#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105902.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_2105902 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9201 _cell_length_b 11.1154 _cell_length_c 11.8472 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7054 _cod_data_source_file xk5015cmpd_3_81.9_kbarsup30.hkl _cod_data_source_block cmpd_3_81.9_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDBR11 in P2(1)2(1)2(1) 81.9 kbar I19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.14 _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 13279.69 14398.43 384.77 o 4 0 0 1092.86 1016.40 59.21 o 6 0 0 3815.83 3041.48 188.64 o 1 1 0 1128.09 1186.64 33.51 o 2 1 0 844.07 784.82 25.92 o 3 1 0 1683.57 1851.70 50.57 o 4 1 0 17125.33 17972.28 217.97 o 5 1 0 1287.15 1353.89 63.92 o 6 1 0 2226.81 2077.08 126.07 o 7 1 0 5458.30 5727.43 503.83 o 0 2 0 182.46 205.32 13.40 o 3 2 0 9768.27 10127.54 273.27 o 4 2 0 8588.88 8746.61 142.62 o 5 2 0 3311.46 3733.39 118.04 o 6 2 0 4455.01 4457.33 239.66 o 7 2 0 2101.74 1996.06 216.01 o 8 2 0 3070.32 2551.78 320.75 o 2 3 0 5977.88 5499.47 86.18 o 3 3 0 4859.42 4900.47 123.84 o 4 3 0 2921.06 3243.92 104.60 o 5 3 0 6.07 9.48 4.92 o 6 3 0 673.71 447.99 62.73 o 7 3 0 4.38 15.89 14.69 o 8 3 0 9876.47 11110.89 574.48 o 0 4 0 6570.19 5979.46 105.75 o 1 4 0 17026.56 17334.81 220.24 o 2 4 0 10096.29 10163.00 152.11 o 3 4 0 17082.67 17752.74 329.46 o 4 4 0 18499.82 16848.45 275.39 o 5 4 0 2980.49 3371.96 137.24 o 6 4 0 27.06 56.99 22.50 o 7 4 0 102.24 213.11 60.47 o 8 4 0 1119.37 942.36 168.46 o 9 4 0 2152.13 2674.54 396.77 o 1 5 0 5.80 6.91 2.79 o 2 5 0 27055.63 27583.20 628.93 o 3 5 0 4880.88 4879.85 131.62 o 4 5 0 45.68 26.22 9.66 o 5 5 0 2589.78 2888.86 133.18 o 6 5 0 510.79 444.49 62.37 o 7 5 0 3032.71 3535.13 253.00 o 8 5 0 1449.22 1216.69 193.68 o 9 5 0 992.16 895.05 237.83 o 0 6 0 23858.17 22967.01 664.87 o 1 6 0 930.02 777.97 36.42 o 2 6 0 11177.74 11094.99 258.72 o 3 6 0 1150.25 1291.74 65.15 o 4 6 0 1927.29 1875.94 103.00 o 5 6 0 2983.61 2555.88 131.44 o 6 6 0 82.55 111.65 29.92 o 7 6 0 1437.66 1995.68 194.87 o 8 6 0 111.76 10.55 20.02 o 9 6 0 2811.18 4600.51 784.56 o 1 7 0 8152.35 7683.48 137.31 o 2 7 0 16054.38 16607.84 224.35 o 3 7 0 3164.16 2841.42 114.86 o 4 7 0 928.74 960.38 77.69 o 5 7 0 640.21 554.40 63.67 o 6 7 0 17.31 0.64 7.70 o 7 7 0 216.00 237.93 70.73 o 8 7 0 231.09 232.35 