#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105921.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_2105921 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1940 _cell_length_b 11.7465 _cell_length_c 12.5042 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7031 _cod_data_source_file xk5015cmpd_5_36.6_kbarsup49.hkl _cod_data_source_block cmpd_5_36.6_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDI5 in P2(1)2(1)2(1) I19 36.6 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.95 _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 36533.10 37515.13 601.21 o 4 0 0 571.13 713.06 114.35 o 6 0 0 140.65 157.09 106.19 o 8 0 0 795.35 568.74 248.93 o 1 1 0 13.22 20.93 10.27 o 2 1 0 154.64 98.95 25.98 o 3 1 0 1402.23 1443.00 85.42 o 4 1 0 23122.42 19807.46 1171.16 o 5 1 0 2602.62 2803.89 183.67 o 6 1 0 2254.48 2367.02 192.46 o 7 1 0 6945.63 7439.98 359.75 o 8 1 0 1614.45 1721.65 242.88 o 9 1 0 1392.31 1018.98 289.86 o 2 2 0 34179.42 39329.51 506.45 o 3 2 0 20949.19 21548.83 1329.44 o 4 2 0 14830.84 14636.10 345.45 o 5 2 0 2372.37 2295.34 182.72 o 6 2 0 8352.23 9071.96 390.14 o 7 2 0 295.33 172.71 122.50 o 8 2 0 1561.87 1805.32 248.65 o 9 2 0 61.82 -139.84 247.95 o 10 2 0 136.98 273.57 428.36 o 2 3 0 955.90 804.73 170.40 o 3 3 0 6260.48 6979.58 266.96 o 4 3 0 5224.74 4864.96 306.06 o 5 3 0 41.87 141.13 98.72 o 6 3 0 767.99 546.73 132.40 o 7 3 0 71.95 279.20 125.17 o 8 3 0 9342.19 10089.56 708.31 o 9 3 0 908.83 830.99 349.44 o 10 3 0 640.02 3400.15 890.83 o 3 4 0 30084.74 31488.90 859.35 o 4 4 0 29120.06 28729.77 1369.22 o 5 4 0 4550.80 5689.09 403.86 o 6 4 0 581.97 744.50 195.84 o 7 4 0 271.38 283.91 239.57 o 8 4 0 660.94 921.01 265.47 o 9 4 0 2651.22 2350.83 731.25 o 4 5 0 162.43 143.91 112.78 o 5 5 0 7312.54 6601.01 547.88 o 6 5 0 291.81 219.74 197.81 o 7 5 0 3759.82 3922.80 531.16 o 8 5 0 278.86 -104.32 338.50 o 5 6 0 3613.28 4478.43 662.66 o 6 6 0 321.80 1631.13 937.13 o 7 6 0 1357.00 1079.42 463.17 o 1 0 1 17327.28 19407.06 301.29 o 2 0 1 1008.30 933.13 78.82 o 3 0 1 12782.12 13611.54 322.77 o 4 0 1 5908.81 5628.05 242.73 o 5 0 1 2778.06 2831.80 185.60 o 6 0 1 7500.19 7964.45 336.17 o 7 0 1 2827.75 3121.59 240.32 o 8 0 1 3091.28 2623.17 290.02 o 9 0 1 1734.36 1890.37 354.94 o 10 0 1 29.71 -229.55 383.08 o -9 1 1 19.37 -15.26 206.54 o -8 1 1 2995.07 3167.20 264.44 o -7 1 1 7981.39 8243.66 408.42 o -6 1 1 903.88 1162.22 