#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105930.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_2105930 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3036 _cell_length_b 11.7841 _cell_length_c 12.5674 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.6923 _cod_data_source_file xk5015cmpd_6_23.8_kbarsup58.hkl _cod_data_source_block cmpd_6_23.8_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PTI3 in P2(1)2(1)2(1) P = 23.8 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.95 _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 18323.55 13012.92 483.19 o 4 0 0 14291.19 18195.11 552.99 o 6 0 0 1575.23 1708.48 190.18 o 8 0 0 28.51 -52.34 72.27 o 3 1 0 8719.96 12212.21 302.44 o 4 1 0 29640.94 28933.28 572.31 o 5 1 0 795.59 678.37 79.64 o 6 1 0 4319.64 4539.67 224.88 o 7 1 0 7149.51 6431.95 303.66 o 8 1 0 2102.64 1886.75 202.31 o 9 1 0 1310.60 982.47 402.33 o 0 2 0 137.70 189.73 33.43 o 2 2 0 33332.59 33635.29 1213.55 o 4 2 0 8290.57 6554.43 300.81 o 5 2 0 15301.43 16390.29 389.12 o 6 2 0 2951.41 2697.07 169.38 o 7 2 0 149.23 185.35 59.99 o 8 2 0 111.59 152.07 61.92 o 9 2 0 516.07 539.86 157.68 o 1 3 0 38636.45 50961.37 1503.70 o 2 3 0 11652.45 15789.25 457.73 o 3 3 0 18179.40 18293.41 556.12 o 4 3 0 5576.16 5727.67 230.38 o 5 3 0 164.29 229.47 50.67 o 6 3 0 30.65 87.89 36.02 o 7 3 0 833.66 822.40 200.81 o 8 3 0 5504.87 6265.72 415.03 o 9 3 0 443.74 424.90 124.80 o 0 4 0 34400.10 51760.91 1272.43 o 1 4 0 19788.84 19783.30 478.24 o 3 4 0 18403.86 16539.93 427.01 o 8 4 0 22.66 22.94 25.54 o 2 5 0 45283.59 46130.84 978.37 o 3 5 0 8452.86 8586.76 732.96 o 4 5 0 424.28 698.16 95.75 o 5 5 0 3287.20 2780.53 231.03 o 6 5 0 298.08 313.97 72.81 o 7 5 0 3366.20 4142.66 288.98 o 9 5 0 395.42 455.19 146.28 o 0 6 0 31595.21 26564.66 702.72 o 1 6 0 10473.50 10148.40 329.93 o 2 6 0 13746.89 9978.03 415.92 o 3 6 0 5491.64 5468.68 344.28 o 4 6 0 260.11 353.63 78.57 o 5 6 0 9389.04 9374.77 421.35 o 6 6 0 272.58 323.69 78.93 o 7 6 0 885.16 846.82 130.54 o 8 6 0 4.31 -15.36 41.89 o 9 6 0 945.26 1717.51 281.64 o 1 7 0 20792.24 17900.81 543.12 o 2 7 0 12411.65 12741.72 506.05 o 3 7 0 6797.48 7310.15 364.39 o 4 7 0 3566.79 3431.76 333.05 o 5 7 0 1136.50 1125.24 275.45 o 6 7 0 287.58 352.71 80.14 o 7 7 0 1273.15 1311.40 170.80 o 8 7 0 313.92 319.28 114.86 o 9 7 0 68.40 122.24 90.88 o 0 8 0 22471.12 19880.39 649.67 o 1 8 0 1.81 22.08 