103.60 o 0 8 0 4246.03 4873.61 150.22 o 1 8 0 735.19 832.04 48.05 o 2 8 0 223.51 186.42 25.72 o 3 8 0 2847.93 2659.98 119.37 o 4 8 0 597.95 664.33 67.96 o 5 8 0 575.42 487.41 62.74 o 6 8 0 21934.36 22657.07 584.85 o 7 8 0 180.60 276.87 81.16 o 8 8 0 1622.84 1495.72 378.09 o 1 9 0 6187.00 5906.42 151.27 o 2 9 0 6193.82 5450.50 148.68 o 3 9 0 2468.38 2421.97 128.63 o 4 9 0 3.08 0.11 4.88 o 5 9 0 577.48 633.83 74.36 o 6 9 0 1319.23 1033.26 111.08 o 7 9 0 9.55 -5.25 14.79 o 0 10 0 4038.14 4101.32 212.09 o 1 10 0 5354.52 5115.38 150.62 o 2 10 0 910.17 959.68 67.07 o 3 10 0 767.74 822.48 79.00 o 4 10 0 961.07 927.44 88.42 o 5 10 0 5433.97 6375.19 248.23 o 6 10 0 1463.56 1446.16 160.87 o 7 10 0 2543.48 2391.16 308.58 o 1 11 0 293.63 315.15 41.32 o 2 11 0 7809.87 7702.99 232.62 o 3 11 0 2557.88 2267.30 135.44 o 4 11 0 488.44 477.28 66.09 o 5 11 0 196.34 275.54 75.87 o 6 11 0 45.15 23.42 32.60 o 7 11 0 2122.75 2074.53 524.80 o 0 12 0 868.44 703.29 112.70 o 1 12 0 335.27 280.87 49.95 o 2 12 0 8639.41 8720.51 343.15 o 3 12 0 2318.42 1687.82 132.81 o 4 12 0 4651.79 4962.26 286.62 o 5 12 0 693.85 525.14 109.70 o 6 12 0 2428.03 2377.71 339.49 o 1 13 0 3971.54 4004.38 216.62 o 2 13 0 493.01 480.08 113.42 o 3 13 0 463.58 291.78 77.65 o 4 13 0 2940.13 2511.20 234.23 o 5 13 0 634.89 612.00 168.66 o 0 14 0 1949.35 3038.21 384.72 o 1 14 0 2002.00 1921.97 309.71 o 2 14 0 94.19 182.48 93.03 o 3 14 0 18.33 19.72 29.27 o 4 14 0 964.46 925.45 223.81 o 1 15 0 40.79 7.27 48.54 o 2 15 0 319.10 248.07 155.61 o 2 0 1 769.83 754.29 40.27 o 3 0 1 4641.53 5620.20 160.58 o 4 0 1 6112.42 5658.67 182.87 o 5 0 1 4512.51 3845.66 121.83 o 6 0 1 7140.90 8546.94 326.35 o 7 0 1 1264.96 1061.42 150.81 o -7 1 1 9794.35 9348.75 669.64 o -6 1 1 1675.80 1866.26 134.34 o -5 1 1 18248.71 18590.70 282.50 o -4 1 1 16870.01 17820.12 366.74 o -3 1 1 406.33 347.90 26.69 o -2 1 1 2589.68 3254.89 123.65 o 1 1 1 14728.79 10753.36 355.91 o 2 1 1 2399.03 2898.22 180.65 o 3 1 1 700.47 593.99 32.62 o 4 1 1 16736.69 15857.36 586.09 o 5 1 1 21419.27 20732.66 727.90 o 6 1 1 1673.55 1797.91 148.15 o 7 1 1 8774.96 9692.17 551.05 o -8 2 1 101.77 135.95 104.22 o -7 2 1 2575.65 2700.60 247.97 o -6 2 1 299.17 338.06 66.23 o -5 2 1 3186.58 2927.70 111.31 o -4 2 1 8510.20 8676.20 249.32 o -3 2 1 11838.92 12296.21 264.53 o -2 2 1 1199.74 1299.88 47.73 o -1 2 1 4711.62 5561.15 120.16 o 0 2 1 17269.49 14046.55 414.16 