#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105905.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_2105905 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8578 _cell_length_b 11.0108 _cell_length_c 11.6055 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.6989 _cod_data_source_file xk5015cmpd_3_116.9_kbarsup33.hkl _cod_data_source_block cmpd_3_116.9_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDBR12 in P2(1)2(1)2(1) 116.9 kbar I19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.48 _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 15154.18 18434.63 724.38 o 4 0 0 988.91 1227.71 79.58 o 6 0 0 2670.29 2234.51 169.64 o 1 1 0 910.41 1029.48 42.48 o 2 1 0 726.61 727.97 28.86 o 3 1 0 2481.18 3174.21 117.78 o 4 1 0 16381.48 19472.31 735.67 o 5 1 0 646.15 763.51 49.97 o 6 1 0 3032.48 3389.10 177.54 o 7 1 0 4510.47 5919.61 500.01 o 0 2 0 263.42 232.15 14.01 o 1 2 0 30175.86 35427.10 1033.84 o 2 2 0 19039.20 22251.32 662.76 o 3 2 0 9309.86 10996.03 359.33 o 4 2 0 6800.30 8024.90 247.56 o 5 2 0 2145.02 2979.24 134.59 o 6 2 0 2879.12 3081.90 210.17 o 7 2 0 1796.83 2335.25 185.10 o 8 2 0 2128.39 2754.51 368.09 o 1 3 0 27527.90 27210.76 1188.12 o 2 3 0 7856.21 7351.13 561.62 o 3 3 0 3874.45 4758.05 210.85 o 4 3 0 1992.59 2830.86 125.63 o 5 3 0 17.03 74.99 24.41 o 6 3 0 258.75 126.15 37.61 o 7 3 0 3.93 25.51 43.90 o 8 3 0 6158.17 7920.92 660.53 o 0 4 0 4550.17 3699.92 139.19 o 1 4 0 16498.44 13879.25 662.08 o 2 4 0 9986.46 9349.20 749.65 o 3 4 0 15874.79 18646.54 979.53 o 4 4 0 15132.08 16012.65 560.40 o 5 4 0 2831.51 3658.94 165.16 o 6 4 0 71.09 224.24 46.06 o 7 4 0 315.90 466.25 81.84 o 8 4 0 330.99 123.90 85.11 o 9 4 0 1210.16 1301.14 276.22 o 1 5 0 43.46 41.87 8.84 o 2 5 0 26024.23 23548.23 1679.55 o 3 5 0 4911.17 5087.56 233.62 o 4 5 0 395.89 207.24 31.30 o 5 5 0 1420.19 1657.40 97.27 o 6 5 0 1071.39 1094.86 86.89 o 7 5 0 2109.87 3413.04 249.61 o 8 5 0 1282.72 1179.06 193.81 o 9 5 0 355.03 110.86 103.47 o 0 6 0 22143.12 19074.31 889.27 o 1 6 0 724.12 422.00 28.98 o 2 6 0 9948.51 9520.84 421.21 o 3 6 0 708.05 800.85 72.75 o 4 6 0 1740.24 1851.49 130.45 o 5 6 0 2678.81 3026.92 150.18 o 6 6 0 65.98 155.71 89.60 o 7 6 0 555.75 700.64 104.56 o 8 6 0 0.41 -41.72 177.01 o 9 6 0 1661.90 2473.43 441.73 o 1 7 0 6344.29 5334.52 259.45 o 2 7 0 14857.67 14203.43 562.54 o 3 7 0 1822.04 1611.18 126.72 o 4 7 0 752.25 795.99 