#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181044 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212468.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_2212468_Fobs loop_ _publ_author_name 'Zavodnik, Valery E.' 'Ivanov, Sergey A.' 'Stash, Adam I.' _publ_section_title ; The \a-phase of SrTeO~3~ at 295K ; _journal_coeditor_code BR2023 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i75 _journal_page_last i76 _journal_volume 63 _journal_year 2007 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.088 _cell_angle_gamma 90.000 _cell_length_a 28.1510 _cell_length_b 5.8970 _cell_length_c 15.2606 _exptl_crystal_F_000 2736.00 _reflns_d_resolution_high 0.7187 _cod_data_source_file br2023Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SrTeO3 at 295K in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1522.27 _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' 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 0 -8 0 157010.34 173886.08 3236.04 o 2 -8 0 36298.19 41349.93 1582.49 o 4 -8 0 7065.04 6846.27 7870.95 o 6 -8 0 25950.92 28462.69 1402.71 o 1 -7 0 4807.86 9539.28 8137.82 o 3 -7 0 18171.20 20163.35 1214.70 o 5 -7 0 4498.05 5657.82 8168.93 o 7 -7 0 23582.51 24511.99 1347.10 o 9 -7 0 16316.94 11865.80 8303.80 o 11 -7 0 5596.68 7512.81 7691.69 o 13 -7 0 10035.45 11868.97 1096.05 o 15 -7 0 11306.72 1976.81 7908.96 o 17 -7 0 22346.97 21200.66 1270.41 o 0 -6 0 400444.38 437426.91 11835.26 o 2 -6 0 43562.48 47834.41 1524.69 o 4 -6 0 5580.32 1646.44 6585.78 o 6 -6 0 59119.03 59681.15 1651.33 o 8 -6 0 302305.09 321098.75 7488.88 o 10 -6 0 33278.67 34429.05 1334.03 o 12 -6 0 1028.82 3507.33 6849.71 o 14 -6 0 15298.42 14908.11 1077.28 o 18 -6 0 12950.27 13423.85 1118.80 o 20 -6 0 1732.70 9876.34 9362.38 o 22 -6 0 19480.76 19349.23 1216.39 o 1 -5 0 7599.83 5503.13 7195.07 o 3 -5 0 12724.25 14226.45 976.58 o 5 -5 0 7377.77 4627.50 7151.44 o 7 -5 0 23554.44 23538.54 1163.28 o 9 -5 0 19693.70 19728.34 1074.29 o 11 -5 0 11313.79 12364.98 945.14 o 13 -5 0 21191.26 21145.01 1129.91 o 15 -5 0 20152.33 20468.34 1147.17 o 17 -5 0 59262.98 60767.64 1611.02 o 19 -5 0 24149.66 22354.93 1128.18 o 21 -5 0 23109.96 22403.06 1180.21 o 23 -5 0 5320.90 6769.42 6745.10 o 25 -5 0 20939.73 20181.42 1197.36 o 0 -4 0 1452055.63 1507394.50 37416.59 o 2 -4 0 63424.15 71329.74 2003.63 o 4 -4 0 2072.94 934.24 3731.74 o 6 -4 0 73167.73 77580.41 2336.37 o 8 -4 0 606278.31 650499.00 15037.75 o 10 -4 0 48499.49 50634.48 1475.67 o 12 -4 0 8868.41 8521.23 931.17 o 14 -4 0 31604.07 32310.17 1226.51 o 16 -4 0 102630.05 105361.49 2861.54 o 18 -4 0 10348.26 9924.84 6450.36 o 20 -4 0 1747.26 1406.46 5625.85 o 22 -4 0 21974.13 21780.97 1143.71 o 24 -4 0 3637.74 7479.18 6428.59 o 26 -4 0 19392.31 18456.89 1145.19 o 28 -4 0 1498.84 1873.49 