15.70 o 2 8 0 107.61 174.99 52.63 o 3 8 0 4731.94 4734.98 392.29 o 4 8 0 541.60 564.68 95.81 o 5 8 0 313.95 384.98 84.00 o 6 8 0 8495.44 9871.35 464.41 o 7 8 0 24.56 110.52 123.33 o 8 8 0 268.89 462.48 141.83 o 2 9 0 10056.27 9628.66 436.10 o 3 9 0 5158.21 4527.47 304.67 o 4 9 0 276.36 333.52 85.47 o 5 9 0 126.13 164.51 59.46 o 6 9 0 2193.66 2552.86 234.33 o 7 9 0 605.23 759.82 164.24 o 8 9 0 196.70 67.49 62.78 o 0 10 0 960.38 1171.23 328.87 o 1 10 0 6750.78 6114.50 459.72 o 3 10 0 5.88 68.81 28.28 o 4 10 0 464.08 543.77 112.00 o 5 10 0 3331.49 3404.57 263.97 o 1 11 0 558.53 779.11 280.97 o 2 11 0 6969.14 7041.31 512.89 o 3 11 0 2921.22 2815.15 253.44 o 4 11 0 93.66 80.14 32.99 o 5 11 0 38.34 63.14 32.85 o 6 11 0 177.89 189.56 84.71 o 7 11 0 653.26 615.10 332.55 o 2 12 0 3182.22 4306.09 493.65 o 3 12 0 150.50 176.11 72.47 o 4 12 0 1413.70 1481.24 221.08 o 5 12 0 1.01 -16.11 34.85 o 6 12 0 1192.05 1470.55 436.04 o 7 12 0 27.66 359.47 212.57 o 2 13 0 1774.57 2636.23 544.17 o 4 13 0 160.09 36.26 37.90 o 5 13 0 67.89 73.65 83.76 o 6 13 0 22.33 -41.27 51.31 o 3 14 0 63.41 72.63 91.82 o 4 14 0 101.09 323.35 192.68 o 6 14 0 3.06 -0.03 10.01 o 2 0 1 15631.32 18124.52 544.44 o 3 0 1 12410.47 15206.51 420.18 o 4 0 1 10405.87 9926.71 334.50 o 5 0 1 14073.76 13871.09 391.23 o 6 0 1 9058.23 8562.00 299.68 o 7 0 1 1076.18 1242.86 117.53 o 8 0 1 3817.72 3020.29 330.41 o 9 0 1 11.48 -83.33 79.86 o -9 1 1 378.06 194.99 118.42 o -8 1 1 2425.35 2342.77 274.64 o -7 1 1 5067.72 4955.41 270.67 o -6 1 1 2694.11 2605.77 163.09 o -5 1 1 17602.58 15980.13 433.75 o -4 1 1 25013.54 24480.16 730.50 o -3 1 1 447.66 236.22 155.20 o -2 1 1 3388.44 1889.61 482.90 o 2 1 1 2532.85 2269.96 205.42 o 3 1 1 259.81 241.21 115.67 o 4 1 1 23420.14 24748.63 1150.92 o 5 1 1 18826.75 17895.73 464.86 o 6 1 1 2619.01 2606.49 171.47 o 7 1 1 5027.43 4893.63 284.81 o 8 1 1 2316.28 2354.57 212.45 o 9 1 1 383.59 263.09 136.56 o -9 2 1 584.97 412.32 253.33 o -8 2 1 184.81 110.48 60.49 o -7 2 1 4393.61 4363.30 268.53 o -6 2 1 636.12 711.97 94.28 o -5 2 1 2096.28 1997.24 157.88 o -4 2 1 22904.65 24761.85 1075.15 o -2 2 1 1135.03 1441.68 168.48 o -1 2 1 17690.58 22831.04 1654.45 o 1 2 1 16984.10 22825.63 744.11 o 2 2 1 1232.95 1429.65 140.11 o 4 2 1 22069.59 26545.70 1601.60 o 5 2 1 2081.81 2028.53 139.27 o 6 2 1 459.63 557.61 85.38 o 7 2 1 4379.50 3942.01 257.30 o 8 2 1 220.74 286.70 89.03 o 9 