63.57 o 5 7 0 288.98 275.14 42.74 o 6 7 0 13.18 92.72 39.71 o 7 7 0 86.77 54.55 62.95 o 8 7 0 85.31 -53.84 119.11 o 0 8 0 3083.87 2780.76 262.24 o 1 8 0 707.35 546.88 40.52 o 2 8 0 312.77 326.73 34.05 o 3 8 0 1383.12 1394.18 87.05 o 4 8 0 175.36 205.82 37.57 o 5 8 0 190.74 418.80 117.66 o 6 8 0 13738.46 17256.64 756.70 o 7 8 0 86.18 151.50 64.70 o 8 8 0 1310.78 1682.48 347.79 o 1 9 0 6427.95 5816.63 193.36 o 2 9 0 3503.59 2823.47 111.94 o 3 9 0 1759.93 1859.53 109.57 o 4 9 0 21.57 89.04 32.31 o 5 9 0 471.34 524.02 61.73 o 6 9 0 889.87 656.19 89.90 o 7 9 0 48.25 55.42 58.32 o 0 10 0 3328.71 3268.33 209.38 o 1 10 0 4226.71 3429.62 192.66 o 2 10 0 977.61 879.63 63.72 o 3 10 0 473.67 360.87 50.51 o 4 10 0 720.21 545.41 61.81 o 5 10 0 4152.45 5488.60 266.59 o 6 10 0 567.20 533.30 96.20 o 7 10 0 1007.01 807.77 140.15 o 1 11 0 563.64 447.83 49.03 o 2 11 0 5592.67 5098.33 214.32 o 3 11 0 1471.11 1258.76 94.24 o 4 11 0 342.65 282.84 54.61 o 5 11 0 140.15 132.02 61.17 o 6 11 0 11.54 -5.26 59.19 o 7 11 0 1228.41 844.89 252.95 o 0 12 0 1230.65 710.50 101.40 o 1 12 0 143.24 100.87 39.29 o 2 12 0 4883.93 4921.79 243.56 o 3 12 0 1630.62 1178.78 106.27 o 4 12 0 3332.77 3841.33 373.40 o 5 12 0 860.80 624.73 104.25 o 6 12 0 1097.32 901.83 250.52 o 1 13 0 2363.02 1725.68 154.46 o 2 13 0 97.45 109.28 80.13 o 3 13 0 281.71 -30.98 84.34 o 4 13 0 1989.15 1861.69 183.04 o 5 13 0 250.27 57.04 141.87 o 0 14 0 1449.38 1449.24 340.37 o 1 14 0 1260.01 800.87 268.47 o 2 14 0 10.28 82.47 80.28 o 3 14 0 5.88 -90.53 121.17 o 4 14 0 263.86 345.35 189.45 o 1 15 0 22.81 62.32 139.73 o 2 0 1 619.51 689.66 39.52 o 3 0 1 3759.07 5456.43 227.56 o 4 0 1 5480.50 5866.77 199.40 o 5 0 1 3328.83 3335.37 140.55 o 6 0 1 5660.15 7302.18 443.61 o 7 0 1 769.76 785.60 187.98 o -7 1 1 6634.82 7445.28 843.20 o -6 1 1 1623.22 2049.96 172.64 o -5 1 1 14254.68 16892.75 585.40 o -4 1 1 16266.98 19350.21 900.39 o -3 1 1 218.47 238.51 21.30 o -2 1 1 2108.32 2850.58 140.36 o -1 1 1 16489.43 23092.26 1896.69 o 1 1 1 14552.21 20493.91 1389.85 o 2 1 1 1931.25 2230.19 96.81 o 3 1 1 402.93 362.62 38.72 o 4 1 1 16175.88 17952.66 936.79 o 5 1 1 16768.60 18803.63 889.67 o 6 1 1 1708.75 2056.84 151.01 o 7 1 1 5937.43 6995.18 575.01 o -8 2 1 105.07 38.57 91.28 o -7 2 1 2363.45 2455.96 219.74 o -6 2 1 224.58 256.08 63.54 o -5 2 1 4095.44 4433.08 181.52 o -4 2 1 6427.89 7875.96 504.68 o -3 2 1 12147.74 