o 1 2 1 3890.61 4249.98 103.67 o 2 2 1 1468.03 1666.61 72.62 o 3 2 1 13519.84 13668.39 259.60 o 4 2 1 9192.85 9567.03 252.01 o 5 2 1 3010.89 2680.30 105.67 o 6 2 1 163.40 147.19 50.01 o 7 2 1 2325.11 2556.42 245.47 o 8 2 1 171.31 241.50 105.38 o -8 3 1 491.85 389.37 127.50 o -7 3 1 1373.74 2118.86 224.47 o -6 3 1 3943.86 4294.59 213.68 o -5 3 1 4796.46 4887.00 151.09 o -4 3 1 2286.91 2136.25 75.10 o -3 3 1 25507.24 25524.90 471.82 o -2 3 1 14191.97 14915.63 209.49 o 0 3 1 4672.91 4667.27 91.47 o 2 3 1 13330.32 13819.70 252.22 o 3 3 1 25905.52 25161.56 1298.67 o 4 3 1 1983.54 1960.03 76.31 o 5 3 1 4922.89 4972.98 175.08 o 6 3 1 4012.70 4307.24 217.32 o 7 3 1 1262.57 2026.32 219.73 o 8 3 1 490.28 485.38 124.61 o -9 4 1 1134.21 1532.92 476.70 o -8 4 1 1776.39 2493.65 288.24 o -7 4 1 3412.54 3753.87 300.46 o -6 4 1 3009.71 3334.83 193.66 o -5 4 1 2563.77 2588.13 128.17 o -4 4 1 7953.89 7832.23 203.89 o -3 4 1 744.57 756.89 42.12 o -2 4 1 9835.91 9411.14 175.79 o -1 4 1 14803.62 14686.14 271.22 o 0 4 1 8185.06 8691.42 128.18 o 1 4 1 14244.86 13632.67 183.66 o 2 4 1 10870.04 10786.15 267.71 o 3 4 1 700.62 629.43 36.87 o 4 4 1 8891.97 8308.97 240.85 o 5 4 1 2507.22 2525.74 128.92 o 6 4 1 3272.01 3201.96 177.69 o 7 4 1 4007.92 4654.25 334.33 o 8 4 1 1409.76 1861.05 246.04 o 9 4 1 1350.02 1689.49 332.28 o -9 5 1 1880.02 2954.25 717.14 o -8 5 1 1632.96 1872.51 294.29 o -7 5 1 1889.50 2078.69 226.14 o -6 5 1 1148.18 1157.70 108.32 o -5 5 1 10619.52 10168.78 249.98 o -4 5 1 7557.93 6512.92 201.16 o -3 5 1 17517.32 17525.49 247.51 o -2 5 1 107.55 103.33 13.63 o -1 5 1 769.65 726.59 37.24 o 0 5 1 1848.37 1895.04 65.66 o 1 5 1 916.29 830.18 44.85 o 2 5 1 236.75 209.27 18.31 o 3 5 1 17950.82 17476.80 244.46 o 4 5 1 7463.18 6984.78 191.26 o 5 5 1 9527.92 9265.62 274.37 o 6 5 1 1052.81 939.19 89.68 o 7 5 1 2555.00 2470.70 244.68 o 8 5 1 1572.34 1989.90 250.97 o 9 5 1 1957.30 2162.43 385.59 o -9 6 1 1663.03 2003.19 583.68 o -8 6 1 123.71 152.57 83.56 o -7 6 1 2672.04 2634.42 255.93 o -6 6 1 7007.00 7452.45 263.91 o -5 6 1 2557.30 2777.48 136.44 o -4 6 1 866.12 710.43 63.17 o -3 6 1 14920.95 14919.92 313.73 o -2 6 1 4955.37 4459.62 103.73 o -1 6 1 2051.05 1926.74 59.61 o 0 6 1 908.95 879.71 40.48 o 1 6 1 1787.98 1719.21 55.84 o 2 6 1 4992.10 4185.17 157.44 o 3 6 1 16756.35 16512.83 242.76 o 4 6 1 934.00 784.58 67.38 o 5 6 1 2490.98 2627.65 145.26 o 6 6 1 6837.32 