#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218900.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_2218900_Fobs loop_ _publ_author_name 'Zavodnik, Valery E.' 'Ivanov, Sergey A.' 'Stash, Adam I.' _publ_section_title ; The \d-phase of SrTeO~3~ at 780K ; _journal_coeditor_code BR2075 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i52 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.450 _cell_angle_gamma 90.000 _cell_length_a 28.4380 _cell_length_b 5.9500 _cell_length_c 15.5500 _exptl_crystal_F_000 2736.00 _reflns_d_resolution_high 0.9301 _[local]_cod_data_source_file br2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SrTeO3 at 780k in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1474.82 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 2493.50 1371.68 3878.07 o 4 0 0 1069.01 1514.84 4290.83 o 6 0 0 71152.98 74907.47 1946.30 o 8 0 0 1196526.88 1177212.00 22392.30 o 10 0 0 25369.49 24036.79 6092.31 o 12 0 0 14423.19 10327.36 2503.91 o 14 0 0 1028.80 3728.40 5938.50 o 16 0 0 169449.36 165341.50 2757.46 o 18 0 0 196.60 3337.34 6271.45 o 20 0 0 6098.09 6943.88 6098.79 o 22 0 0 2971.85 2412.24 6822.64 o 24 0 0 3907.47 8589.64 7080.03 o 1 1 0 3470.06 4515.61 5910.61 o 3 1 0 7452.44 9336.38 2168.36 o 5 1 0 8982.67 12467.30 1138.06 o 7 1 0 5037.28 3367.25 4751.63 o 9 1 0 40032.46 40069.49 1352.76 o 11 1 0 2828.41 1979.41 5527.82 o 13 1 0 38244.29 38564.71 1054.44 o 15 1 0 12753.88 12569.63 925.64 o 17 1 0 53281.26 58231.51 2146.04 o 19 1 0 12275.68 10729.36 6422.00 o 21 1 0 17270.45 18285.83 1090.71 o 23 1 0 5007.40 2985.36 8206.26 o 25 1 0 21567.69 21637.50 6255.80 o 0 2 0 2175108.25 2035313.25 44443.76 o 2 2 0 1161.21 2216.23 5797.42 o 4 2 0 1122.93 1987.14 5513.71 o 6 2 0 487.40 6768.35 4905.33 o 8 2 0 1337910.50 1353585.38 81416.50 o 10 2 0 14157.95 13194.27 886.81 o 12 2 0 4984.21 1697.92 4801.09 o 14 2 0 4562.77 4888.50 5905.49 o 16 2 0 90556.91 96739.09 2074.63 o 18 2 0 13.49 2186.23 6184.46 o 20 2 0 4473.47 5009.67 6677.75 o 22 2 0 5663.31 10837.02 8164.83 o 24 2 0 3998.09 6105.30 7471.90 o 1 3 0 1199.48 1959.41 5543.92 o 3 3 0 556.56 4859.24 6226.81 o 5 3 0 4364.08 7902.76 6427.55 o 7 3 0 2779.12 12335.97 8510.90 o 9 3 0 27534.62 28501.57 2406.77 o 11 3 0 1960.29 7654.84 7718.04 o 13 3 0 19617.12 21100.99 1060.74 o 15 3 0 7669.35 6429.82 2317.58 o 17 3 0 30732.17 25160.34 5024.77 o 19 3 0 5079.71 2434.50 6880.09 o 21 3 0 9613.70 10471.70 2412.21 o 0 4 0 999758.94 1011272.31 20977.24 o 2 4 0 4415.36 4514.68 6619.58 o 4 4 0 29.62 3913.52 10807.18 o 6 4 0 3760.12 2805.53 7353.69 o 8 4 0 349111.91 344042.97 17572.63 o 10 4 0 8213.97 11947.48 6783.96 o 12 4 0 2881.88 2508.06 6897.64 o 14 4 0 409.05 5484.08 7530.88 o 16 4 0 51726.46 52069.89 1752.31 