#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212781.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_2212781_Fobs loop_ _publ_author_name 'Zavodnik, Valery E.' 'Ivanov, Sergey A.' 'Stash, Adam I.' _publ_section_title ; On the thermal evolution of the crystal structure of SrTeO~3~: the \b-form at 473K ; _journal_coeditor_code BR2032 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i111 _journal_page_last i112 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.160 _cell_angle_gamma 90.000 _cell_length_a 28.2060 _cell_length_b 5.9210 _cell_length_c 28.5280 _exptl_crystal_F_000 5472.00 _reflns_d_resolution_high 0.6904 _[local]_cod_data_source_file br2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 473 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2998.13 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 1579.09 21493.22 9748.34 o 6 0 0 20667.36 31692.22 3778.61 o 8 0 0 127059.20 136163.80 5256.34 o 10 0 0 56849.62 62256.69 4178.56 o 12 0 0 599064.44 619007.38 21667.60 o 14 0 0 678340.50 680663.25 14657.74 o 16 0 0 55027.97 58116.86 7077.59 o 18 0 0 14372.05 7961.80 22536.90 o 20 0 0 361638.75 355086.66 6962.99 o 22 0 0 109474.27 100459.48 4621.85 o 24 0 0 1525.85 12298.02 34706.00 o 26 0 0 60375.15 36518.09 23648.09 o 28 0 0 78525.09 73705.46 9223.92 o 30 0 0 9264.29 20868.95 22827.45 o 32 0 0 10845.05 17931.91 26303.21 o 34 0 0 14928.16 18997.91 25489.27 o 36 0 0 26408.04 13245.55 21784.95 o 1 1 0 5932.67 8153.39 6244.36 o 3 1 0 74.41 3911.63 10969.45 o 5 1 0 1894.95 12667.77 13811.00 o 7 1 0 28600.98 29914.06 5132.05 o 9 1 0 8379.65 41143.11 12105.00 o 11 1 0 486.31 11661.89 16937.52 o 13 1 0 3686.33 20821.28 16477.22 o 15 1 0 1879.41 20447.66 11717.44 o 17 1 0 205.92 5810.98 16027.85 o 19 1 0 418.29 4973.52 14029.00 o 21 1 0 7400.81 39492.48 17775.19 o 23 1 0 3.39 8427.15 23527.04 o 25 1 0 358.37 7525.65 21258.14 o 27 1 0 3980.50 6988.87 19777.22 o 29 1 0 407.65 8184.54 22780.23 o 31 1 0 1450.67 15285.84 20359.55 o 33 1 0 22.45 9614.16 26147.71 o 35 1 0 502.44 7800.78 21982.95 o 0 2 0 8988755.00 8454559.00 216487.91 o 2 2 0 23340.21 24097.50 1888.41 o 4 2 0 6615.33 18592.88 10656.29 o 6 2 0 50038.62 53150.38 3970.66 o 8 2 0 87697.07 93520.48 7822.53 o 10 2 0 182060.25 191722.45 5286.68 o 12 2 0 262074.03 270105.41 6020.78 o 14 2 0 654601.75 682238.88 17092.67 o 16 2 0 82769.51 83589.20 3747.05 o 18 2 0 7453.97 9014.17 14493.79 o 20 2 0 226674.42 234634.66 5216.20 o 22 2 0 58986.80 60588.85 4864.91 o 24 2 0 9070.82 7968.48 22416.10 o 26 2 0 59797.88 58961.18 9241.61 o 28 2 0 29742.46 7751.66 21920.89 o 30 2 0 12713.01 8581.57 24255.81 o 32 2 0 3355.75 9182.98 