2 1 572.82 685.13 225.01 o 10 2 1 192.82 19.94 81.55 o -9 3 1 1039.17 1178.68 262.79 o -8 3 1 794.96 881.07 133.75 o -7 3 1 2334.62 2208.51 541.72 o -6 3 1 4793.44 4482.90 291.45 o -5 3 1 9258.98 10026.97 380.18 o -4 3 1 6476.34 6863.92 370.93 o -3 3 1 33259.09 30306.06 1667.59 o -2 3 1 19117.42 21733.39 926.13 o 0 3 1 18977.82 21869.24 1139.91 o 1 3 1 69143.88 57860.18 1458.14 o 2 3 1 19673.80 21629.95 624.23 o 3 3 1 32025.29 30746.83 863.99 o 4 3 1 6532.46 7265.76 432.21 o 5 3 1 8843.34 9429.87 342.36 o 6 3 1 4759.53 4448.81 287.17 o 7 3 1 2524.75 1924.09 366.44 o 8 3 1 729.59 800.80 150.15 o 9 3 1 1061.77 1043.98 226.09 o 10 3 1 167.54 97.17 115.84 o -9 4 1 518.69 663.43 418.15 o -8 4 1 1467.29 1622.90 178.91 o -7 4 1 1189.28 1025.03 165.96 o -3 4 1 8327.50 4942.09 905.68 o -1 4 1 29817.00 34653.68 1455.21 o 0 4 1 15459.31 13111.40 624.59 o 1 4 1 31366.71 34655.55 1244.77 o 3 4 1 8355.74 6129.62 476.33 o 7 4 1 1021.19 726.15 124.11 o 8 4 1 1483.78 1576.21 210.88 o -9 5 1 389.19 67.11 159.20 o -7 5 1 240.05 342.95 94.94 o -6 5 1 1783.70 1980.18 197.39 o -5 5 1 9685.66 8596.99 390.48 o -4 5 1 12970.17 12165.54 562.57 o -3 5 1 27970.49 26491.19 823.73 o -2 5 1 67.96 117.60 57.56 o 2 5 1 184.21 295.14 69.86 o 3 5 1 28321.97 25103.44 816.07 o 4 5 1 12179.61 11806.36 478.39 o 5 5 1 8649.86 8044.34 394.83 o 6 5 1 1844.91 2017.50 200.83 o 7 5 1 319.24 393.94 93.35 o 9 5 1 382.60 485.57 187.87 o -9 6 1 271.10 423.87 196.48 o -8 6 1 184.57 265.78 84.54 o -7 6 1 2269.59 2832.38 238.84 o -6 6 1 3594.13 4185.01 311.99 o -5 6 1 954.95 1105.92 156.95 o -4 6 1 2633.22 2988.86 306.34 o -3 6 1 17009.50 17557.48 734.55 o -2 6 1 2592.70 2159.50 374.96 o -1 6 1 7774.35 6268.13 423.12 o 0 6 1 10072.76 10069.93 322.30 o 1 6 1 7230.27 6849.53 319.46 o 2 6 1 2538.21 2440.21 220.49 o 3 6 1 17563.45 18365.80 585.69 o 4 6 1 2737.20 3383.21 377.11 o 5 6 1 949.06 949.94 133.20 o 6 6 1 3778.29 3828.03 293.44 o 7 6 1 2621.45 3083.69 263.42 o 8 6 1 174.82 210.57 97.03 o 9 6 1 200.52 713.53 355.94 o -9 7 1 226.14 184.80 160.39 o -8 7 1 478.93 499.80 134.24 o -7 7 1 1772.18 2274.19 213.32 o -6 7 1 2369.18 2225.12 218.57 o -5 7 1 3545.64 3237.61 292.76 o -4 7 1 2783.41 2539.58 233.27 o -3 7 1 206.87 350.27 92.89 o -2 7 1 19306.35 18043.04 649.74 o -1 7 1 17257.06 17080.64 1301.38 o 0 7 1 1065.39 1299.49 168.68 o 2 7 1 19173.09 17481.18 552.03 o 3 7 1 275.05 428.88 83.77 o 