#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:54:36 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108121.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108121 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.7872 _cell_length_b 11.7872 _cell_length_c 16.2851 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file eb5057Comp_4sup6.hkl _cod_data_source_block Comp_4 _shelx_title ' tio15powtMo in P43212 No96' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' 'x+1/2, -y+1/2, -z+1/4' '-x+1/2, y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 397.04 14.52 71.57 o 1 2 0 3697.78 2263.76 381.80 o 2 2 0 92360.08 76079.56 1149.49 o 1 3 0 258.46 496.56 21.16 o 2 3 0 1447.78 1652.22 48.73 o 3 3 0 1309.60 1219.45 35.00 o 0 4 0 10582.11 9818.29 75.67 o 1 4 0 561.29 715.85 22.35 o 2 4 0 1361.35 1154.29 23.94 o 3 4 0 38.28 -9.96 15.69 o 4 4 0 278.91 392.11 25.99 o 1 5 0 1007.99 809.52 21.07 o 2 5 0 2003.86 2318.04 34.29 o 3 5 0 3107.91 3052.43 63.98 o 4 5 0 0.21 25.57 14.67 o 5 5 0 711.58 707.94 40.35 o 0 6 0 862.99 1172.94 33.70 o 1 6 0 1050.29 803.23 23.88 o 2 6 0 606.78 588.47 18.84 o 3 6 0 0.33 4.63 15.48 o 4 6 0 66.53 82.10 13.52 o 5 6 0 886.43 934.85 22.70 o 6 6 0 559.10 554.65 28.08 o 1 7 0 303.93 380.46 14.09 o 2 7 0 447.70 392.99 18.78 o 3 7 0 2312.65 2519.95 52.09 o 4 7 0 11.50 19.65 15.44 o 5 7 0 2318.45 2287.93 28.02 o 6 7 0 626.56 607.60 18.69 o 7 7 0 584.62 576.05 31.62 o 0 8 0 299.46 225.05 25.06 o 1 8 0 2223.17 2136.28 30.16 o 2 8 0 924.34 861.53 16.92 o 3 8 0 3888.81 3510.09 29.46 o 4 8 0 1934.91 1993.36 34.95 o 5 8 0 2224.82 2261.40 32.22 o 6 8 0 0.01 1.59 19.32 o 7 8 0 445.20 457.80 19.85 o 8 8 0 1.13 -1.34 28.25 o 1 9 0 2057.15 2006.65 39.51 o 2 9 0 11.20 39.22 14.21 o 3 9 0 455.77 427.43 17.10 o 4 9 0 0.04 -5.42 18.27 o 5 9 0 4.27 -15.12 17.13 o 6 9 0 3729.42 4076.99 38.00 o 7 9 0 489.11 553.35 21.87 o 8 9 0 98.45 106.87 23.61 o 9 9 0 257.51 268.80 32.90 o 0 10 0 3250.60 3234.86 137.44 o 1 10 0 4004.25 4203.76 35.91 o 2 10 0 491.68 507.05 16.35 o 3 10 0 260.13 275.32 16.27 o 4 10 0 1263.90 1294.31 27.32 o 5 10 0 258.90 299.60 19.61 o 6 10 0 11.27 -6.26 21.04 o 7 10 0 230.65 265.38 22.13 o 8 10 0 338.48 417.45 21.66 o 9 10 0 756.71 914.36 25.53 o 1 11 0 529.40 489.26 20.33 o 2 11 0 