o 18 4 0 1.98 2497.24 7060.12 o 20 4 0 1274.22 2543.20 7190.96 o 1 5 0 968.79 2923.24 8046.50 o 3 5 0 14.81 1267.90 1287.44 o 5 5 0 1704.08 7807.61 9761.17 o 7 5 0 1537.99 3217.64 7959.38 o 9 5 0 7754.58 19330.70 9307.39 o 11 5 0 434.09 6140.50 7544.82 o 13 5 0 6406.72 7572.90 1937.40 o 15 5 0 3768.87 5881.76 1378.00 o 0 6 0 181377.64 174779.78 3065.79 o 2 6 0 1492.97 2657.69 7499.19 o 4 6 0 21.35 8634.39 9024.62 o 6 6 0 307.36 3352.22 8747.88 o 8 6 0 105127.77 110889.80 4366.82 o -26 0 1 38.54 2601.55 10402.29 o -24 0 1 17815.02 19773.36 1786.16 o -22 0 1 22151.65 19377.84 1927.77 o -20 0 1 46504.13 46704.46 1986.21 o -18 0 1 6541.75 2121.32 8487.24 o -16 0 1 224680.39 226357.58 6008.57 o -14 0 1 3398.28 1820.95 7285.76 o -12 0 1 31387.31 29666.57 1524.79 o -10 0 1 19578.25 18200.32 1481.01 o -8 0 1 160363.86 154721.00 5578.43 o -6 0 1 2629.49 1848.65 7400.51 o -4 0 1 2120.82 1854.66 7408.85 o -2 0 1 12584.82 8208.92 13035.03 o 0 0 1 4952.28 6189.04 6617.37 o 2 0 1 10165.02 9933.64 1194.79 o 4 0 1 24276.29 23452.30 1408.24 o 6 0 1 155873.70 166200.44 5846.84 o 8 0 1 11317.36 1808.16 7230.69 o 10 0 1 53695.63 54715.86 1860.84 o 12 0 1 139.72 1716.72 6861.00 o 14 0 1 31382.33 31562.44 1508.49 o 16 0 1 62.61 7477.03 8179.41 o 18 0 1 50515.45 52476.80 1825.33 o 20 0 1 2268.07 2311.32 9245.29 o 22 0 1 920.94 2395.60 9578.48 o 24 0 1 1811.22 3680.78 14717.23 o -25 1 1 6115.71 7295.59 1683.60 o -23 1 1 27899.39 27547.46 1808.23 o -21 1 1 24277.33 23339.13 1717.84 o -19 1 1 34076.20 36867.22 1781.30 o -17 1 1 21074.54 21052.68 1541.21 o -15 1 1 114103.34 120878.32 3162.24 o -13 1 1 46760.66 49841.84 1649.34 o -11 1 1 54081.40 58124.36 1679.97 o -9 1 1 8559.17 7113.71 6968.45 o -7 1 1 75534.30 76409.34 2390.81 o -5 1 1 29608.29 25931.62 1457.69 o -3 1 1 318.00 1504.87 6015.57 o -1 1 1 695.66 1538.30 6145.37 o 1 1 1 23187.04 23519.98 1315.95 o 3 1 1 134298.69 132311.23 4821.35 o 5 1 1 151.02 2507.41 10029.62 o 7 1 1 1045.33 1854.16 7412.72 o 9 1 1 93303.06 85111.45 2185.83 o 11 1 1 940.34 1705.01 6814.14 o 13 1 1 3867.76 5631.62 7434.92 o 15 1 1 9262.51 14301.15 4837.70 o 17 1 1 31535.04 35034.23 1637.81 o 19 1 1 25073.71 27403.69 1639.35 o 21 1 1 7130.18 10205.96 10070.56 o 23 1 1 1789.90 2427.04 9702.27 o -24 2 1 15444.11 2714.36 10857.44 o -22 2 1 11717.88 9736.11 10171.79 o -20 2 1 35058.97 35876.80 1728.15 o -18 2 1 2046.06 2175.94 8697.87 o -16 2 1 119121.62 124344.41 3312.59 o -14 2 1 8918.11 10181.84 2535.65 o -12 2 1 37899.41 40838.24 1512.96 o -10 2 1 12897.51 14157.70 1211.22 o -8 2 1 208423.75 222375.23 6890.19 o -6 2 1 4987.06 1628.88 6521.39 o -4 2 1 152.73 2073.81 8299.15 o -2 2 1 2091.71 1673.77 6689.21 o 0 2 1 110.21 1891.34 7567.31 o 2 2 1 2827.73 3691.08 14772.16 o 4 2 