141.93 o -5 1 1 21688.14 20773.25 518.88 o -4 1 1 21705.02 21019.05 461.21 o -3 1 1 4901.55 4879.80 138.72 o -2 1 1 10030.15 10211.19 197.42 o -1 1 1 24081.26 24279.01 297.90 o 0 1 1 17046.30 15608.22 244.77 o 1 1 1 23041.88 23339.91 676.28 o 2 1 1 10091.51 10311.83 240.72 o 3 1 1 5122.86 5094.63 127.70 o 4 1 1 21719.46 20624.42 337.95 o 5 1 1 22806.62 21919.10 466.55 o 6 1 1 875.38 867.72 127.88 o 7 1 1 7752.21 7930.40 438.54 o 8 1 1 3096.13 3234.15 318.37 o 9 1 1 21.53 431.07 315.13 o 10 1 1 655.03 817.85 512.38 o -10 2 1 15.35 -243.60 340.91 o -9 2 1 843.58 1068.68 370.74 o -8 2 1 289.93 166.78 131.55 o -7 2 1 1696.99 1456.66 176.42 o -6 2 1 1032.54 1315.36 162.43 o -5 2 1 3401.96 3382.43 217.19 o -4 2 1 12304.96 11481.09 295.55 o -3 2 1 18731.48 18204.87 510.87 o -2 2 1 585.17 545.89 47.11 o -1 2 1 6102.18 6089.71 140.42 o 0 2 1 30793.57 31098.46 494.38 o 1 2 1 5658.05 5978.71 184.41 o 2 2 1 721.40 711.94 58.36 o 3 2 1 19314.87 19401.44 439.12 o 4 2 1 12812.28 12428.23 362.78 o 5 2 1 3389.15 3292.64 178.95 o 6 2 1 875.58 930.33 141.14 o 7 2 1 1682.25 1429.67 208.73 o 8 2 1 337.42 158.00 208.95 o 9 2 1 810.48 1159.42 370.22 o 10 2 1 19.65 175.62 406.40 o -9 3 1 1437.73 1538.43 435.48 o -8 3 1 206.66 1335.66 957.57 o -7 3 1 1448.27 1096.49 200.50 o -6 3 1 2137.23 2137.53 220.24 o -5 3 1 5157.19 4624.81 279.14 o -4 3 1 2155.17 1921.57 103.27 o -3 3 1 32697.62 32603.94 484.85 o -2 3 1 13026.70 13292.70 354.50 o 0 3 1 4284.78 4845.07 291.52 o 2 3 1 12788.81 12652.57 457.65 o 3 3 1 32964.00 34257.41 651.71 o 4 3 1 2079.05 1927.90 146.20 o 5 3 1 5089.62 5022.62 322.00 o 6 3 1 2149.01 2198.98 222.75 o 7 3 1 1383.91 1033.56 184.73 o 8 3 1 225.40 -180.44 255.01 o 9 3 1 1327.62 1207.84 383.68 o 10 3 1 154.48 2483.65 793.66 o -8 4 1 985.63 1326.95 301.14 o -7 4 1 2233.21 2415.48 296.47 o -6 4 1 4425.51 3899.27 354.33 o -5 4 1 453.35 645.22 196.02 o -4 4 1 9156.13 8890.66 324.96 o -3 4 1 4330.04 4509.24 391.93 o -2 4 1 13259.32 15059.83 674.74 o 0 4 1 20670.73 22745.92 1006.84 o 1 4 1 17387.61 16818.07 863.97 o 2 4 1 13597.70 14599.28 811.64 o 3 4 1 4275.68 4603.62 451.29 o 4 4 1 9580.16 9750.48 416.32 o 5 4 1 461.33 705.01 261.81 o 6 4 1 4438.84 4421.30 469.88 o 7 4 1 2420.25 2789.42 363.30 o 8 4 1 939.22 954.89 468.54 o 9 4 1 353.47 -35.34 345.53 o -7 5 1 2226.03 2804.82 456.92 o -6 5 1 898.25 974.20 420.50 o -5 5 1 16510.91 18661.80 1237.84 o -4 5 1 11047.29 10879.80 835.00 o -3 5 1 26359.12 27814.62 1153.40 o 2 5 1 2199.41 2247.96 364.22 o 3 5 1 26585.57 26551.18 1237.61 o 4 5 1 11043.03 12195.09 818.44 o 5 5 1 16247.59 16005.28 831.58 o 6 5 1 833.00 534.16 216.74 o 7 5 1 2343.89 1829.65 539.14 o 8 5 1 1855.41 1315.24 540.24 o -6 6 1 4031.69 4256.27 712.91 o -5 6 1 1980.30 1312.46 384.34 o -4 6 1 390.42 531.13 243.79 o 3 6 1 14620.15 15507.95 1054.92 o 4 6 1 421.95 665.95 259.05 o 5 6 1 1929.91 3207.19 555.37 o -5 7 1 4063.75 5354.22 722.38 o 4 7 1 3373.01 3967.71 613.75 o 1 0 2 10465.73 12146.13 320.86 o 2 0 2 90389.96 108503.96 1404.35 o 3 0 2 11566.08 12996.01 394.36 o 4 0 2 1372.97 1065.78 182.79 o 5 0 2 1184.78 1345.37 144.33 o 6 0 2 521.48 550.72 117.06 o 7 0 2 1492.52 1582.30 212.92 o 8 0 2 990.34 737.99 164.17 o 9 0 2 795.56 1000.13 334.31 o -9 1 2 171.23 -349.89 275.35 o -8 1 2 115.95 63.06 138.79 o -7 1 2 1623.41 1179.12 163.44 o -6 1 2 538.46 588.21 120.69 o -5 1 2 13307.71 12735.48 412.41 o -4 1 2 4013.61 3949.71 208.20 o -3 1 2 1753.96 1554.62 109.27 o -2 1 2 6378.91 6320.99 188.51 o -1 1 2 37614.23 40596.58 424.60 o 0 1 2 15365.10 16557.15 356.98 o 1 1 2 37069.94 43701.90 592.27 o 2 1 2 6335.25 6794.35 171.11 o 3 1 2 1864.02 1369.70 141.82 o 4 1 2 4449.94 4126.49 187.07 o 5 1 2 13345.10 14330.80 442.09 o 6 1 2 508.24 538.72 117.29 o 7 1 2 1723.04 1414.19 186.44 o 8 1 2 119.04 -193.47 155.12 o 9 1 2 157.42 225.23 243.97 o 10 1 2 504.07 3100.17 768.67 o -9 2 2 975.14 1577.74 337.17 o -8 2 2 3029.37 3336.94 358.59 o -7 2 2 2077.53 3726.41 361.65 o -6 2 2 12742.68 13132.92 466.77 o -5 2 2 5558.35 5493.63 276.45 o -4 2 2 28667.46 27067.26 526.40 o -3 2 2 16234.78 15778.03 291.05 o -2 2 2 20430.27 20711.92 353.29 o -1 2 2 5064.70 5071.60 146.56 o 0 2 2 10100.66 9973.88 272.22 o 1 2 2 5213.77 5622.46 155.33 o 2 2 2 18795.48 19608.97 289.34 o 3 2 2 16498.50 16618.52 344.16 o 4 2 2 28679.45 28565.45 535.11 o 5 2 2 5651.60 5976.35 318.08 o 6 2 2 12599.95 13033.30 513.54 o 7 2 2 2193.76 3458.95 335.25 o 8 2 2 2918.41 2931.72 341.72 o 9 2 2 999.50 860.79 329.45 o 10 2 2 288.25 2334.99 695.65 o -9 3 2 259.90 438.44 292.45 o -8 3 2 2788.95 3051.40 315.06 o -7 3 2 431.72 348.62 144.03 o -6 3 2 3249.98 2866.96 287.14 o -5 3 2 1109.67 1096.94 166.47 o -4 3 2 7825.83 8283.67 310.26 o -3 3 2 4660.91 4653.75 158.90 o -2 3 2 24863.22 24889.25 401.24 o -1 3 2 11440.92 11032.96 268.82 o 0 