35.43 36.53 16.77 o 3 11 0 54.88 43.90 16.43 o 4 11 0 328.91 321.50 20.53 o 5 11 0 349.56 366.21 22.94 o 6 11 0 1698.69 1922.57 44.37 o 7 11 0 108.57 127.90 23.61 o 8 11 0 91.60 80.82 22.35 o 0 12 0 72.23 83.85 24.04 o 1 12 0 2.52 -9.19 16.09 o 2 12 0 761.37 819.23 24.85 o 3 12 0 30.15 33.11 17.85 o 4 12 0 708.11 744.70 30.19 o 5 12 0 8.76 2.92 19.21 o 6 12 0 148.22 127.43 22.16 o 7 12 0 177.34 141.48 24.14 o 1 13 0 203.95 246.73 16.94 o 2 13 0 14.66 34.84 19.56 o 3 13 0 8.51 22.58 18.81 o 4 13 0 866.93 963.66 37.95 o 5 13 0 454.80 531.88 28.94 o 0 14 0 229.83 250.96 29.10 o 1 14 0 3.82 -7.31 18.45 o -1 2 1 8833.02 6858.07 125.44 o 0 2 1 14.52 8.68 24.25 o 1 2 1 8913.47 7257.57 441.83 o 2 2 1 2386.50 1521.28 33.20 o -2 3 1 5139.12 5568.59 96.89 o -1 3 1 3811.81 4482.23 46.43 o 0 3 1 11820.61 13534.23 82.34 o 1 3 1 3806.50 4459.58 52.79 o 2 3 1 5088.46 5496.85 53.12 o 3 3 1 1452.25 1075.34 23.63 o -3 4 1 2781.72 2879.48 45.25 o -2 4 1 483.40 657.20 23.25 o -1 4 1 983.96 1166.10 29.01 o 0 4 1 5987.79 6853.77 40.78 o 1 4 1 1008.55 1124.03 19.90 o 2 4 1 447.44 578.09 16.83 o 3 4 1 2792.13 2919.66 36.83 o 4 4 1 1006.58 985.72 21.74 o -4 5 1 2329.44 2103.38 36.66 o -3 5 1 855.76 752.25 23.84 o -2 5 1 520.79 656.32 21.00 o -1 5 1 1743.17 1454.04 27.64 o 0 5 1 4594.41 3654.08 33.24 o 1 5 1 1744.73 1419.66 25.39 o 2 5 1 535.54 702.44 22.32 o 3 5 1 869.56 737.86 18.33 o 4 5 1 2290.88 2164.17 28.30 o 5 5 1 610.01 639.92 21.56 o -5 6 1 1084.87 1076.84 21.53 o -4 6 1 36.60 48.87 17.70 o -3 6 1 5077.99 5002.84 66.59 o -2 6 1 945.43 895.73 29.96 o -1 6 1 1157.64 1018.61 23.31 o 0 6 1 57.74 68.25 15.64 o 1 6 1 1196.06 1039.64 25.02 o 2 6 1 923.76 832.37 25.58 o 3 6 1 5103.56 4638.43 75.04 o 4 6 1 34.08 41.24 13.31 o 5 6 1 1128.68 1099.90 23.29 o 6 6 1 1730.03 1741.18 34.61 o -6 7 1 14.40 -2.59 16.54 o -5 7 1 11.90 18.28 16.20 o -4 7 1 1520.29 1339.88 33.70 o -3 7 1 284.23 308.86 18.77 o -2 7 1 3009.02 2960.92 32.54 o -1 7 1 3332.20 3272.61 31.39 o 0 7 1 1936.45 1645.79 25.84 o 1 7 1 3326.85 3106.13 62.43 o 2 7 1 3007.09 2973.81 51.24 o 3 7 1 280.11 294.11 16.98 o 4 7 1 1474.92 1262.50 23.66 o 5 7 1 10.08 22.23 13.55 o 6 7 1 11.42 1.99 14.85 o 7 7 1 260.57 274.69 20.05 o -7 8 1 31.16 36.43 17.84 o -6 8 1 544.04 529.02 19.13 o -5 8 1 395.91 