13468.62 772.14 o -2 2 1 971.70 977.42 46.68 o -1 2 1 4585.66 4743.89 199.71 o 0 2 1 16848.47 15713.99 771.20 o 1 2 1 3772.27 4224.56 214.00 o 2 2 1 1257.84 1343.10 72.52 o 3 2 1 13828.70 14715.98 627.32 o 4 2 1 6962.02 8650.81 293.45 o 5 2 1 3974.59 4004.66 179.81 o 6 2 1 121.60 147.45 53.03 o 7 2 1 1993.13 2135.38 199.88 o 8 2 1 153.57 79.48 107.90 o -8 3 1 362.96 297.29 141.22 o -7 3 1 1526.50 2752.40 255.79 o -6 3 1 3049.55 3893.23 228.32 o -5 3 1 3886.40 4844.32 234.38 o -4 3 1 1775.60 1853.56 85.09 o -3 3 1 25166.93 25738.74 1526.53 o -2 3 1 13827.88 14760.76 800.28 o -1 3 1 38605.00 42078.52 1505.46 o 0 3 1 4691.84 3369.40 205.98 o 1 3 1 37033.94 36372.82 2313.88 o 2 3 1 12874.74 12587.91 913.57 o 3 3 1 25491.98 25760.91 1791.10 o 4 3 1 1458.78 1521.10 72.30 o 5 3 1 4051.80 4619.04 239.54 o 6 3 1 3188.25 3901.85 253.46 o 7 3 1 1422.91 2235.06 208.74 o 8 3 1 361.24 128.59 102.99 o -9 4 1 911.46 999.65 261.07 o -8 4 1 1298.39 1320.17 202.70 o -7 4 1 2837.89 4291.26 333.10 o -6 4 1 2179.59 2427.28 165.17 o -5 4 1 1767.24 2196.26 123.66 o -4 4 1 6127.21 6597.84 258.82 o -3 4 1 810.53 728.63 58.19 o -2 4 1 9880.39 8213.25 771.13 o -1 4 1 13823.13 11743.93 681.59 o 0 4 1 9019.17 7691.99 312.01 o 1 4 1 13309.10 11264.17 743.95 o 2 4 1 11004.99 11387.53 725.50 o 3 4 1 759.37 646.04 55.20 o 4 4 1 6716.15 7355.71 280.89 o 5 4 1 1695.25 1927.41 110.64 o 6 4 1 2350.50 2577.75 172.05 o 7 4 1 3374.44 4175.83 323.69 o 8 4 1 991.48 1438.84 177.22 o 9 4 1 1077.64 865.86 270.74 o -9 5 1 1133.30 1438.42 317.76 o -8 5 1 869.43 859.73 172.28 o -7 5 1 1349.84 1748.71 188.46 o -6 5 1 1041.59 1115.11 104.65 o -5 5 1 7973.90 9236.30 383.28 o -4 5 1 5884.89 5841.79 236.11 o -3 5 1 12839.64 12172.85 741.42 o -2 5 1 142.89 136.78 17.16 o -1 5 1 844.74 611.46 45.29 o 0 5 1 1362.87 1071.77 72.29 o 1 5 1 960.13 720.44 52.02 o 2 5 1 217.08 156.10 24.63 o 3 5 1 13228.15 12720.54 577.16 o 4 5 1 5821.03 5795.70 231.89 o 5 5 1 7147.00 7590.05 329.04 o 6 5 1 968.29 1037.76 85.67 o 7 5 1 1816.60 1812.29 191.98 o 8 5 1 837.41 992.57 148.17 o 9 5 1 1203.02 1176.43 311.09 o -9 6 1 903.95 648.36 227.16 o -8 6 1 222.14 211.97 104.42 o -7 6 1 1781.89 2279.53 226.07 o -6 6 1 5399.68 6818.33 308.34 o -5 6 1 1886.37 2335.48 135.99 o -4 6 1 921.97 758.79 59.87 o -3 6 1 13045.57 12465.85 511.71 o -2 6 1 4855.78 3927.08 245.54 o -1 6 1 1628.53 1243.64 50.05 o 0 6 1 541.70 405.52 25.50 