.99 24.24 o 2 3 5 3709.53 4068.25 219.67 o -2 4 5 1927.58 1882.06 80.43 o -1 4 5 7863.54 7953.18 161.41 o 0 4 5 41078.13 40186.78 519.69 o 1 4 5 7799.19 7966.47 125.92 o 2 4 5 1724.31 1786.97 91.21 o -2 5 5 311.22 345.91 41.50 o -1 5 5 8797.94 9510.02 165.86 o 0 5 5 146.86 97.27 13.37 o 1 5 5 8636.17 9343.96 181.91 o 2 5 5 296.90 279.44 32.54 o -2 6 5 630.26 663.82 55.44 o -1 6 5 1888.34 1766.00 58.55 o 0 6 5 1004.81 1085.85 38.90 o 1 6 5 1894.53 1804.50 55.13 o 2 6 5 607.31 572.15 50.19 o -2 7 5 344.35 265.77 37.85 o -1 7 5 4260.95 4506.28 106.22 o 0 7 5 762.12 1013.00 42.52 o 1 7 5 4289.50 4728.74 120.01 o 2 7 5 315.30 218.90 31.71 o -3 8 5 605.46 764.48 110.87 o -2 8 5 6466.23 5579.68 375.38 o -1 8 5 5942.01 6744.36 143.56 o 0 8 5 2118.43 2274.57 66.02 o 1 8 5 5907.11 6407.69 173.71 o 2 8 5 6589.11 6302.98 164.36 o 3 8 5 639.59 551.87 129.97 o -3 9 5 402.68 429.37 98.83 o -2 9 5 3340.24 3340.72 119.00 o -1 9 5 207.29 217.72 32.04 o 0 9 5 152.19 206.53 25.12 o 1 9 5 200.66 180.80 31.40 o 2 9 5 3325.60 3258.42 166.29 o 3 9 5 425.24 276.56 98.00 o -2 10 5 4982.21 5260.78 357.07 o -1 10 5 422.47 530.13 60.56 o 0 10 5 4824.31 5290.55 118.50 o 1 10 5 412.23 416.57 56.10 o 2 10 5 4882.29 5924.20 272.11 o 0 11 5 43.64 7.06 58.55 o 0 0 6 4251.44 4890.22 107.23 o 1 0 6 364.27 268.98 29.37 o -2 1 6 4352.14 4914.12 225.07 o -1 1 6 1372.38 1347.95 48.74 o 0 1 6 1.87 21.87 11.48 o 1 1 6 1312.52 1265.52 51.91 o -2 2 6 1448.69 1727.58 83.71 o -1 2 6 6105.73 5633.29 116.54 o 0 2 6 1859.36 1808.46 45.02 o 1 2 6 6275.12 5853.88 114.63 o 2 2 6 1488.36 1750.30 151.15 o -2 3 6 5627.88 5360.91 170.59 o -1 3 6 6785.87 6678.33 194.11 o 0 3 6 17218.89 16689.23 235.03 o 1 3 6 6634.48 6508.24 119.81 o 2 3 6 5711.80 5832.67 296.91 o -2 4 6 725.48 658.71 54.59 o -1 4 6 1179.01 1184.50 64.35 o 0 4 6 1253.47 1268.21 46.01 o 1 4 6 1160.97 1185.97 41.57 o 2 4 6 714.87 696.62 74.54 o -2 5 6 1655.95 1662.53 94.22 o -1 5 6 3444.54 3426.31 116.10 o 0 5 6 331.13 425.70 28.20 o 1 5 6 3411.81 3398.32 96.97 o 2 5 6 1627.69 1569.97 72.59 o -2 6 6 84.68 42.18 20.19 o -1 6 6 2431.97 2426.41 69.56 o 0 6 6 13876.04 14136.70 217.20 o 1 6 6 2203.34 2048.95 81.43 o 2 6 6 91.44 96.99 23.78 o -3 7 6 3975.96 4815.29 255.80 o -2 7 6 2814.35 2324.33 237.58 o -1 7 6 1392.56 1281.24 58.44 o 0 7 6 463.88 451.04 33.28 o 1 7 6 1388.53 1209.69 64.67 o 2 7 6 2881.52 2849.51 108.30 o 3 7 6 4103.49 4504.27 317.67 o -3 8 6 2200.27 2714.93 194.34 o -2 8 6 415.49 305.88 41.18 o -1 8 6 1285.95 1354.59 66.98 o 0 8 6 1124.36 1014.78 50.98 o 1 8 6 1215.17 1277.05 71.27 o 2 8 6 449.90 323.65 42.00 o 3 8 6 2215.31 2294.28 230.05 o -2 9 6 5348.91 5604.09 171.78 o -1 9 6 2144.62 2699.56 94.30 o 0 9 6 2970.97 3393.27 89.00 o 1 9 6 2143.42 2701.05 102.02 o 2 9 6 5366.82 5789.71 179.08 o -1 10 6 461.74 540.51 92.43 o 0 10 6 2.72 -1.50 31.05 o 1 10 6 463.02 503.50 134.54 o 1 0 7 3914.13 4321.97 199.32 o -2 1 7 15953.47 17502.98 619.98 o -1 1 7 324.72 327.36 41.06 o 0 1 7 300.35 463.28 32.80 o 1 1 7 302.39 201.54 25.51 o -2 2 7 2679.72 2653.92 113.69 o -1 2 7 11827.39 11360.13 311.82 o 0 2 7 44.31 17.63 8.57 o 1 2 7 11872.56 11629.90 275.02 o 2 2 7 2674.57 2824.56 211.78 o -2 3 7 1452.54 1813.50 