471.43 25.30 o -4 8 1 1168.63 1114.91 28.56 o -3 8 1 598.21 683.94 21.74 o -2 8 1 2091.60 1898.09 27.46 o -1 8 1 1197.15 1147.70 19.04 o 0 8 1 11345.84 11594.21 120.51 o 1 8 1 1224.75 1118.31 26.94 o 2 8 1 2064.41 1870.30 35.74 o 3 8 1 565.15 608.05 23.30 o 4 8 1 1153.07 971.90 18.02 o 5 8 1 407.77 410.75 18.41 o 6 8 1 537.07 535.58 18.77 o 7 8 1 34.56 55.97 15.56 o 8 8 1 1218.78 1221.64 22.75 o -8 9 1 23.26 31.85 18.01 o -7 9 1 207.08 203.57 20.97 o -6 9 1 136.55 129.21 21.48 o -5 9 1 252.62 267.99 23.23 o -4 9 1 310.86 374.83 21.62 o -3 9 1 746.59 763.49 21.04 o -2 9 1 4611.21 4615.58 63.97 o -1 9 1 420.24 403.66 17.98 o 0 9 1 688.86 787.51 20.24 o 1 9 1 404.22 387.25 16.55 o 2 9 1 4564.06 4576.73 50.05 o 3 9 1 734.66 674.50 16.81 o 4 9 1 312.03 332.60 16.71 o 5 9 1 253.51 282.81 16.09 o 6 9 1 137.91 140.87 20.20 o 7 9 1 203.44 231.90 19.72 o 8 9 1 22.59 25.92 20.92 o 9 9 1 160.80 192.57 20.25 o -9 10 1 96.01 100.21 23.21 o -8 10 1 892.98 925.63 28.73 o -7 10 1 461.22 458.20 22.37 o -6 10 1 960.44 971.21 24.99 o -5 10 1 102.29 103.76 20.19 o -4 10 1 2339.19 2606.08 40.06 o -3 10 1 104.04 96.77 15.45 o -2 10 1 2734.38 2995.67 34.08 o -1 10 1 510.76 532.92 17.80 o 0 10 1 355.72 336.32 17.18 o 1 10 1 522.88 533.23 19.69 o 2 10 1 2746.66 2894.30 29.42 o 3 10 1 106.72 107.87 15.13 o 4 10 1 2311.56 2326.30 64.02 o 5 10 1 104.03 108.98 16.97 o 6 10 1 977.51 1039.32 27.21 o 7 10 1 468.46 561.18 23.84 o 8 10 1 896.26 1003.62 35.40 o 9 10 1 95.42 88.90 22.84 o -8 11 1 378.44 424.12 26.70 o -7 11 1 6.01 -0.36 19.18 o -6 11 1 522.38 628.22 22.44 o -5 11 1 1.58 -20.55 20.55 o -4 11 1 1530.13 1616.69 45.29 o -3 11 1 9.89 27.51 17.27 o -2 11 1 986.90 1060.07 24.00 o -1 11 1 25.29 -7.74 17.13 o 0 11 1 166.13 158.90 17.35 o 1 11 1 27.46 30.71 17.93 o 2 11 1 999.63 1013.71 22.13 o 3 11 1 8.70 8.08 16.64 o 4 11 1 1515.58 1521.26 24.91 o 5 11 1 1.78 15.45 18.43 o 6 11 1 513.52 568.55 23.53 o 7 11 1 4.96 -10.54 19.75 o 8 11 1 375.01 368.95 25.34 o -7 12 1 310.59 351.18 24.11 o -6 12 1 953.71 935.78 28.03 o -5 12 1 72.39 78.82 21.72 o -4 12 1 250.65 211.59 22.73 o -3 12 1 99.03 108.35 17.72 o -2 12 1 118.07 68.36 18.53 o -1 12 1 24.73 26.13 18.10 o 0 12 1 222.94 248.28 16.85 o 1 12 1 26.07 27.04 15.96 o 2 12 1 123.69 132.47 16.96 o 3 12 1 100.21 