1 9447.11 9848.32 1183.68 o 6 2 1 73961.59 68697.01 2201.55 o 8 2 1 7158.90 7683.49 1884.08 o 10 2 1 46505.90 45860.48 1550.83 o 12 2 1 8193.05 1874.21 7492.92 o 14 2 1 34292.81 38117.60 1602.72 o 16 2 1 198.71 2982.19 11932.68 o 18 2 1 44429.83 42869.00 1760.02 o 20 2 1 79.18 3882.72 15528.90 o 22 2 1 820.95 2538.82 10163.12 o -23 3 1 15641.71 15177.19 10488.42 o -21 3 1 11763.17 12448.22 1507.21 o -19 3 1 17950.86 9203.86 9616.07 o -17 3 1 11981.63 13104.31 1462.14 o -15 3 1 62612.68 64338.16 1839.81 o -13 3 1 10187.15 2072.50 8295.89 o -11 3 1 21597.00 20541.31 1346.91 o -9 3 1 8057.63 10336.72 6774.70 o -7 3 1 23985.83 27603.60 1339.33 o -5 3 1 12143.93 6230.43 7086.28 o -3 3 1 1457.71 7893.45 6814.30 o -1 3 1 187.43 2421.07 9690.18 o 1 3 1 1518.15 2279.94 9111.92 o 3 3 1 47089.53 46122.70 2543.81 o 5 3 1 20.36 5650.44 7898.84 o 7 3 1 118.37 1887.41 7543.75 o 9 3 1 61215.52 72579.09 1895.33 o 11 3 1 1632.04 3961.39 15849.50 o 13 3 1 2822.11 2177.95 8705.93 o 15 3 1 5120.26 5305.88 1375.53 o 17 3 1 16547.88 11411.68 9466.55 o 19 3 1 13459.61 2529.78 10125.02 o 21 3 1 5119.92 7401.36 9616.66 o -20 4 1 18194.28 17146.77 10369.32 o -18 4 1 1240.06 2450.56 757.34 o -16 4 1 59010.27 62194.92 1835.22 o -14 4 1 1724.38 2026.79 8107.17 o -12 4 1 17022.77 17870.25 1472.18 o -10 4 1 3205.53 7838.76 7930.98 o -8 4 1 47383.52 44258.25 1613.14 o -6 4 1 587.68 1912.94 7645.88 o -4 4 1 681.67 1932.57 7734.20 o -2 4 1 2690.48 1954.28 7813.21 o 0 4 1 4797.24 2152.61 8608.49 o 2 4 1 1581.66 3382.59 13528.39 o 4 4 1 6888.34 4566.49 18269.87 o 6 4 1 32066.81 32740.45 2097.46 o 8 4 1 1281.57 2668.36 10685.21 o 10 4 1 15693.13 16560.38 1617.37 o 12 4 1 684.42 2381.86 9531.35 o 14 4 1 11058.73 2504.16 10016.64 o 16 4 1 46.16 2438.71 9754.85 o 18 4 1 16208.85 16358.96 1621.18 o -17 5 1 5371.66 2423.30 9685.37 o -15 5 1 17063.73 7089.38 9864.69 o -13 5 1 1115.46 3592.44 14367.78 o -11 5 1 6079.62 2427.31 9709.23 o -9 5 1 2630.84 4822.81 8707.75 o -7 5 1 12986.20 16464.51 9035.95 o -5 5 1 8194.24 8432.39 1887.82 o -3 5 1 890.50 2132.70 8526.86 o -1 5 1 114.79 3260.78 13035.27 o 1 5 1 3655.59 8131.16 9545.87 o 3 5 1 15953.59 14377.52 15755.41 o 5 5 1 17.45 12599.68 23319.81 o 7 5 1 310.09 3849.39 15379.89 o 9 5 1 14995.92 11244.25 13846.78 o 11 5 1 346.19 3947.49 15791.91 o 13 5 1 1295.51 2772.33 11101.08 o 15 5 1 861.26 2787.99 11148.04 o -8 6 1 17239.27 2539.76 10166.90 o -6 6 1 108.67 2309.23 9236.91 o -4 6 1 423.36 8530.67 10239.54 o -2 6 1 1059.24 2409.34 9641.29 o 0 6 1 1573.74 10657.73 15358.75 o 2 6 1 189.89 3162.69 12650.74 o 4 6 1 999.73 28498.05 17807.12 o 6 6 1 7453.40 6781.66 27134.50 o -26 0 2 9106.66 8612.86 11032.47 o -24 0 2 2322.23 8166.14 9975.17 o -22 0 2 18.69 3039.07 12160.20 o -20 