4 7 1 2317.57 2272.47 197.96 o 5 7 1 3145.74 2905.24 252.41 o 6 7 1 2397.78 2139.90 212.96 o 7 7 1 1818.64 1928.12 206.42 o 8 7 1 372.52 405.99 168.93 o 9 7 1 242.25 812.83 328.51 o -8 8 1 869.68 1037.09 212.82 o -6 8 1 777.04 903.75 140.17 o -5 8 1 6125.11 6812.69 381.83 o -4 8 1 1371.89 1466.96 175.85 o -3 8 1 1825.89 1767.18 193.79 o -2 8 1 9395.82 9090.46 504.75 o -1 8 1 1543.89 1593.52 144.90 o 0 8 1 781.55 862.53 98.41 o 1 8 1 1943.05 2056.34 161.97 o 2 8 1 9285.65 8744.00 386.96 o 3 8 1 1855.55 1721.04 175.78 o 4 8 1 1620.23 1706.31 177.51 o 5 8 1 6429.16 6858.67 358.13 o 6 8 1 865.23 944.50 143.63 o 8 8 1 885.07 1116.31 277.21 o -8 9 1 127.90 138.45 90.71 o -7 9 1 231.11 232.51 81.31 o -6 9 1 1326.75 1680.94 177.48 o -5 9 1 1105.68 1113.74 152.74 o -4 9 1 2088.29 1812.83 194.25 o -3 9 1 339.16 418.45 92.31 o -2 9 1 3274.67 3496.04 283.06 o 2 9 1 3247.40 3393.22 241.93 o 3 9 1 263.60 289.54 68.17 o 4 9 1 2082.28 1826.57 172.97 o 5 9 1 1019.11 936.35 141.31 o 6 9 1 1339.76 1413.01 171.53 o 7 9 1 273.11 305.47 143.12 o -7 10 1 1311.47 1621.43 318.31 o -5 10 1 71.56 192.94 60.98 o -4 10 1 792.25 600.56 134.49 o -3 10 1 3564.77 3409.40 286.17 o -1 10 1 1072.04 948.67 163.92 o 0 10 1 200.23 245.69 94.89 o 1 10 1 1035.26 872.12 154.07 o 3 10 1 3622.25 3510.43 248.09 o 4 10 1 915.38 488.04 106.25 o 5 10 1 65.89 93.24 42.79 o 7 10 1 1292.38 1578.81 450.73 o -7 11 1 101.13 -45.97 77.36 o -6 11 1 689.24 672.26 148.44 o -5 11 1 516.32 815.78 130.39 o -4 11 1 638.03 648.56 118.94 o -3 11 1 3164.46 3279.22 278.76 o -2 11 1 2722.78 2839.27 289.52 o -1 11 1 2434.44 3571.29 1715.18 o 1 11 1 2232.43 2452.25 487.52 o 2 11 1 2806.59 2958.43 333.10 o 3 11 1 3208.35 3136.69 273.15 o 4 11 1 574.79 437.33 99.48 o 5 11 1 671.03 936.21 149.74 o 6 11 1 721.00 693.83 210.18 o 7 11 1 78.21 -16.28 47.19 o -7 12 1 163.91 1127.95 378.56 o -6 12 1 324.21 399.19 109.75 o -5 12 1 550.84 543.57 127.65 o -4 12 1 280.48 393.50 92.54 o -3 12 1 40.22 88.27 49.16 o -2 12 1 2234.27 2676.41 397.12 o -1 12 1 667.78 3001.45 869.00 o 2 12 1 2217.28 2241.51 349.60 o 3 12 1 27.41 17.35 37.91 o 4 12 1 198.09 321.65 111.42 o 6 12 1 288.50 253.01 213.17 o 7 12 1 155.09 824.25 321.61 o -6 13 1 212.52 254.40 110.30 o -5 13 1 444.76 452.29 121.30 o -4 13 1 409.70 210.59 128.89 o -2 13 1 1001.19 2015.49 403.61 o 2 13 1 1075.94 1537.17 403.22 o 4 13 1 450.95 513.96 176.60 o 5 13 1 403.89 