7493.98 o 1 -3 0 8375.22 9754.33 841.10 o 3 -3 0 17122.58 19382.13 979.28 o 5 -3 0 4221.32 4368.45 649.62 o 7 -3 0 20062.40 21278.23 1012.42 o 9 -3 0 57636.47 61587.23 1720.69 o 11 -3 0 7932.86 9310.44 3961.15 o 13 -3 0 32123.80 35119.07 1223.55 o 15 -3 0 19195.24 19005.97 1065.74 o 17 -3 0 76636.30 77292.77 2095.64 o 19 -3 0 38810.59 39258.16 1310.46 o 21 -3 0 44043.41 44797.11 1388.98 o 23 -3 0 9406.99 4115.15 5753.23 o 25 -3 0 50758.57 52421.71 1517.86 o 27 -3 0 20653.41 20097.36 1147.03 o 29 -3 0 14654.49 15330.51 1098.02 o 0 -2 0 2317308.25 2266225.00 38872.90 o 2 -2 0 2982.96 5044.98 3294.29 o 4 -2 0 1706.21 7681.19 3021.77 o 6 -2 0 51775.73 56972.54 2094.23 o 8 -2 0 1686615.75 1797556.88 38670.73 o 10 -2 0 53885.31 56111.49 1854.20 o 12 -2 0 5966.25 6000.20 698.34 o 14 -2 0 15916.61 17626.85 961.40 o 16 -2 0 141973.34 147718.14 4104.45 o 18 -2 0 6745.49 5912.81 5356.97 o 20 -2 0 15571.31 15439.76 955.86 o 22 -2 0 28560.54 27003.46 1160.00 o 24 -2 0 9414.36 6898.05 5808.88 o 26 -2 0 29330.80 28304.66 1208.49 o 28 -2 0 416.51 1612.97 6448.41 o 30 -2 0 24970.83 23630.81 1218.48 o 32 -2 0 10578.33 1863.81 7456.99 o 1 -1 0 5323.90 6640.93 769.58 o 3 -1 0 8247.45 10040.37 572.75 o 5 -1 0 7428.45 8457.35 577.84 o 7 -1 0 5903.64 6472.71 511.21 o 9 -1 0 81685.17 84950.61 3085.86 o 11 -1 0 12039.20 13288.11 860.61 o 13 -1 0 38473.82 40514.82 1275.73 o 15 -1 0 20453.26 22064.68 1010.53 o 17 -1 0 107948.66 110938.56 2897.41 o 19 -1 0 38660.23 39245.47 1290.02 o 21 -1 0 48806.74 46061.09 1374.15 o 23 -1 0 11517.50 15037.12 1042.43 o 25 -1 0 61724.49 60272.70 1616.66 o 27 -1 0 24598.31 25538.86 1319.45 o 29 -1 0 18828.46 6334.24 7449.90 o 31 -1 0 8098.34 2009.54 8032.94 o 6 0 0 78148.44 91179.68 3359.34 o 8 0 0 1318705.88 1348688.00 25224.82 o 10 0 0 51031.27 49371.03 2555.60 o 12 0 0 26353.79 23962.26 1833.61 o 14 0 0 1854.14 2292.20 9172.29 o 16 0 0 238715.73 227894.19 7133.15 o 18 0 0 14.43 9276.58 7299.03 o 20 0 0 18374.72 18218.30 1277.71 o 22 0 0 19282.61 19611.50 1202.90 o 24 0 0 11271.76 11542.87 6556.71 o 26 0 0 26166.98 25090.38 1248.35 o 28 0 0 1103.04 1637.34 6554.55 o 30 0 0 28319.34 28605.83 1317.81 o 32 0 0 9700.96 1997.51 7983.08 o -8 -8 1 14218.10 16002.11 1238.68 o -6 -8 1 1420.47 3175.72 12697.69 o -4 -8 1 1621.91 2107.91 8435.11 o -2 -8 1 5807.24 7192.86 1175.01 o 0 -8 1 2624.21 3458.93 935.93 o 2 -8 1 1203.47 2743.36 10976.90 o 4 -8 1 2543.14 2128.83 8518.79 o 6 -8 1 25476.52 27841.41 1317.50 o -17 -7 1 13005.21 12811.89 1212.57 o -15 -7 1 16354.87 16615.64 1226.67 o -13 -7 1 55810.84 60173.79 1766.80 o -11 -7 1 907.12 3592.37 14371.22 o -9 -7 1 6436.17 6663.89 1016.00 o -7 -7 1 7142.35 6841.31 7775.71 o -5 -7 1 28490.34 30942.64 1439.60 o -3 -7 1 3502.73 2207.10 8824.95 o -1 -7 1 5111.43 4459.72 7333.87 o 1 -7 1 