0 2 15723.55 2357.43 9425.78 o -18 0 2 6466.36 16713.59 10775.43 o -16 0 2 68580.54 70567.49 2028.02 o -14 0 2 420.79 2191.54 8760.29 o -12 0 2 9304.61 2023.74 8104.77 o -10 0 2 12326.81 12764.45 3116.01 o -8 0 2 229474.31 211377.94 7630.88 o -6 0 2 599.51 2158.29 8635.11 o -4 0 2 319.68 9129.40 12400.13 o -2 0 2 7698.36 5426.10 1412.52 o 0 0 2 7416.65 9938.20 2366.71 o 2 0 2 289.78 3747.45 6670.85 o 4 0 2 86970.16 86924.87 3302.99 o 6 0 2 55993.71 59679.22 1836.92 o 8 0 2 27777.66 30247.52 1339.97 o 10 0 2 128.24 1775.58 7100.35 o 12 0 2 66954.12 65471.62 1752.55 o 14 0 2 37253.36 37141.18 1569.57 o 16 0 2 22456.26 23626.21 1519.58 o 18 0 2 150.72 2109.11 8442.33 o 20 0 2 36982.82 41051.15 1694.75 o 22 0 2 5302.47 2464.52 9854.17 o -27 1 2 273.54 2250.38 1585.27 o -25 1 2 27174.65 30848.32 1857.22 o -23 1 2 1892.75 2399.59 9592.47 o -21 1 2 677.44 9099.72 9450.92 o -19 1 2 229.31 5740.72 8234.38 o -17 1 2 65639.18 67704.58 1958.52 o -15 1 2 14002.28 14412.50 1395.71 o -13 1 2 51285.35 51048.32 1634.10 o -11 1 2 20964.98 20347.94 1345.40 o -9 1 2 20856.58 20471.84 1373.17 o -7 1 2 70546.31 67139.82 2431.80 o -5 1 2 17948.08 16933.49 1495.46 o -3 1 2 39658.73 33896.69 2094.04 o -1 1 2 29813.20 28277.82 1922.71 o 1 1 2 136.07 1591.16 6358.77 o 3 1 2 119936.65 123493.95 4608.46 o 5 1 2 9849.73 9485.97 6747.37 o 7 1 2 6511.67 1683.93 6729.83 o 9 1 2 117400.22 120514.54 3388.28 o 11 1 2 93020.71 89702.43 2140.37 o 13 1 2 49642.20 52073.12 1648.90 o 15 1 2 2497.09 2019.01 8070.15 o 17 1 2 44069.52 40101.23 1707.06 o 19 1 2 8203.22 2288.13 9144.66 o 21 1 2 23346.06 23939.50 1594.00 o 23 1 2 4339.77 16715.53 10550.46 o -26 2 2 9138.22 10863.61 11075.55 o -24 2 2 1955.48 2507.50 10028.02 o -22 2 2 28.68 2354.35 9417.39 o -20 2 2 10920.59 12305.19 2957.56 o -18 2 2 819.67 2109.15 8438.58 o -16 2 2 61905.75 63296.93 1836.23 o -14 2 2 9.81 2071.83 8293.19 o -12 2 2 12851.72 12777.08 1266.13 o -10 2 2 574.12 1681.44 6721.83 o -8 2 2 76792.77 71483.74 2139.02 o -6 2 2 1842.97 2421.30 9689.14 o -4 2 2 3951.22 1615.07 6468.15 o -2 2 2 1104.64 4155.71 6835.92 o 0 2 2 19028.26 18465.56 1245.31 o 2 2 2 9517.87 1576.30 6305.19 o 4 2 2 6235.01 6900.44 1632.87 o 6 2 2 34947.54 33994.29 1387.36 o 8 2 2 13635.21 13497.96 1199.43 o 10 2 2 137.26 1924.69 7692.86 o 12 2 2 91664.14 93475.40 2294.62 o 14 2 2 23544.38 21791.31 1519.64 o 16 2 2 16191.01 13001.86 8950.55 o 18 2 2 22.46 6050.67 8220.60 o 20 2 2 20944.51 12203.61 10715.70 o 22 2 2 2726.55 1177.25 1514.72 o -23 3 2 962.97 3568.88 14279.43 o -21 3 2 355.22 2415.19 9666.64 o -19 3 2 118.62 2974.33 11895.37 o -17 3 2 41213.78 39548.20 1730.50 o -15 3 2 5355.89 9752.51 2140.84 o -13 3 2 28210.25 30359.96 1510.14 o -11 3 2 15340.98 15888.69 1309.33 o -9 