3 2 14249.31 15252.20 318.88 o 1 3 2 10955.66 10759.25 357.65 o 2 3 2 24310.35 24972.85 385.98 o 3 3 2 4708.35 4864.82 200.20 o 4 3 2 7545.29 7747.79 230.85 o 5 3 2 1076.35 928.78 118.98 o 6 3 2 3095.68 2968.35 288.07 o 7 3 2 502.29 519.66 190.60 o 8 3 2 2784.04 3006.09 485.58 o 9 3 2 274.19 236.06 362.77 o 10 3 2 1431.85 4134.62 914.95 o -8 4 2 973.38 368.24 477.77 o -7 4 2 3549.62 3881.56 322.46 o -6 4 2 5577.37 4878.31 327.57 o -5 4 2 335.75 188.46 126.87 o -4 4 2 6472.82 6018.44 248.98 o -3 4 2 18799.85 19305.31 426.71 o -2 4 2 13324.05 13584.09 268.09 o -1 4 2 5605.02 5363.38 244.07 o 0 4 2 25447.55 27158.88 741.27 o 1 4 2 4994.07 5021.13 280.38 o 2 4 2 13579.08 14159.20 571.55 o 3 4 2 19950.51 19782.76 535.11 o 4 4 2 6619.33 6094.12 332.08 o 5 4 2 407.73 385.85 103.15 o 6 4 2 5793.72 5737.90 403.89 o 7 4 2 3596.83 3631.28 503.26 o 8 4 2 952.03 1016.88 467.10 o -7 5 2 886.76 1160.20 476.56 o -6 5 2 904.86 1013.26 220.95 o -5 5 2 5385.09 5419.21 526.23 o -4 5 2 21028.28 21280.63 886.20 o -3 5 2 1907.01 1931.47 172.88 o -2 5 2 7560.01 7671.68 346.62 o -1 5 2 9228.30 9996.72 547.66 o 0 5 2 23418.93 22051.08 793.08 o 1 5 2 8637.06 9362.18 515.96 o 2 5 2 7552.68 8586.49 499.45 o 3 5 2 1892.73 1911.80 224.49 o 4 5 2 20888.31 21136.75 1056.66 o 5 5 2 4983.25 4323.79 600.22 o 6 5 2 935.42 946.48 404.18 o 7 5 2 959.86 1484.14 515.85 o -5 6 2 19.05 -235.83 220.43 o -4 6 2 2462.49 2623.76 309.26 o -3 6 2 8016.06 8334.82 612.28 o 0 6 2 75563.60 43848.77 1696.79 o 1 6 2 1411.27 818.79 253.35 o 2 6 2 43588.03 46957.69 1793.69 o 3 6 2 7982.62 9488.85 830.70 o 4 6 2 2308.07 2772.75 465.93 o -4 7 2 2217.69 2321.51 479.05 o -3 7 2 991.85 1030.57 258.55 o 2 7 2 9783.56 9526.42 871.72 o 3 7 2 934.06 1140.54 342.70 o 4 7 2 2121.98 2367.38 482.16 o 4 8 2 11517.57 13242.38 1188.36 o 2 0 3 6429.23 6691.19 382.24 o 3 0 3 7663.98 7460.32 292.45 o 4 0 3 4528.24 4047.63 164.08 o 5 0 3 10894.10 10598.86 421.82 o 6 0 3 324.44 210.24 106.33 o 7 0 3 5445.84 8994.64 746.85 o 8 0 3 106.02 11.67 147.94 o 9 0 3 5279.32 5260.80 650.57 o -9 1 3 920.62 879.04 330.08 o -8 1 3 845.52 978.16 216.51 o -7 1 3 465.79 399.50 159.88 o -6 1 3 1961.91 2041.57 245.20 o -5 1 3 8256.60 8326.75 375.32 o -4 1 3 234.65 159.33 69.00 o -3 1 3 48582.80 45723.48 770.94 o -2 1 3 39769.73 41440.76 1028.34 o -1 1 3 10310.84 10164.90 282.77 o 0 1 3 4450.55 3920.72 261.18 o 2 1 3 39171.35 41408.73 