25518.49 o 34 2 0 12759.53 12683.28 21161.89 o 36 2 0 17291.00 16404.92 25194.28 o 1 3 0 27759.28 28279.54 6495.46 o 3 3 0 324.14 6247.68 9739.51 o 5 3 0 72.29 10041.70 12818.77 o 7 3 0 129493.44 141930.66 20596.82 o 9 3 0 379.85 5224.71 14617.85 o 11 3 0 26946.08 29309.74 16540.56 o 13 3 0 23055.16 15928.26 5933.02 o 15 3 0 12188.63 19121.35 13790.25 o 17 3 0 797.34 32680.87 19429.49 o 19 3 0 19.73 9179.97 25595.14 o 21 3 0 367.30 8337.13 23487.88 o 23 3 0 1092.88 7409.16 20933.24 o 25 3 0 1410.08 7603.68 21451.58 o 27 3 0 1784.52 7525.53 21302.23 o 29 3 0 3452.54 7562.93 21385.89 o 31 3 0 3006.80 9729.35 26210.81 o 33 3 0 579.49 18481.84 26850.71 o 0 4 0 4974833.50 5275287.50 140851.52 o 2 4 0 37234.60 39977.00 2451.73 o 4 4 0 8011.74 12742.71 9334.57 o 6 4 0 57.48 4633.76 12054.29 o 8 4 0 37928.40 43945.55 4808.80 o 10 4 0 24282.45 22123.93 10181.71 o 12 4 0 190659.70 192015.00 9587.48 o 14 4 0 245283.88 243748.98 5647.86 o 16 4 0 33352.00 28971.83 11199.82 o 18 4 0 12632.15 7884.49 22296.24 o 20 4 0 129010.70 130961.38 4206.83 o 22 4 0 49343.00 57579.81 11428.32 o 24 4 0 16.69 8875.92 24922.51 o 26 4 0 25525.34 29946.63 4088.63 o 28 4 0 26452.15 22412.69 22432.92 o 30 4 0 5618.32 7982.00 22550.09 o 32 4 0 3366.04 8335.21 23545.18 o 1 5 0 14803.21 16945.43 19295.56 o 3 5 0 266.61 6698.77 17324.18 o 5 5 0 27.83 6409.63 15864.89 o 7 5 0 135627.09 123306.19 5065.31 o 9 5 0 1382.60 7836.59 21954.42 o 11 5 0 11015.25 8176.51 22660.05 o 13 5 0 9469.48 9315.08 26321.17 o 15 5 0 2344.56 10035.14 27988.17 o 17 5 0 289.68 11768.60 33264.66 o 19 5 0 37.42 8811.71 24393.75 o 21 5 0 4900.12 8540.83 23988.50 o 23 5 0 1207.70 9069.71 25278.13 o 25 5 0 1920.58 8169.72 23106.44 o 27 5 0 6575.54 10392.68 28529.58 o 29 5 0 3749.47 7676.55 21668.28 o 0 6 0 1182283.63 1195515.25 30757.60 o 2 6 0 26860.80 32442.76 3491.50 o 4 6 0 900.06 6010.28 16356.44 o 6 6 0 3426.36 5823.51 15476.93 o 8 6 0 14946.69 6255.90 16977.15 o 10 6 0 24978.84 7140.78 19723.04 o 12 6 0 42641.50 17779.20 21210.03 o 14 6 0 79721.91 81204.31 12714.11 o 16 6 0 21115.59 15024.57 24854.32 o 18 6 0 2793.75 12275.84 34717.31 o 20 6 0 29357.51 40775.56 25447.64 o 22 6 0 20158.22 15701.43 24868.85 o 24 6 0 83.66 9379.63 25954.17 o 26 6 0 11234.60 7871.40 22202.88 o 1 7 0 8306.59 8774.18 24439.88 o 3 7 0 714.03 7075.67 19735.70 o 5 7 0 140.32 14135.83 23838.43 o 7 7 0 93330.49 92890.25 8326.97 o 9 7 0 2753.74 7006.19 19143.91 o 11 7 0 4923.96 12905.51 21502.61 o 13 7 0 11772.44 9221.60 25795.35 o 15 7 0 4713.62 10755.78 30406.04 o 17 7 0 192.27 8789.71 24819.93 o 19 7 0 277.17 15426.95 26127.19 o 21 7 0 2103.75 8383.70 23698.31 o 0 8 0 319366.47 356370.47 