3 2 7824.49 9033.56 2182.34 o -7 3 2 30700.87 32807.09 1377.03 o -5 3 2 4251.64 2733.49 10935.93 o -3 3 2 7941.12 1748.70 6988.92 o -1 3 2 9416.52 8669.48 6704.76 o 1 3 2 172.52 3139.15 12562.49 o 3 3 2 41427.81 37571.29 1501.44 o 5 3 2 3456.66 1634.52 6543.98 o 7 3 2 6569.29 1772.06 7090.20 o 9 3 2 58746.30 62184.63 1761.31 o 11 3 2 45244.73 43499.79 1689.62 o 13 3 2 35856.32 35064.48 1653.65 o 15 3 2 1447.41 2122.92 8501.48 o 17 3 2 23847.40 24617.49 1590.12 o 19 3 2 4641.98 2393.84 9575.38 o -20 4 2 7669.64 13386.85 9974.40 o -18 4 2 1545.85 3255.01 13020.03 o -16 4 2 19546.96 16559.45 1483.99 o -14 4 2 8.12 6613.75 10722.09 o -12 4 2 3656.12 10668.27 4136.24 o -10 4 2 2709.06 1973.89 7901.44 o -8 4 2 41351.35 41344.93 1608.93 o -6 4 2 37.10 4910.78 8371.67 o -4 4 2 184.23 2654.54 10614.24 o -2 4 2 547.95 1999.27 7999.04 o 0 4 2 4899.77 2364.54 9456.20 o 2 4 2 385.24 4583.18 18317.04 o 4 4 2 16822.15 16497.00 10957.43 o 6 4 2 3660.88 2293.78 9171.19 o 8 4 2 4079.60 6316.28 1540.32 o 10 4 2 67.99 6240.99 8854.32 o 12 4 2 23106.41 9847.08 9911.86 o 14 4 2 4976.25 2484.14 9948.33 o 16 4 2 6836.55 6143.86 10123.34 o -17 5 2 10224.17 18693.90 10736.34 o -15 5 2 1320.37 2354.42 9419.64 o -13 5 2 7722.33 7751.18 1795.53 o -11 5 2 2598.44 5562.51 9290.47 o -9 5 2 4440.08 2199.61 8802.34 o -7 5 2 4312.32 7318.93 8500.16 o -5 5 2 1607.44 2107.23 8434.81 o -3 5 2 4088.80 3268.98 13077.89 o -1 5 2 3387.19 3814.39 15251.69 o 1 5 2 431.64 6203.77 11634.53 o 3 5 2 9559.96 12330.10 49322.36 o 5 5 2 3791.57 3335.65 13338.69 o 7 5 2 1645.21 2945.02 11778.10 o 9 5 2 18563.56 7739.49 11531.71 o 11 5 2 12332.45 2749.50 10999.95 o 13 5 2 11209.36 13966.78 11219.34 o -10 6 2 467.23 6941.47 9839.31 o -8 6 2 8022.53 6897.53 9919.49 o -6 6 2 36.03 4993.18 19978.60 o -4 6 2 94.24 3670.83 14691.15 o -2 6 2 1169.34 2493.71 9968.97 o 0 6 2 1807.98 2599.70 10398.80 o 2 6 2 20.65 3572.72 14294.81 o 4 6 2 3035.32 6478.82 25925.11 o 6 6 2 31.89 4967.67 19880.50 o -28 0 3 6191.15 2864.85 11457.45 o -26 0 3 1925.57 2721.36 10895.24 o -22 0 3 182.92 4798.97 19199.79 o -20 0 3 23574.59 24261.67 1998.74 o -18 0 3 3.98 13351.11 9148.60 o -16 0 3 60841.48 65817.08 2149.52 o -14 0 3 16.83 1985.50 7942.00 o -12 0 3 7493.45 11273.93 10251.35 o -10 0 3 69034.91 64093.42 2382.37 o -8 0 3 167495.08 140015.22 4714.08 o -6 0 3 1589.41 4415.07 17668.14 o -4 0 3 34013.99 28332.14 3210.16 o -2 0 3 16.07 2224.86 8911.22 o 0 0 3 39641.01 40908.40 1808.00 o 2 0 3 1092.36 4403.01 7644.43 o 4 0 3 268.73 6144.95 11738.58 o 6 0 3 64433.52 67039.69 1787.57 o 8 0 3 18864.98 20033.00 1311.71 o 10 0 3 30199.40 30138.13 1449.65 o 12 0 3 23963.93 23109.56 1494.30 o 14 0 3 51954.48 48515.50 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