577.50 268.37 o 6 13 1 211.81 285.97 188.41 o -5 14 1 34.05 94.22 105.03 o -4 14 1 178.23 154.29 135.57 o -3 14 1 947.80 1479.39 424.06 o -4 15 1 170.01 831.34 315.95 o 4 0 2 182.03 139.03 42.66 o 5 0 2 0.35 26.60 27.72 o 6 0 2 374.17 291.74 65.77 o 7 0 2 3878.48 4039.39 231.92 o 8 0 2 112.17 59.65 51.40 o -8 1 2 74.58 47.10 60.02 o -7 1 2 387.87 355.19 70.13 o -6 1 2 2133.76 2200.79 187.34 o -5 1 2 17328.35 17182.59 557.53 o -4 1 2 11815.12 11400.29 457.83 o -2 1 2 9565.94 9759.59 719.99 o 2 1 2 10334.42 9535.91 840.93 o 4 1 2 12482.35 12149.28 486.49 o 5 1 2 15142.55 14305.77 474.01 o 6 1 2 1973.70 1961.28 177.18 o 7 1 2 445.57 433.55 78.98 o 8 1 2 58.85 16.70 34.52 o 9 1 2 481.13 461.41 187.43 o -8 2 2 3187.31 2519.21 501.15 o -7 2 2 871.78 1040.99 145.55 o -6 2 2 5565.23 5570.80 318.26 o -5 2 2 3221.77 3138.09 207.47 o -4 2 2 22259.64 20933.44 573.44 o -2 2 2 55990.24 71126.20 2305.42 o -1 2 2 4662.74 5279.89 796.34 o 2 2 2 55860.05 72754.05 2365.89 o 4 2 2 25121.87 23681.04 721.79 o 5 2 2 3171.96 3628.76 252.01 o 6 2 2 6442.58 6951.56 320.22 o 7 2 2 841.02 929.76 126.52 o 8 2 2 3032.24 2559.89 298.45 o 9 2 2 305.04 253.01 138.94 o 10 2 2 22.72 6.96 22.26 o -8 3 2 861.50 1185.62 212.68 o -6 3 2 5094.38 5226.08 374.70 o -5 3 2 5227.00 5291.77 283.40 o -3 3 2 6041.15 7110.75 405.91 o -2 3 2 19454.04 23198.03 2228.99 o -1 3 2 27038.84 35028.42 1552.39 o 2 3 2 18719.93 19434.53 2059.02 o 3 3 2 6206.21 6800.35 425.75 o 5 3 2 5015.75 5330.52 312.67 o 6 3 2 4627.02 5003.66 288.33 o 8 3 2 754.21 887.47 179.74 o 10 3 2 525.42 784.40 331.81 o -9 4 2 811.62 1413.20 374.16 o -8 4 2 127.55 211.31 86.00 o -7 4 2 4443.25 4622.50 396.13 o -4 4 2 2375.16 1861.76 158.67 o -3 4 2 33427.38 35951.78 1473.36 o -1 4 2 21054.98 24158.02 1240.57 o 0 4 2 18332.94 14195.28 1181.97 o 1 4 2 21068.19 23161.48 1708.87 o 3 4 2 35421.71 31498.53 890.56 o 4 4 2 2340.35 1575.51 175.67 o 7 4 2 4873.82 5973.80 427.23 o 8 4 2 133.25 194.35 81.79 o 9 4 2 797.47 1025.03 277.15 o -9 5 2 449.74 812.67 272.60 o -7 5 2 299.09 372.51 99.40 o -6 5 2 1798.03 2127.22 233.00 o -5 5 2 7931.10 7523.36 449.27 o -4 5 2 17676.09 15139.35 852.13 o -3 5 2 2784.13 1930.04 407.19 o -2 5 2 5793.49 5371.13 486.54 o 2 5 2 5114.31 3557.49 598.48 o 3 5 2 3014.73 2683.86 271.00 o 4 5 2 16118.71 14134.18 627.04 o 5 5 2 7494.73 6859.34 398.60 o 6 5 2 1876.71 2070.21 240.03 o 7 5 2 348.92 443.84 109.99 