7170.02 268.05 o 7 6 1 3277.09 2995.17 276.12 o 8 6 1 149.60 137.25 79.94 o 9 6 1 1429.90 1581.30 445.74 o -8 7 1 2167.96 2475.24 331.96 o -7 7 1 3895.52 3901.12 384.43 o -6 7 1 902.61 801.44 89.16 o -5 7 1 2571.47 2063.08 122.61 o -4 7 1 2064.79 2225.61 117.73 o -3 7 1 278.53 239.31 33.28 o -2 7 1 14039.05 13569.86 261.80 o -1 7 1 15172.92 15239.18 184.96 o 0 7 1 230.81 264.92 24.20 o 1 7 1 17441.82 17160.27 224.47 o 2 7 1 13078.28 13320.91 190.85 o 3 7 1 625.42 531.66 49.67 o 4 7 1 1487.72 1631.87 102.20 o 5 7 1 2452.52 2025.52 133.03 o 6 7 1 942.92 972.61 100.89 o 7 7 1 4180.32 4241.88 336.22 o 8 7 1 1639.33 2164.02 322.39 o -8 8 1 1408.45 1349.50 350.48 o -7 8 1 337.30 502.71 121.67 o -6 8 1 26.05 8.36 15.96 o -5 8 1 10268.81 10307.90 286.69 o -4 8 1 534.27 477.19 57.18 o -3 8 1 5822.21 5697.93 173.37 o -2 8 1 5494.25 5283.11 144.36 o -1 8 1 264.23 269.99 29.59 o 0 8 1 125.27 124.60 18.23 o 1 8 1 385.69 354.42 30.62 o 2 8 1 5684.17 5539.68 147.30 o 3 8 1 6871.93 6840.95 190.36 o 4 8 1 581.06 512.09 60.04 o 5 8 1 9695.88 9613.19 311.96 o 6 8 1 14.61 -2.84 4.90 o 7 8 1 328.07 533.25 116.19 o 8 8 1 1298.76 1455.49 377.93 o -7 9 1 521.30 403.02 107.88 o -6 9 1 2833.86 3238.46 231.58 o -5 9 1 1562.29 1711.22 129.88 o -4 9 1 1023.57 1103.09 90.90 o -3 9 1 330.05 405.72 52.09 o -2 9 1 5879.68 5244.19 153.72 o -1 9 1 16615.33 17363.48 257.58 o 0 9 1 2804.78 2879.57 96.01 o 1 9 1 15770.48 16006.11 437.82 o 2 9 1 6346.32 5918.64 163.54 o 3 9 1 414.16 477.34 53.46 o 4 9 1 1548.31 1499.97 108.02 o 5 9 1 1791.78 1968.11 142.39 o 6 9 1 2770.38 3501.28 222.52 o 7 9 1 466.71 416.88 107.81 o -7 10 1 2584.99 2474.74 344.93 o -6 10 1 3472.16 3367.79 272.68 o -5 10 1 37.27 4.09 17.38 o -4 10 1 2126.61 2107.82 140.62 o -3 10 1 3263.42 2946.89 158.25 o -2 10 1 2033.67 2013.97 107.00 o -1 10 1 467.21 380.76 43.43 o 0 10 1 44.07 16.49 7.76 o 1 10 1 532.35 453.89 49.58 o 2 10 1 1867.13 1846.44 97.92 o 3 10 1 3052.25 2878.98 149.30 o 4 10 1 2313.75 2176.15 135.25 o 5 10 1 34.24 11.12 12.31 o 6 10 1 3693.76 3823.32 299.20 o 7 10 1 2115.07 2840.52 350.02 o -7 11 1 2399.62 2113.20 476.63 o -6 11 1 1042.59 976.48 149.81 o -5 11 1 2522.91 2541.21 230.89 o -4 11 1 868.15 875.16 102.35 o -3 11 1 5883.11 6428.85 245.98 o -2 11 1 1397.88 1107.71 92.46 o -1 11 1 3811.56 3635.51 158.53 o 0 11 1 2516.97 2755.70 159.95 o 1 11 1 3786.92 3454.34 146.66 o 2 11 1 1407.22 1268.46 