91.66 o -1 3 7 148.95 184.57 23.16 o 0 3 7 25.42 15.79 9.08 o 1 3 7 154.69 139.31 17.12 o 2 3 7 1443.55 1975.44 114.40 o -2 4 7 511.16 498.04 63.53 o -1 4 7 13206.43 12391.70 255.14 o 0 4 7 235.19 339.65 26.37 o 1 4 7 13058.87 12032.02 223.84 o 2 4 7 497.69 439.40 57.16 o -2 5 7 993.08 1016.73 70.51 o -1 5 7 371.83 394.26 33.32 o 0 5 7 2844.68 2772.90 68.67 o 1 5 7 336.11 356.72 30.92 o 2 5 7 890.81 926.26 80.68 o -2 6 7 4125.12 3698.26 142.87 o -1 6 7 17.74 2.44 15.10 o 0 6 7 15.47 12.37 10.95 o 1 6 7 16.82 19.44 14.38 o 2 6 7 4141.56 4198.04 125.13 o -3 7 7 1099.81 1102.50 134.54 o -2 7 7 3404.62 3307.59 133.22 o -1 7 7 432.98 334.86 36.33 o 0 7 7 1670.91 1742.75 70.83 o 1 7 7 463.48 356.76 39.99 o 2 7 7 3415.70 3331.38 152.90 o 3 7 7 1071.06 1225.83 184.79 o -3 8 7 521.90 472.98 105.89 o -2 8 7 1627.64 1751.64 90.95 o -1 8 7 5161.95 5337.51 206.01 o 0 8 7 1630.57 1608.26 62.96 o 1 8 7 5180.73 5483.89 151.35 o 2 8 7 1679.02 1688.37 108.71 o 3 8 7 558.01 394.91 116.69 o -1 9 7 92.18 168.02 37.25 o 0 9 7 85.60 108.63 27.90 o 1 9 7 76.57 157.46 38.34 o -2 2 8 2296.26 2527.47 116.92 o -1 2 8 574.30 608.67 59.63 o 0 2 8 218.80 258.24 30.92 o 1 2 8 509.72 455.66 96.73 o -2 3 8 9115.77 8593.09 267.75 o -1 3 8 1600.48 1585.49 88.56 o 0 3 8 3642.96 2954.00 92.28 o 1 3 8 1632.63 1479.54 55.09 o 2 3 8 9151.62 8625.25 453.87 o -2 4 8 206.71 274.65 57.10 o -1 4 8 2301.45 2569.49 75.41 o 0 4 8 2318.88 2118.72 60.94 o 1 4 8 2417.21 2411.32 76.41 o 2 4 8 184.27 271.00 41.05 o -2 5 8 2801.05 2708.47 169.22 o -1 5 8 248.60 189.90 38.29 o 0 5 8 2317.88 1693.73 54.29 o 1 5 8 227.68 133.95 21.46 o 2 5 8 2805.36 2731.76 147.94 o -2 6 8 583.83 677.92 85.54 o -1 6 8 4616.21 4966.82 123.97 o 0 6 8 2041.48 2330.59 67.61 o 1 6 8 4787.02 5240.50 129.83 o 2 6 8 523.25 611.52 64.31 o -2 7 8 688.83 739.23 71.18 o -1 7 8 567.48 644.29 52.99 o 0 7 8 5304.31 5133.91 112.75 o 1 7 8 562.50 589.90 50.46 o 2 7 8 689.95 784.46 67.54 o -2 8 8 501.69 335.53 94.26 o -1 8 8 351.80 370.74 56.54 o 0 8 8 2390.25 2560.56 81.93 o 1 8 8 402.94 440.25 49.27 o 2 8 8 549.15 634.09 132.05 o -2 3 9 422.53 476.78 73.11 o -1 3 9 877.82 939.25 84.71 o 0 3 9 884.51 1020.07 62.92 o 1 3 9 867.69 784.87 67.04 o 2 3 9 358.69 417.40 75.35 o -2 4 9 2453.02 2259.57 128.89 o -1 4 9 2755.61 2675.45 134.88 o 0 4 9 6632.94 6139.33 195.92 o 1 4 9 2784.96 2678.39 123.03 o 2 4 9 2520.00 2267.62 149.53 o -2 5 9 1686.89 1724.76 128.52 o -1 5 9 1866.82 2284.69 156.34 o 0 5 9 1.29 4.37 20.66 o 1 5 9 1992.60 2365.81 102.22 o 2 5 9 1679.80 1689.93 130.51 o -2 6 9 1715.82 1398.05 137.45 o -1 6 9 4313.48 4030.86 155.88 o 0 6 9 1682.60 1674.06 70.89 o 1 6 9 4342.97 4143.86 145.18 o 2 6 9 1756.59 1650.58 158.21 o -1 7 9 2845.01 2800.88 161.08 o 0 7 9 112.94 85.33 25.21 o 1 7 9 2925.82 2651.53 137.31 o 2 7 9 2120.66 1986.78 165.14 o 0 8 9 2214.30 2472.87 251.23 o -2 4 10 1245.12 1212.19 178.35 o -1 4 10 927.78 995.01 100.27 o 0 4 10 31.94 63.95 57.31 o -2 5 10 1613.75 1382.12 130.72 o -1 5 10 1882.46 1799.66 130.64 o 0 5 10 246.86 308.61 49.09 o 1 5 10 1877.10 1878.26 155.91 o 2 5 10 1638.69 1750.90 220.08 o -1 6 10 612.05 423.98 71.77 o 0 6 10 2797.50 3156.90 191.85 o 1 6 10 614.65 398.18 91.36 o