84.28 18.04 o 4 12 1 251.52 266.46 18.67 o 5 12 1 78.74 84.95 21.88 o 6 12 1 958.13 1105.39 27.47 o 7 12 1 308.66 389.70 25.23 o -5 13 1 19.62 2.32 23.50 o -4 13 1 304.02 286.37 25.18 o -3 13 1 175.93 213.12 20.02 o -2 13 1 118.32 100.83 17.01 o -1 13 1 104.51 106.44 19.34 o 0 13 1 174.95 164.09 22.60 o 1 13 1 105.74 109.83 17.87 o 2 13 1 114.64 91.48 18.65 o 3 13 1 178.26 150.98 18.46 o 4 13 1 301.19 310.94 26.00 o 5 13 1 23.03 38.72 22.17 o -1 14 1 8.55 -6.04 19.71 o 0 14 1 39.10 53.81 18.53 o 1 14 1 7.79 27.02 20.71 o 0 1 2 44.80 -3.68 31.89 o 1 1 2 83.43 20.91 25.09 o -1 2 2 5730.08 5480.41 67.72 o 0 2 2 2104.96 2507.78 55.77 o 1 2 2 5851.29 5330.87 58.33 o 2 2 2 9216.49 7902.33 111.87 o -2 3 2 3256.92 3346.61 53.42 o -1 3 2 3867.05 4053.05 57.27 o 0 3 2 13219.38 12110.60 64.67 o 1 3 2 3851.51 3997.55 45.62 o 2 3 2 3319.06 3216.05 36.23 o 3 3 2 3.19 -0.31 15.42 o -3 4 2 1117.23 1085.51 25.69 o -2 4 2 2672.81 2861.49 41.80 o -1 4 2 3510.82 3331.21 37.82 o 0 4 2 1148.39 1301.58 28.79 o 1 4 2 3487.24 3367.23 37.13 o 2 4 2 2793.65 2890.31 34.15 o 3 4 2 1114.54 1076.98 21.63 o 4 4 2 518.39 761.29 22.81 o -4 5 2 2199.95 2039.20 28.79 o -3 5 2 927.73 755.83 29.52 o -2 5 2 77.30 81.48 22.92 o -1 5 2 3234.46 3449.47 41.36 o 0 5 2 689.70 618.29 23.05 o 1 5 2 3278.26 3389.05 50.62 o 2 5 2 72.51 72.79 14.14 o 3 5 2 931.83 718.93 21.84 o 4 5 2 2252.06 2054.18 51.42 o 5 5 2 6.83 6.56 14.42 o -5 6 2 164.12 182.43 17.14 o -4 6 2 790.49 709.51 22.48 o -3 6 2 1581.75 1726.05 39.04 o -2 6 2 1363.82 1169.23 27.30 o -1 6 2 2426.75 2567.86 34.01 o 0 6 2 3232.92 3292.45 39.00 o 1 6 2 2412.79 2611.52 56.37 o 2 6 2 1390.99 1169.79 24.99 o 3 6 2 1557.35 1610.56 34.18 o 4 6 2 792.14 714.26 20.41 o 5 6 2 180.39 159.84 13.57 o 6 6 2 1372.03 1309.05 22.87 o -6 7 2 535.28 467.28 19.24 o -5 7 2 52.07 54.34 18.90 o -4 7 2 1437.83 1459.67 32.88 o -3 7 2 641.88 597.06 26.04 o -2 7 2 1008.45 1068.83 25.64 o -1 7 2 94.38 78.28 17.91 o 0 7 2 5.03 36.70 16.29 o 1 7 2 95.68 93.34 14.21 o 2 7 2 978.11 1018.66 22.13 o 3 7 2 641.41 551.51 17.69 o 4 7 2 1479.74 1442.99 30.22 o 5 7 2 56.15 52.25 14.42 o 6 7 2 541.72 460.53 16.94 o 7 7 2 190.56 172.75 17.06 o -7 8 2 646.30 672.03 19.75 o -6 8 2 1844.36 1879.36 28.60 o -5 8 2 944.84 842.92 23.54 o -4 8 2 7.33 25.17 