o 1 6 1 1450.75 1098.37 65.14 o 2 6 1 4882.35 3563.68 272.70 o 3 6 1 14317.38 13651.35 956.59 o 4 6 1 984.87 774.20 60.50 o 5 6 1 1866.46 2034.30 127.55 o 6 6 1 5291.04 6630.96 300.45 o 7 6 1 2211.19 2172.66 219.24 o 8 6 1 243.78 399.63 123.99 o 9 6 1 757.96 359.60 183.29 o -8 7 1 1262.83 1760.37 256.90 o -7 7 1 2018.27 2364.96 285.39 o -6 7 1 540.37 687.26 74.38 o -5 7 1 1268.04 1044.53 85.00 o -4 7 1 1889.31 2075.64 114.75 o -3 7 1 355.94 243.26 34.33 o -2 7 1 10822.25 9514.97 471.46 o -1 7 1 14870.88 12757.33 454.78 o 0 7 1 141.59 108.90 16.73 o 1 7 1 16962.53 14601.22 707.18 o 2 7 1 10048.81 9112.43 470.43 o 3 7 1 732.75 479.73 46.70 o 4 7 1 1413.22 1500.39 92.62 o 5 7 1 1234.30 948.76 80.25 o 6 7 1 628.94 860.05 91.09 o 7 7 1 2132.27 2230.86 199.21 o 8 7 1 1015.46 1609.93 241.45 o -8 8 1 703.21 989.23 267.31 o -7 8 1 20.80 173.45 76.63 o -6 8 1 93.03 3.49 50.15 o -5 8 1 9204.97 10119.40 426.90 o -4 8 1 333.34 298.72 43.90 o -3 8 1 5208.40 5124.36 203.61 o -2 8 1 4833.04 4163.09 257.87 o -1 8 1 134.12 111.38 20.89 o 0 8 1 31.60 72.45 17.21 o 1 8 1 179.62 187.11 24.14 o 2 8 1 4895.63 4286.35 231.57 o 3 8 1 6147.43 5975.91 355.87 o 4 8 1 350.83 272.57 41.33 o 5 8 1 8683.03 9052.13 389.00 o 6 8 1 99.78 255.64 240.91 o 7 8 1 20.88 96.52 57.66 o 8 8 1 659.40 1123.55 280.03 o -7 9 1 211.46 162.30 81.58 o -6 9 1 1618.89 2052.30 165.67 o -5 9 1 1441.88 1733.80 129.20 o -4 9 1 819.36 758.88 69.22 o -3 9 1 353.57 470.25 51.89 o -2 9 1 5273.89 4324.28 207.50 o -1 9 1 11799.38 10941.99 332.31 o 0 9 1 1855.86 1580.56 66.83 o 1 9 1 11218.41 9655.38 415.98 o 2 9 1 5667.81 4665.48 203.98 o 3 9 1 435.43 463.69 51.14 o 4 9 1 1284.09 1119.66 83.98 o 5 9 1 1671.73 1768.56 131.05 o 6 9 1 1469.47 1962.55 158.74 o 7 9 1 188.55 74.33 59.96 o -7 10 1 1528.26 1553.57 238.39 o -6 10 1 1813.33 1896.13 181.07 o -5 10 1 92.04 53.45 62.19 o -4 10 1 2145.43 2141.95 136.06 o -3 10 1 2353.94 2012.92 125.62 o -2 10 1 1415.84 1309.04 79.64 o -1 10 1 449.20 359.58 40.63 o 0 10 1 19.03 85.08 38.68 o 1 10 1 522.63 424.04 56.47 o 2 10 1 1314.99 1243.13 81.40 o 3 10 1 2135.36 1915.43 122.90 o 4 10 1 2178.23 2049.38 143.50 o 5 10 1 88.68 42.30 49.41 o 6 10 1 1952.07 2006.17 186.02 o 7 10 1 1250.39 1580.76 239.44 o -7 11 1 1141.52 1061.94 275.89 o -6 11 1 596.34 626.40 108.01 o -5 11 1 1246.90 1353.72 147.55 o -4 11 1 701.59 851.78 98.92 o -3 11 1 3559.78 3885.96 220.07 o -2 