11165.20 11901.35 955.44 o 3 -7 1 20894.56 22380.17 1164.46 o 5 -7 1 9008.71 10206.44 986.60 o 7 -7 1 4155.72 1819.91 7276.17 o 9 -7 1 32691.74 36276.67 1366.77 o 11 -7 1 5065.36 9947.34 6942.99 o 13 -7 1 22042.85 22075.31 1181.80 o 15 -7 1 6177.17 1906.88 7630.98 o -22 -6 1 9105.34 2282.31 9130.96 o -20 -6 1 24436.04 24212.66 1272.34 o -18 -6 1 4024.85 7283.06 8000.25 o -16 -6 1 51157.13 52760.63 1644.85 o -14 -6 1 10990.31 5574.61 7313.53 o -12 -6 1 20731.21 21679.25 1162.78 o -10 -6 1 11948.79 11433.33 1030.23 o -8 -6 1 48989.44 53530.25 1643.39 o -6 -6 1 427.36 2786.68 11143.26 o -4 -6 1 5222.56 1880.87 7523.48 o -2 -6 1 8923.24 4465.17 5371.64 o 0 -6 1 1197.81 1533.18 6125.76 o 2 -6 1 1009.78 3434.42 6106.60 o 4 -6 1 5237.65 5416.82 790.21 o 6 -6 1 43783.43 46207.20 1421.89 o 8 -6 1 4882.15 1389.33 5557.33 o 10 -6 1 25435.29 27313.93 1178.72 o 12 -6 1 9150.98 10811.20 931.04 o 14 -6 1 30043.57 28378.67 1311.04 o 16 -6 1 14783.57 15708.15 1051.15 o 18 -6 1 45917.14 46983.94 1501.52 o 20 -6 1 338.02 1642.48 6564.71 o -27 -5 1 10769.26 7837.46 7754.08 o -25 -5 1 29341.53 26837.59 1310.85 o -23 -5 1 27412.00 27288.66 1256.91 o -21 -5 1 66799.53 65988.02 1715.81 o -19 -5 1 23709.39 24275.83 1187.28 o -17 -5 1 26073.10 27328.08 1229.22 o -15 -5 1 42618.99 41483.43 1413.18 o -13 -5 1 74370.92 83463.47 2221.55 o -11 -5 1 4881.16 1924.29 7697.17 o -9 -5 1 11553.36 10989.51 952.13 o -7 -5 1 41552.29 43523.70 1478.01 o -5 -5 1 50275.38 52754.11 1640.94 o -3 -5 1 2394.38 1934.45 7730.84 o -1 -5 1 1447.55 1350.90 670.24 o 1 -5 1 24102.21 26853.88 1111.23 o 3 -5 1 28607.63 28388.57 1163.72 o 5 -5 1 5847.96 3633.53 5841.08 o 7 -5 1 9058.90 3008.83 5746.66 o 9 -5 1 52557.93 53073.21 1428.24 o 11 -5 1 2094.82 1394.35 5579.13 o 13 -5 1 34373.85 36252.58 1238.57 o 15 -5 1 7306.77 1446.83 5790.80 o 17 -5 1 12199.56 13036.73 953.78 o 19 -5 1 15623.78 11327.10 6866.80 o 21 -5 1 55947.73 54718.89 1523.21 o 23 -5 1 4654.72 2257.55 9028.46 o 25 -5 1 2605.19 3347.79 6601.82 o -28 -4 1 22908.63 22967.83 1230.51 o -26 -4 1 3074.68 1700.00 6806.93 o -24 -4 1 19643.00 19756.58 1115.74 o -22 -4 1 21095.29 19746.95 1141.95 o -20 -4 1 45465.29 44339.74 1427.28 o -18 -4 1 10278.20 10506.93 952.02 o -16 -4 1 155651.63 159135.78 3887.99 o -14 -4 1 7090.74 4081.99 6755.27 o -12 -4 1 38744.21 40586.84 1377.03 o -10 -4 1 9897.46 10278.85 4567.80 o -8 -4 1 68262.15 73291.08 2172.87 o -6 -4 1 850.91 1684.24 6742.16 o -4 -4 1 1242.22 1099.13 4394.79 o -2 -4 1 11897.11 11756.49 648.92 o 0 -4 1 6878.15 7020.03 4078.95 o 2 -4 1 5628.82 6051.74 698.28 o 4 -4 1 19431.17 20407.70 980.74 o 6 -4 1 86484.17 91114.45 2801.56 o 8 -4 1 9468.94 8763.51 802.69 o 10 -4 1 45438.33 46046.80 1471.73 o 12 -4 1 4785.66 3695.82 5710.45 o 14 -4 1 41262.77 44103.13 1336.83 o 16 -4 1 16203.94 