100.33 o 3 11 1 5412.71 5990.16 242.98 o 4 11 1 932.52 1079.62 116.90 o 5 11 1 2567.76 2816.60 247.94 o 6 11 1 1026.69 1090.44 166.17 o 7 11 1 1494.07 2243.71 607.63 o -6 12 1 1960.02 1045.96 808.12 o -5 12 1 478.83 566.08 111.55 o -4 12 1 471.61 480.97 98.29 o -3 12 1 173.54 228.57 59.06 o -2 12 1 1427.43 1280.83 122.76 o -1 12 1 835.79 901.58 97.04 o 0 12 1 2627.15 2424.55 173.31 o 1 12 1 803.22 931.02 99.32 o 2 12 1 1267.66 1271.25 105.90 o 3 12 1 162.86 229.61 54.18 o 4 12 1 479.83 501.50 92.24 o 5 12 1 471.76 588.24 118.77 o 6 12 1 1541.95 489.39 567.54 o -5 13 1 2583.33 2599.51 340.99 o -4 13 1 492.01 430.60 95.22 o -3 13 1 3408.96 3066.64 251.39 o -2 13 1 2298.45 2284.73 258.59 o -1 13 1 2481.84 2336.00 236.32 o 0 13 1 941.45 945.76 115.25 o 1 13 1 3647.79 4036.01 240.40 o 2 13 1 2139.93 2211.86 311.65 o 3 13 1 3020.44 2929.52 225.76 o 4 13 1 690.10 656.81 125.34 o 5 13 1 2456.52 2491.90 354.46 o -4 14 1 518.36 457.24 207.69 o -3 14 1 2845.98 2279.58 311.23 o -2 14 1 263.98 280.49 111.84 o -1 14 1 2074.68 2324.52 334.57 o 0 14 1 3523.24 2996.57 292.75 o 1 14 1 2425.02 2821.88 381.39 o 2 14 1 324.37 403.65 141.13 o 3 14 1 2297.69 2076.66 312.67 o 4 14 1 504.05 548.43 180.14 o -2 15 1 46.30 124.42 106.23 o -1 15 1 1834.21 2187.55 339.59 o 0 15 1 787.19 797.13 149.62 o 1 15 1 1942.30 2369.38 368.57 o 2 15 1 6.78 58.13 78.86 o 3 0 2 16654.30 20102.50 893.11 o 4 0 2 1721.90 1489.78 99.77 o 5 0 2 498.55 559.62 58.46 o 6 0 2 169.24 404.49 72.97 o 7 0 2 1488.23 1779.95 337.84 o -7 1 2 2229.01 2612.30 423.96 o -6 1 2 1212.73 1338.90 151.45 o -5 1 2 9204.72 10425.25 306.13 o -4 1 2 2685.37 2715.40 131.54 o -3 1 2 2865.88 3089.77 274.24 o 2 1 2 1035.44 1189.88 170.82 o 3 1 2 2963.83 3292.13 150.69 o 4 1 2 3692.63 3087.05 185.37 o 5 1 2 8717.54 9385.23 263.81 o 6 1 2 932.70 1037.23 114.88 o 7 1 2 2710.44 4315.75 418.89 o -8 2 2 5485.25 6562.77 824.32 o -7 2 2 529.26 971.94 205.64 o -6 2 2 11519.19 13166.89 1128.64 o -5 2 2 3169.97 3445.77 144.97 o -4 2 2 15560.06 15640.53 357.78 o -3 2 2 8222.25 8361.75 324.11 o 2 2 2 20093.02 21340.44 744.60 o 3 2 2 8553.28 9126.16 299.09 o 4 2 2 16716.59 18294.88 401.44 o 5 2 2 3213.42 3624.17 150.92 o 6 2 2 11495.46 13997.21 726.97 o 7 2 2 651.14 1091.16 215.44 o 8 2 2 4431.57 6835.14 899.72 o -8 3 2 2518.35 4034.80 723.44 o -7 3 2 700.96 1227.63 231.79 o -6 3 2 3820.95 4116.73 241.16 o -5 3 2 1637.09 1705.67 