20.40 o -3 8 2 209.66 226.20 21.04 o -2 8 2 3633.73 3328.56 83.26 o -1 8 2 3139.09 2993.99 37.70 o 0 8 2 70.70 85.46 15.22 o 1 8 2 3143.78 2903.81 32.98 o 2 8 2 3618.26 3532.74 30.70 o 3 8 2 200.62 203.26 14.61 o 4 8 2 7.10 12.40 14.26 o 5 8 2 913.90 799.91 16.52 o 6 8 2 1843.65 1796.45 23.29 o 7 8 2 644.72 670.20 18.53 o 8 8 2 995.92 1046.39 22.96 o -8 9 2 713.42 779.55 26.46 o -7 9 2 14.22 12.04 19.81 o -6 9 2 419.21 466.64 21.39 o -5 9 2 802.86 795.87 30.12 o -4 9 2 935.43 1025.00 25.10 o -3 9 2 2025.39 1928.00 32.84 o -2 9 2 264.72 252.13 18.88 o -1 9 2 503.96 532.12 20.62 o 0 9 2 64.20 49.45 14.60 o 1 9 2 490.68 466.43 17.05 o 2 9 2 262.77 279.26 15.57 o 3 9 2 2039.60 1956.76 29.39 o 4 9 2 918.19 1014.18 19.16 o 5 9 2 805.63 793.08 23.62 o 6 9 2 424.49 456.45 16.81 o 7 9 2 14.93 6.16 16.71 o 8 9 2 713.86 834.77 20.67 o 9 9 2 94.85 97.38 19.86 o -9 10 2 358.02 380.37 27.07 o -8 10 2 233.21 244.55 22.61 o -7 10 2 1679.38 1927.17 35.78 o -6 10 2 116.10 151.59 19.67 o -5 10 2 551.68 490.62 25.17 o -4 10 2 1644.87 1649.88 38.40 o -3 10 2 1654.56 1847.74 40.79 o -2 10 2 381.69 376.61 19.85 o -1 10 2 343.20 336.67 17.83 o 0 10 2 1843.12 1801.44 27.86 o 1 10 2 335.81 297.24 15.75 o 2 10 2 378.12 375.72 19.85 o 3 10 2 1638.82 1781.77 25.21 o 4 10 2 1652.28 1695.91 26.33 o 5 10 2 542.57 502.28 19.19 o 6 10 2 117.70 134.29 16.71 o 7 10 2 1672.18 1882.84 26.70 o 8 10 2 230.65 297.03 22.42 o 9 10 2 361.47 390.65 21.95 o -8 11 2 316.15 374.14 24.31 o -7 11 2 536.92 537.94 23.70 o -6 11 2 259.48 283.00 23.23 o -5 11 2 11.59 -23.86 23.86 o -4 11 2 4.22 17.23 21.96 o -3 11 2 259.10 271.68 17.97 o -2 11 2 361.19 400.72 17.11 o -1 11 2 466.50 467.06 20.85 o 0 11 2 20.46 17.12 16.01 o 1 11 2 475.50 564.83 22.31 o 2 11 2 354.74 385.06 17.75 o 3 11 2 265.09 287.90 20.75 o 4 11 2 5.71 4.30 17.70 o 5 11 2 9.20 17.47 19.20 o 6 11 2 251.68 263.01 25.15 o 7 11 2 544.86 563.61 25.54 o 8 11 2 315.57 351.71 24.81 o -7 12 2 141.12 140.56 26.89 o -6 12 2 99.52 90.92 19.24 o -5 12 2 394.73 447.91 22.31 o -4 12 2 279.85 296.69 23.96 o -3 12 2 677.77 811.45 25.98 o -2 12 2 718.92 768.44 17.92 o -1 12 2 273.74 306.24 19.60 o 0 12 2 503.29 555.17 18.24 o 1 12 2 270.63 307.94 20.07 o 2 12 2 713.59 810.77 26.60 o 3 12 2 666.62 776.10 20.68 o 4 12 2 276.09 