901.10 o 3 1 3 48455.90 47859.45 1361.76 o 4 1 3 124.38 150.54 45.91 o 5 1 3 8280.62 8387.80 420.51 o 6 1 3 1901.35 1785.21 203.77 o 7 1 3 541.33 773.93 333.14 o 8 1 3 752.20 743.73 178.26 o 9 1 3 810.91 375.67 269.36 o -9 2 3 259.42 150.43 228.05 o -8 2 3 963.61 996.66 224.39 o -7 2 3 2007.18 1744.56 250.98 o -6 2 3 16789.80 17005.21 656.02 o -5 2 3 5206.32 5429.08 339.57 o -4 2 3 3783.54 5725.83 1162.02 o -3 2 3 18283.78 17675.52 395.13 o -2 2 3 16985.87 16404.50 348.66 o -1 2 3 11748.77 11626.47 271.78 o 0 2 3 4259.70 4594.38 142.29 o 1 2 3 11631.42 11779.99 375.49 o 2 2 3 16633.96 17327.83 335.42 o 3 2 3 18775.85 18238.30 519.39 o 4 2 3 3629.03 5131.83 890.38 o 5 2 3 5070.56 4925.12 292.63 o 6 2 3 16836.10 17599.64 599.11 o 7 2 3 2013.78 1840.09 227.09 o 8 2 3 906.72 1375.97 341.05 o 9 2 3 288.50 134.67 317.76 o -9 3 3 48.26 -19.68 345.13 o -8 3 3 1476.89 1216.97 245.04 o -7 3 3 911.93 786.55 189.54 o -6 3 3 803.59 412.74 160.28 o -5 3 3 101.22 591.22 137.88 o -4 3 3 4552.43 4060.53 185.22 o -3 3 3 622.88 664.58 66.91 o -2 3 3 3639.44 7763.19 890.12 o -1 3 3 97310.06 93831.74 1170.62 o 0 3 3 1095.22 1141.75 54.99 o 1 3 3 96670.39 96398.02 1382.32 o 2 3 3 3548.66 7023.49 949.53 o 3 3 3 446.73 416.17 60.57 o 4 3 3 4478.25 4358.15 228.70 o 5 3 3 80.31 365.98 110.01 o 6 3 3 884.75 612.32 171.64 o 7 3 3 909.15 871.06 275.79 o 8 3 3 1444.71 1882.09 553.09 o 9 3 3 63.06 255.74 349.09 o -9 4 3 90.36 6.95 288.52 o -8 4 3 1144.05 1418.54 393.18 o -7 4 3 227.77 -75.70 182.69 o -6 4 3 3799.47 3938.58 331.38 o -5 4 3 15585.03 16322.39 583.41 o -4 4 3 1895.93 1837.75 132.86 o -3 4 3 4133.60 4158.90 163.67 o -2 4 3 4909.46 4765.86 166.25 o -1 4 3 6221.02 5616.76 230.25 o 0 4 3 32230.31 30998.99 499.40 o 1 4 3 6035.79 5365.47 391.35 o 2 4 3 4893.69 4737.86 285.17 o 3 4 3 3987.98 3899.42 168.24 o 4 4 3 1868.13 1792.16 154.66 o 5 4 3 15638.46 16465.61 661.03 o 6 4 3 3900.45 4375.43 738.44 o 7 4 3 257.55 474.88 334.65 o -8 5 3 14.40 -542.08 405.08 o -7 5 3 8993.15 9140.79 792.02 o -6 5 3 2245.03 2691.05 423.97 o -5 5 3 13858.42 13628.10 543.48 o -4 5 3 222.70 170.65 76.80 o -3 5 3 2830.24 2728.66 155.34 o -2 5 3 13849.31 12901.75 307.19 o -1 5 3 8396.93 8275.80 329.39 o 0 5 3 28.85 31.09 41.81 o 1 5 3 8491.41 8340.45 406.50 o 2 5 3 13562.35 14452.10 657.39 o 3 5 3 2482.97 2457.97 204.28 o 4 5 3 141.35 139.27 78.68 o 5 5 3 13339.87 14088.83 975.36 o 6 5 3 