16613.96 966.25 o 18 -4 1 85575.12 86090.41 2264.30 o 20 -4 1 913.40 1336.95 5347.78 o 22 -4 1 808.37 1623.42 6491.95 o 24 -4 1 18162.03 18932.34 1068.69 o 26 -4 1 66527.52 63851.80 1647.41 o -31 -3 1 11489.15 6983.11 7638.00 o -29 -3 1 32822.91 32961.82 1349.36 o -27 -3 1 23922.13 21665.50 1213.30 o -25 -3 1 37261.13 35948.14 1348.16 o -23 -3 1 56056.46 57818.48 1567.42 o -21 -3 1 116579.01 118649.76 3024.19 o -19 -3 1 55270.41 55025.54 1534.92 o -17 -3 1 34985.25 37850.30 1291.32 o -15 -3 1 146112.02 155277.53 4746.37 o -13 -3 1 72009.68 79437.27 2358.93 o -11 -3 1 23745.81 28797.74 1172.58 o -9 -3 1 13964.55 14333.45 970.05 o -7 -3 1 59016.81 61982.86 2271.93 o -5 -3 1 59273.02 65909.30 2050.88 o -3 -3 1 914.13 1147.75 4590.99 o -1 -3 1 2932.83 4550.33 3626.37 o 1 -3 1 25004.25 25486.85 1006.24 o 3 -3 1 58916.85 64148.17 2293.63 o 5 -3 1 8558.98 9604.14 741.99 o 7 -3 1 7040.67 7675.55 724.47 o 9 -3 1 117640.20 123090.96 3694.85 o 11 -3 1 2362.68 824.85 3297.68 o 13 -3 1 38918.66 38958.28 1224.03 o 15 -3 1 15999.17 14897.21 940.31 o 17 -3 1 17909.56 17828.43 954.26 o 19 -3 1 56729.43 56998.49 1524.26 o 21 -3 1 52802.32 52051.73 1459.18 o 23 -3 1 1913.15 1392.58 5570.31 o 25 -3 1 7295.28 1627.41 6506.17 o 27 -3 1 54137.15 51789.32 1495.16 o 29 -3 1 53360.83 50972.05 1543.66 o -32 -2 1 11296.54 10260.96 7327.03 o -30 -2 1 3182.79 2175.80 8701.45 o -28 -2 1 27451.68 26800.26 1222.22 o -26 -2 1 2593.65 1404.79 5627.83 o -24 -2 1 36208.78 38725.56 1325.71 o -22 -2 1 19117.67 19890.60 1049.89 o -20 -2 1 75813.41 77854.95 1765.82 o -18 -2 1 3923.52 13091.24 3897.15 o -16 -2 1 201121.30 215402.72 6178.00 o -14 -2 1 18365.46 18716.87 1015.58 o -12 -2 1 56148.05 61494.68 2148.98 o -10 -2 1 14120.43 16747.35 963.35 o -8 -2 1 274071.25 303365.97 11430.27 o -6 -2 1 2652.05 8034.65 3753.33 o -4 -2 1 2168.64 5056.04 2586.78 o -2 -2 1 5875.62 4528.25 1432.28 o 0 -2 1 707.90 2523.50 1634.64 o 2 -2 1 7979.59 7692.68 503.24 o 4 -2 1 19774.41 18816.40 908.79 o 6 -2 1 103956.50 108439.95 4455.91 o 8 -2 1 14441.62 14991.64 831.23 o 10 -2 1 110634.76 109538.04 3630.97 o 12 -2 1 15158.46 16597.64 893.60 o 14 -2 1 86071.03 84861.13 2396.54 o 16 -2 1 8974.85 3467.72 4143.54 o 18 -2 1 155104.70 156418.06 3781.49 o 20 -2 1 5116.17 4935.85 5760.81 o 22 -2 1 2756.18 3052.73 5631.41 o 24 -2 1 17732.21 18398.54 1027.07 o 26 -2 1 79207.20 81399.08 1779.66 o 28 -2 1 1534.55 1587.01 6346.30 o 30 -2 1 35623.63 31374.56 1299.01 o -33 -1 1 10096.66 6680.46 7397.83 o -31 -1 1 19068.21 19859.12 1171.25 o -29 -1 1 45416.60 43898.07 1433.86 o -27 -1 1 33516.12 32872.54 1314.90 o -25 -1 1 40451.67 38936.84 1317.33 o -23 -1 1 81936.48 83235.94 2146.25 o -21 -1 1 118892.11 124307.28 3443.89 o -19 -1 1 71713.83 73017.48 1953.02 o -17 -1 1 57914.77 56281.13 1522.86 o -15 -1 1 240451.30 247022.13 7728.20 o -13 -1 1 132535.13 150955.89 5377.51 o -11 -1 1 65618.32 74999.96 2668.94 o -9 -1 1 11225.29 12317.78 890.40 o -7 -1 1 111344.92 122990.05 3719.16 o -5 -1 1 25256.26 26005.07 1012.62 o -3 -1 1 1441.67 1014.58 2863.82 o -1 -1 1 1099.77 3332.24 1749.09 o 1 -1 1 24281.67 26039.07 1146.43 o 3 -1 1 106416.99 112855.06 4034.43 o 5 -1 1 282.76 2569.82 2007.15 o 7 -1 1 12566.14 13097.80 810.57 o 9 -1 1 77214.62 73075.91 2760.39 o 11 -1 1 2357.12 6003.57 3645.21 o 13 -1 1 28592.83 27707.93 1058.39 o 15 -1 1 22362.02 22352.79 1015.80 o 17 -1 1 34495.26 36263.86 1199.28 o 19 -1 1 82629.65 81426.84 2356.81 o 21 -1 1 57071.66 54458.69 1419.96 o 23 -1 1 2956.06 1894.52 7576.35 o 25 -1 1 9751.76 9404.70 5822.78 o 27 -1 1 81230.33 79295.16 1793.76 o 29 -1 1 47367.80 44771.84 1564.32 o 31 -1 1 1274.31 11944.06 10756.42 o -34 0 1 2701.05 4304.57 7898.95 o -32 0 1 9292.37 10116.00 7085.02 o -30 0 1 2736.95 1732.97 6930.13 o -28 0 1 27805.71 25480.74 1187.54 o -26 0 1 1519.11 1434.23 5740.39 o -24 0 1 34319.93 34927.60 1254.37 o -22 0 1 38255.84 36617.14 1287.99 o -20 0 1 98482.82 105935.91 3231.00 o -18 0 1 3584.57 3975.31 4244.50 o -16 0 1 378430.78 388840.28 11746.89 o -14 0 1 4689.59 3541.83 4076.84 o -12 0 1 36529.37 37875.90 1494.46 o -10 0 1 21696.49 23622.64 1109.46 o -8 0 1 177595.73 190658.02 7243.27 o -6 0 1 1193.78 1554.88 2785.41 o -4 0 1 945.68 3974.02 2909.22 o 4 0 1 29854.31 30479.79 1287.31 o 6 0 1 206408.23 215929.42 8839.38 o 8 0 1 20337.65 20104.19 933.38 o 10 0 1 90372.46 96273.71 3313.55 o 12 0 1 128.51 1246.61 4986.46 o 14 0 1 74863.31 75869.18 2340.33 o 16 0 1 209.85 2606.09 3312.74 o 18 0 1 167062.22 158962.50 4497.51 o 20 0 1 261.68 1290.03 5160.10 o 22 0 1 1870.88 1389.12 5553.02 o 24 0 1 18669.96 18363.79 1048.02 o 26 0 1 115298.96 110890.42 2455.65 o 28 0 1 5405.00 1754.03 7014.39 o 30 0 1 43896.88 42003.56 1393.51 o 32 0 1 3471.12 9071.33 7225.46 o -8 -8 2 27390.52 27499.61 1521.00 o -6 -8 2 2355.98 2092.35 8371.13 o -4 -8 2 4773.99 8011.32 5319.50 o -2 -8 2 9961.42 10215.14 6822.83 o 0 -8 2 17144.36 17771.38 1118.96 o 2 -8 2 2096.49 1732.90 6926.38 o 4 -8 2 6525.75 6547.37 6986.76 o -17 -7 2 25739.22 25130.88 1376.65 o -15 -7 2 8219.15 2285.71 9142.83 o -13 -7 2 19218.18 13514.58 8813.93 o -11 -7 2 4514.80 9089.27 8276.55 o -9 -7 2 5866.03 2049.31 8193.75 o -7 -7 2 8506.79 9092.83 1177.64 o -5 -7 2 6110.40 11222.76 9899.37 o -3 -7 2 2977.94 1491.62 5964.76 o -1 -7 2 4018.60 6265.49 6326.27 o 1 -7 2 1871.76 1531.48 6125.91 o 3 -7 2 4180.42 4388.30 6166.54 o 5 -7 2 4727.07 1608.10 6432.38 o 7 -7 2 3789.21 1581.97 6324.41 o 9 -7 2 21089.87 20728.11 1150.50 o 11 -7 2 8162.40 8710.33 6627.84 o 13 -7 2 25167.08 24805.23 1270.59 o 15 -7 2 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