11 1 572.52 423.98 53.27 o -1 11 1 2641.10 2320.04 131.38 o 0 11 1 2362.32 2063.14 130.62 o 1 11 1 2643.32 2188.08 112.25 o 2 11 1 622.53 437.88 84.27 o 3 11 1 3286.76 3553.34 190.06 o 4 11 1 794.98 830.62 90.08 o 5 11 1 1276.57 1383.65 148.78 o 6 11 1 572.21 662.12 106.36 o -6 12 1 1378.81 1393.64 308.64 o -5 12 1 135.30 107.44 61.64 o -4 12 1 213.13 256.91 71.04 o -3 12 1 261.21 177.27 57.90 o -2 12 1 925.04 614.17 77.73 o -1 12 1 774.87 634.14 79.62 o 0 12 1 1751.09 1307.98 113.28 o 1 12 1 746.87 752.19 84.46 o 2 12 1 824.07 660.93 89.56 o 3 12 1 286.20 324.69 62.25 o 4 12 1 212.00 116.88 82.19 o 5 12 1 119.50 143.99 70.61 o 6 12 1 1089.46 1382.36 311.99 o -5 13 1 1646.26 2007.01 410.08 o -4 13 1 238.72 139.93 66.96 o -3 13 1 2070.93 2121.12 193.43 o -2 13 1 1308.82 1234.27 163.21 o -1 13 1 2032.83 1819.44 162.23 o 0 13 1 649.70 461.14 72.98 o 1 13 1 2902.22 2476.55 175.89 o 2 13 1 1203.26 886.14 168.46 o 3 13 1 1827.38 1790.16 223.34 o 4 13 1 317.61 150.40 103.37 o 5 13 1 1619.71 1573.93 354.09 o -4 14 1 292.40 368.94 200.55 o -3 14 1 1464.38 1300.39 303.54 o -2 14 1 91.04 82.00 83.27 o -1 14 1 1222.13 919.73 181.79 o 0 14 1 2746.69 2480.12 224.66 o 1 14 1 1421.48 1250.90 212.49 o 2 14 1 143.98 120.64 96.86 o 3 14 1 1183.58 1180.39 288.10 o -1 15 1 772.03 1027.33 294.58 o 0 15 1 496.04 319.10 136.48 o 1 15 1 789.58 1106.28 306.48 o 3 0 2 16315.85 22495.88 4933.08 o 4 0 2 2391.54 2189.05 133.91 o 5 0 2 258.19 329.21 40.01 o 6 0 2 274.61 516.31 68.91 o 7 0 2 1180.02 1239.09 236.68 o -7 1 2 1902.00 2602.31 381.22 o -6 1 2 1160.61 1482.61 141.91 o -5 1 2 6710.53 8141.94 423.22 o -4 1 2 2771.52 2960.77 173.67 o -3 1 2 3740.93 4348.07 343.49 o 2 1 2 1196.25 1587.72 235.33 o 3 1 2 3762.04 4076.31 642.40 o 4 1 2 3766.62 3919.27 195.11 o 5 1 2 6342.66 7842.05 436.38 o 6 1 2 895.56 1095.87 117.99 o 7 1 2 2237.95 3073.54 432.70 o -8 2 2 3453.94 3929.71 539.36 o -7 2 2 169.19 84.22 65.78 o -6 2 2 8545.13 9600.95 742.19 o -5 2 2 3089.40 3425.20 268.42 o -3 2 2 6952.15 7452.94 390.26 o -2 2 2 22445.79 25820.63 2525.18 o 2 2 2 19715.18 22690.96 1265.37 o 3 2 2 7201.77 8152.75 540.88 o 4 2 2 12766.00 14314.87 702.76 o 5 2 2 3130.26 3480.07 345.75 o 6 2 2 8585.31 9793.46 615.50 o 7 2 2 219.42 284.98 94.88 o 8 2 2 2763.07 3183.55 479.94 o -8 3 2 1467.50 1463.12 289.81 o -7 3 2 386.71 389.83 106.48 o -6 3 2 2718.14 3270.81 287.30 o -5 3 2 1485.88 1725.54 