328.74 18.61 o 5 12 2 391.96 476.20 23.51 o 6 12 2 97.36 96.10 22.63 o 7 12 2 139.33 138.21 25.75 o -5 13 2 154.53 139.90 23.39 o -4 13 2 56.42 74.20 22.72 o -3 13 2 182.17 215.52 20.80 o -2 13 2 363.50 373.34 19.12 o -1 13 2 399.85 484.31 21.35 o 0 13 2 36.97 16.25 21.04 o 1 13 2 406.13 443.76 21.60 o 2 13 2 368.43 407.63 20.31 o 3 13 2 187.57 232.35 19.57 o 4 13 2 54.21 53.92 19.45 o 5 13 2 161.61 138.55 21.98 o 0 1 3 15988.23 15942.91 605.67 o 1 1 3 9375.07 11044.28 1123.84 o -1 2 3 3237.64 2941.65 127.88 o 0 2 3 1548.86 1690.19 36.67 o 1 2 3 3257.22 3153.24 58.64 o 2 2 3 1298.78 1518.04 38.06 o -2 3 3 3359.52 2846.44 53.26 o -1 3 3 6115.85 6965.69 71.90 o 0 3 3 338.31 335.38 21.14 o 1 3 3 6111.10 6575.94 79.33 o 2 3 3 3400.24 2806.50 34.22 o 3 3 3 1276.13 1069.03 30.88 o -3 4 3 1058.92 1071.46 33.08 o -2 4 3 2142.45 2169.95 35.80 o -1 4 3 9298.49 8866.17 57.05 o 0 4 3 1933.22 1687.80 33.87 o 1 4 3 9278.66 8469.20 111.13 o 2 4 3 2094.79 2170.89 45.92 o 3 4 3 1030.34 1011.76 18.28 o 4 4 3 214.86 108.97 14.45 o -4 5 3 893.71 846.91 22.39 o -3 5 3 251.80 243.73 22.57 o -2 5 3 2479.78 2267.86 36.27 o -1 5 3 3263.04 3240.62 34.75 o 0 5 3 2918.03 2911.63 40.59 o 1 5 3 3301.97 3214.85 37.55 o 2 5 3 2577.79 2232.58 31.38 o 3 5 3 244.71 212.13 13.54 o 4 5 3 888.32 821.32 19.78 o 5 5 3 222.54 170.23 14.98 o -5 6 3 55.23 66.60 13.56 o -4 6 3 416.31 398.99 23.44 o -3 6 3 1527.23 1654.08 29.71 o -2 6 3 2496.80 2328.80 36.18 o -1 6 3 783.38 802.75 30.33 o 0 6 3 4361.20 4284.46 41.21 o 1 6 3 767.36 777.62 28.44 o 2 6 3 2536.01 2378.14 42.72 o 3 6 3 1506.10 1510.08 23.81 o 4 6 3 439.13 380.63 13.45 o 5 6 3 61.22 70.93 14.54 o 6 6 3 1568.79 1383.19 22.08 o -6 7 3 2288.37 2366.95 35.22 o -5 7 3 326.18 334.02 18.54 o -4 7 3 398.91 429.36 20.13 o -3 7 3 316.82 242.07 27.05 o -2 7 3 936.27 808.62 23.58 o -1 7 3 589.92 494.89 25.21 o 0 7 3 48.18 21.05 19.60 o 1 7 3 578.14 479.63 21.21 o 2 7 3 932.27 732.50 21.89 o 3 7 3 311.03 222.36 13.68 o 4 7 3 389.61 391.54 15.73 o 5 7 3 329.01 318.17 15.42 o 6 7 3 2311.82 2229.66 48.34 o 7 7 3 43.84 34.42 17.88 o -7 8 3 31.56 42.51 18.74 o -6 8 3 1686.00 1801.21 41.17 o -5 8 3 1837.74 1810.28 32.67 o -4 8 3 663.89 681.67 25.06 o -3 8 3 1886.13 1882.64 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