o 9 5 2 423.59 663.42 222.29 o -8 6 2 1943.32 3260.07 700.15 o -7 6 2 36.40 41.87 34.57 o -6 6 2 2820.31 2864.98 255.63 o -5 6 2 326.34 225.00 74.51 o -3 6 2 3341.96 4058.33 411.75 o -2 6 2 43611.46 43578.36 1347.71 o -1 6 2 301.46 303.97 63.74 o 0 6 2 50905.10 44495.64 3566.77 o 1 6 2 438.86 454.73 83.73 o 2 6 2 47483.65 42327.39 1183.43 o 3 6 2 3352.13 3258.72 296.59 o 5 6 2 346.26 291.95 80.62 o 6 6 2 3057.98 3059.57 289.51 o 7 6 2 31.85 42.34 31.32 o 8 6 2 1831.19 2319.64 409.41 o -9 7 2 256.89 380.91 229.46 o -8 7 2 132.84 138.03 82.51 o -7 7 2 514.15 633.58 144.62 o -6 7 2 2285.99 2956.46 259.77 o -5 7 2 3975.00 4105.96 326.48 o -4 7 2 4728.51 4712.38 387.51 o -3 7 2 1572.99 1657.82 223.22 o -2 7 2 8455.70 6856.45 1294.81 o 0 7 2 8369.08 9186.33 805.26 o 2 7 2 8011.30 7150.90 412.53 o 3 7 2 1675.93 1664.16 187.16 o 4 7 2 4250.10 4222.69 305.80 o 5 7 2 3683.97 3509.87 308.81 o 6 7 2 2642.10 2997.51 284.77 o 7 7 2 561.57 683.49 136.12 o 8 7 2 112.94 188.53 116.05 o 9 7 2 225.09 -125.42 130.26 o -8 8 2 4.44 -11.10 52.08 o -6 8 2 170.91 260.52 86.10 o -5 8 2 45.46 28.59 38.23 o -3 8 2 10902.13 10688.35 569.46 o -2 8 2 3057.42 2832.41 332.65 o -1 8 2 8341.17 7636.05 849.16 o 0 8 2 154.65 115.46 39.06 o 1 8 2 7622.24 7146.28 385.57 o 2 8 2 3158.85 2685.24 248.01 o 3 8 2 10653.31 9394.54 443.81 o 5 8 2 42.77 54.09 30.02 o 6 8 2 157.96 252.93 81.87 o 8 8 2 4.01 6.18 21.37 o -7 9 2 306.24 365.80 124.57 o -6 9 2 777.98 979.28 176.09 o -5 9 2 2998.98 3394.19 323.95 o -4 9 2 1903.75 2204.91 237.66 o -3 9 2 123.15 178.41 140.50 o -2 9 2 601.03 633.26 135.10 o 1 9 2 3176.28 2889.22 313.95 o 2 9 2 477.43 526.22 107.61 o 4 9 2 2038.52 1876.18 219.65 o 5 9 2 3198.75 3421.74 298.22 o 6 9 2 723.58 744.30 139.01 o 7 9 2 267.77 304.15 145.44 o -7 10 2 35.47 27.56 51.23 o -5 10 2 65.97 40.87 28.82 o -4 10 2 1888.41 2034.31 246.74 o -3 10 2 1674.97 1642.25 219.58 o -1 10 2 2929.50 2582.12 319.69 o 0 10 2 1198.00 1110.21 304.73 o 1 10 2 3030.70 2419.70 287.31 o 2 10 2 7874.89 6929.32 447.36 o 3 10 2 1688.78 1582.16 218.76 o 4 10 2 2040.70 2149.39 257.82 o 5 10 2 65.89 58.62 46.83 o 7 10 2 32.77 97.15 80.50 o -6 11 2 628.49 602.47 194.34 o -5 11 2 1062.67 1055.51 184.25 o -4 11 2 1345.08 1577.43 215.74 o -3 11 2 229.55 337.38 91.72 o -2 11 2 843.37 994.88 205.95 o -1 11 2 1990.19 3160.48 1364.64 o 1 11 2 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