103.05 o -4 3 2 7457.82 7590.62 443.49 o -3 3 2 2872.80 2833.56 267.96 o -2 3 2 12689.99 13936.68 351.32 o 1 3 2 8446.40 11613.10 429.52 o 2 3 2 11702.14 13902.83 313.93 o 3 3 2 2894.57 3054.77 157.11 o 4 3 2 6714.05 7753.48 245.06 o 5 3 2 1450.40 1407.58 96.90 o 6 3 2 3307.50 3208.66 218.17 o 7 3 2 887.05 1295.17 185.45 o 8 3 2 2748.92 4051.83 533.93 o -8 4 2 1308.11 2207.66 406.81 o -7 4 2 3793.50 3508.45 665.62 o -6 4 2 2667.03 2343.26 185.42 o -5 4 2 391.99 494.49 66.31 o -4 4 2 3571.32 2643.02 211.51 o -3 4 2 11384.21 11461.03 388.56 o -2 4 2 6923.94 7073.94 197.70 o -1 4 2 10028.27 10760.03 370.93 o 0 4 2 11644.25 12473.88 598.48 o 1 4 2 8473.47 9282.12 327.48 o 2 4 2 7432.80 8152.56 214.07 o 3 4 2 14092.67 13687.35 277.68 o 4 4 2 3938.17 3341.11 198.94 o 5 4 2 319.02 417.40 64.53 o 6 4 2 3011.76 2561.15 213.50 o 7 4 2 3956.55 4460.19 354.16 o 8 4 2 1299.12 1936.09 359.42 o 9 4 2 2553.12 6545.87 1307.07 o -8 5 2 693.59 1272.13 402.63 o -7 5 2 906.37 971.46 154.05 o -6 5 2 1785.48 1735.97 162.24 o -5 5 2 5621.57 5649.85 235.00 o -4 5 2 15943.15 15442.56 358.25 o -3 5 2 415.25 385.72 50.98 o -2 5 2 3357.55 3369.34 145.68 o -1 5 2 8364.93 8657.11 228.10 o 0 5 2 21400.02 21733.84 449.91 o 1 5 2 7201.58 8104.25 193.73 o 2 5 2 3249.97 3336.07 144.32 o 3 5 2 429.76 386.78 48.50 o 4 5 2 15116.44 14533.99 405.64 o 5 5 2 4885.69 5114.83 240.63 o 6 5 2 2152.02 2075.16 165.20 o 7 5 2 1217.35 1322.52 183.74 o 8 5 2 754.89 770.88 309.68 o 9 5 2 153.30 249.72 261.59 o -8 6 2 2913.17 3860.41 645.81 o -7 6 2 419.97 572.04 118.63 o -6 6 2 728.65 710.67 94.60 o -5 6 2 1005.85 788.20 90.21 o -4 6 2 3404.65 3067.59 151.38 o -3 6 2 8686.37 7317.62 251.26 o -2 6 2 26855.27 24473.40 405.43 o -1 6 2 911.54 878.45 67.63 o 0 6 2 29706.65 30994.82 729.05 o 1 6 2 621.26 620.89 56.40 o 2 6 2 30324.63 28567.14 734.60 o 3 6 2 8302.85 7464.13 284.99 o 4 6 2 2757.08 2719.76 149.73 o 5 6 2 1035.22 876.46 92.47 o 6 6 2 724.43 668.32 99.60 o 7 6 2 365.21 506.52 113.22 o 8 6 2 3194.05 4125.83 463.14 o -8 7 2 990.85 980.39 299.58 o -7 7 2 3250.61 3245.59 341.66 o -6 7 2 4154.44 4404.98 244.91 o -5 7 2 3834.36 3823.38 191.99 o -4 7 2 1941.08 1792.83 120.77 o -3 7 2 994.08 939.24 74.19 o -2 7 2 5145.71 4555.79 127.18 o -1 7 2 15999.23 15354.66 308.19 o 0 7 2 2963.64 2800.70 130.41 o 1 7 2 14166.09 13806.15 359.90 o 2 7 2 5332.58 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