120.60 o -4 3 2 6479.78 7311.68 377.68 o -3 3 2 3032.33 3357.40 195.77 o -2 3 2 10967.11 11968.73 1077.09 o 1 3 2 7074.24 8965.64 1410.65 o 2 3 2 10167.11 12078.89 651.79 o 3 3 2 3014.80 3014.23 217.24 o 4 3 2 5892.40 6740.30 357.34 o 5 3 2 1316.71 1388.74 102.56 o 6 3 2 2390.18 2861.61 203.07 o 7 3 2 529.52 697.88 110.85 o 8 3 2 1582.59 1690.48 328.58 o -7 4 2 2425.57 2880.22 321.49 o -6 4 2 1480.70 1206.80 121.16 o -5 4 2 583.95 785.47 76.63 o -4 4 2 2410.83 2523.89 130.17 o -3 4 2 9502.74 10549.47 537.16 o -2 4 2 6468.46 6849.79 366.32 o -1 4 2 10160.65 9495.99 502.95 o 0 4 2 12474.09 13239.01 930.01 o 1 4 2 8692.20 8729.65 654.25 o 2 4 2 7035.98 7513.80 348.89 o 4 4 2 2617.53 2326.83 135.22 o 5 4 2 572.59 680.46 71.71 o 6 4 2 1700.64 1402.34 129.89 o 7 4 2 2421.56 2355.11 222.59 o 8 4 2 663.60 543.85 145.10 o 9 4 2 1223.05 1461.24 341.93 o -8 5 2 336.11 276.75 149.00 o -7 5 2 450.80 503.41 125.74 o -6 5 2 1950.60 2077.20 172.56 o -5 5 2 4402.78 5027.97 273.89 o -4 5 2 15700.99 16637.68 685.07 o -3 5 2 264.55 207.63 35.72 o -2 5 2 3191.68 3130.04 169.41 o -1 5 2 7365.48 7035.81 325.11 o 0 5 2 21432.49 18270.20 728.90 o 1 5 2 6443.29 6368.91 335.95 o 2 5 2 3055.21 3243.26 174.21 o 3 5 2 282.95 215.40 35.10 o 4 5 2 14801.10 13613.68 710.14 o 5 5 2 3930.00 4653.17 232.09 o 6 5 2 2356.84 2482.57 169.95 o 7 5 2 626.85 533.98 103.44 o 8 5 2 313.75 431.11 184.99 o 9 5 2 94.56 85.61 150.22 o -8 6 2 1744.42 2536.29 431.67 o -7 6 2 165.91 193.84 197.50 o -6 6 2 637.00 676.73 85.18 o -5 6 2 1456.93 1442.70 126.16 o -4 6 2 2766.66 3045.25 169.29 o -3 6 2 8426.11 7895.44 389.69 o -2 6 2 22786.47 19987.40 851.38 o -1 6 2 904.88 629.56 58.07 o 0 6 2 23456.42 20363.96 810.94 o 1 6 2 608.23 479.12 44.93 o 2 6 2 25831.71 22044.80 932.84 o 3 6 2 8056.81 7053.63 674.10 o 4 6 2 2195.82 2288.57 137.18 o 5 6 2 1489.24 1255.87 102.88 o 6 6 2 643.42 695.28 84.73 o 7 6 2 149.23 130.87 87.11 o 8 6 2 1772.42 2221.45 415.80 o -7 7 2 2284.17 3339.97 507.00 o -6 7 2 2679.58 3271.62 214.73 o -5 7 2 2815.99 3025.58 197.37 o -4 7 2 1420.38 1419.51 104.48 o -3 7 2 1171.42 1171.58 81.18 o -2 7 2 3955.84 3496.12 200.74 o -1 7 2 15164.02 11937.91 543.04 o 0 7 2 2133.95 1593.35 98.86 o 1 7 2 13512.84 10539.12 729.87 o 2 7 2 4158.94 4072.03 221.87 o 3 7 2 1046.89 961.36 71.78 o 4 7 2 1348.52 1272.53 97.36 o 5 7 2 2385.39 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