2264.20 2544.04 602.79 o 7 5 3 8910.48 10254.09 1230.25 o -6 6 3 1248.60 2170.56 596.75 o -5 6 3 1081.67 1797.28 499.99 o -4 6 3 7943.44 7916.43 486.01 o -3 6 3 10323.11 9766.09 695.23 o -2 6 3 4562.38 3819.30 282.42 o -1 6 3 4344.58 4007.90 254.17 o 0 6 3 20614.53 21976.32 608.93 o 1 6 3 4308.31 3494.66 523.52 o 2 6 3 4512.72 4549.00 408.06 o 3 6 3 9882.98 10240.95 616.55 o 4 6 3 8067.79 8151.22 788.44 o 5 6 3 1095.81 1916.56 341.45 o 6 6 3 1270.02 1700.62 547.84 o 7 6 3 2244.20 2911.80 717.84 o -4 7 3 9036.39 9294.64 931.47 o -3 7 3 18639.23 18768.52 764.26 o -2 7 3 415.76 568.83 271.57 o -1 7 3 6004.80 5575.79 680.49 o 0 7 3 4897.50 4524.79 425.85 o 1 7 3 5874.31 5844.61 481.15 o 2 7 3 466.82 460.27 162.77 o 3 7 3 19126.14 21689.80 1373.11 o 4 7 3 9083.21 9997.60 954.76 o -4 8 3 1687.75 1710.90 462.57 o 1 8 3 13634.12 12875.40 1055.97 o 2 8 3 1847.68 2502.04 504.69 o 3 8 3 9040.06 11584.04 1079.85 o 4 8 3 1832.06 2093.38 503.65 o -4 9 3 4290.74 4399.76 757.65 o 4 9 3 4301.00 5533.54 840.52 o 3 0 4 11203.48 11431.33 462.66 o 4 0 4 11787.89 11060.36 407.92 o 5 0 4 74.04 21.33 94.66 o 6 0 4 8164.52 8471.84 465.83 o 7 0 4 41.53 159.03 134.75 o 8 0 4 214.66 92.41 167.56 o 9 0 4 214.63 289.76 237.32 o -9 1 4 277.46 536.07 284.46 o -8 1 4 970.85 1086.03 257.55 o -7 1 4 1119.15 915.96 197.86 o -6 1 4 1694.06 2420.27 266.13 o -5 1 4 2219.62 2091.76 262.06 o -4 1 4 6352.39 5681.41 293.95 o -3 1 4 7334.87 7017.44 351.50 o -2 1 4 40022.16 39569.30 1220.52 o -1 1 4 47088.64 52058.77 1539.33 o 3 1 4 7196.78 7906.67 696.70 o 4 1 4 6234.71 5902.02 276.87 o 5 1 4 2235.96 1721.77 228.17 o 6 1 4 1656.78 1941.70 232.93 o 7 1 4 1030.41 1000.48 194.77 o 8 1 4 975.61 1048.40 249.07 o 9 1 4 288.23 551.47 274.69 o -9 2 4 2410.09 2182.76 446.51 o -8 2 4 1047.90 1060.50 255.54 o -7 2 4 3297.83 3383.01 337.49 o -6 2 4 6000.05 5222.95 377.74 o -5 2 4 3953.53 3753.31 359.82 o -4 2 4 10337.31 10107.97 357.20 o -3 2 4 1086.90 1013.27 123.39 o -2 2 4 34876.73 33684.97 621.42 o -1 2 4 12142.14 12572.15 349.04 o 0 2 4 4974.66 5091.30 279.99 o 1 2 4 11397.42 12621.71 444.96 o 2 2 4 34955.25 36598.51 944.65 o 3 2 4 1001.05 952.36 121.20 o 4 2 4 10240.22 9948.53 391.49 o 5 2 4 3768.37 4130.95 353.96 o 6 2 4 6253.62 6101.14 407.12 o 7 2 4 3171.52 3267.68 460.44 o 8 2 4 1123.99 1037.79 412.66 o 9 2 4 2390.71 1148.86 482.56 o -9 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