8960.79 o 2 8 0 13160.96 18633.28 23068.89 o 4 8 0 71.88 7988.93 21745.06 o 6 8 0 179.42 7183.19 18811.04 o 8 8 0 3581.45 8232.33 21540.19 o 10 8 0 6020.50 30781.63 29789.34 o 12 8 0 11938.69 8353.30 23211.03 o -35 1 1 8410.60 12614.83 50466.00 o -33 1 1 3852.95 10800.72 43182.89 o -31 1 1 17399.05 7935.30 31754.55 o -29 1 1 63201.48 33983.96 30133.83 o -27 1 1 8545.97 7681.12 30744.49 o -25 1 1 23594.69 18907.47 36561.12 o -23 1 1 153026.31 143760.19 6223.12 o -21 1 1 239311.34 248912.69 7801.54 o -19 1 1 133935.61 140126.47 6317.42 o -17 1 1 79646.02 89463.37 5536.78 o -15 1 1 415930.88 429341.69 13764.10 o -13 1 1 152171.22 155164.59 6877.01 o -11 1 1 186770.41 219056.30 8311.97 o -9 1 1 326086.03 377493.25 14870.13 o -7 1 1 7870735.00 8851639.00 258520.25 o -5 1 1 39053.82 45180.11 5098.72 o -3 1 1 3418.26 3347.59 13417.01 o -1 1 1 17970.18 21693.79 2857.79 o 1 1 1 2270.69 1707.02 6821.41 o 3 1 1 135393.45 135668.31 7650.39 o 5 1 1 498695.16 493890.41 20501.16 o 7 1 1 655864.19 600591.69 20235.11 o 9 1 1 23401.52 22893.65 3749.99 o 11 1 1 143617.69 149209.97 6482.73 o 13 1 1 860381.75 892528.56 28567.19 o 15 1 1 7787.23 17483.64 18183.78 o 17 1 1 32855.49 36720.29 20928.70 o 19 1 1 250779.22 253257.22 7510.42 o 21 1 1 65473.05 60145.56 4759.05 o 23 1 1 197194.64 202460.28 6661.95 o 25 1 1 15009.14 7695.27 30794.41 o 27 1 1 9030.22 10361.55 41459.54 o 29 1 1 173609.75 181699.09 6381.86 o 31 1 1 176.22 18100.38 30180.63 o 33 1 1 59158.85 47395.20 33124.60 o 35 1 1 59171.23 45945.92 31662.46 o -36 2 1 4.11 18387.01 30660.58 o -34 2 1 62.86 7613.48 30447.26 o -32 2 1 750.20 7433.54 29740.84 o -30 2 1 1309.43 14507.19 58022.09 o -28 2 1 2870.86 7220.43 28895.04 o -26 2 1 1.56 7526.81 30113.90 o -24 2 1 1956.97 7660.38 30614.86 o -22 2 1 11802.26 7988.42 31953.69 o -20 2 1 397.38 41067.73 28500.74 o -18 2 1 18426.04 24756.25 23349.04 o -16 2 1 10643.64 5908.15 23672.63 o -14 2 1 18758.05 18255.27 4208.65 o -12 2 1 655.93 13500.49 25800.94 o -10 2 1 10424.58 20460.09 30336.69 o -8 2 1 6311.78 5908.02 23658.77 o -6 2 1 32750.11 39875.96 4265.27 o -4 2 1 21590.19 25229.36 3863.47 o -2 2 1 1352.53 22628.42 8047.29 o 0 2 1 67275.80 68236.12 3670.91 o 2 2 1 5527.71 4087.71 16377.49 o 4 2 1 1618.71 4100.34 16374.69 o 6 2 1 14020.02 3481.81 13927.22 o 8 2 1 2649.38 4867.17 19475.35 o 10 2 1 275.84 4786.79 19133.84 o 12 2 1 1403.16 4953.60 19781.08 o 14 2 1 2170.64 18147.92 26848.52 o 16 2 1 528.70 14100.42 22667.35 o 18 2 1 5525.45 5847.40 23416.27 o 20 2 1 4699.06 7367.42 29476.36 o 22 2 1 17893.97 7255.62 28989.12 o 24 2 1 594.81 12813.69 51281.43 o 26 2 1 305.55 9100.21 36374.18 o 28 2 1 6295.64 7060.74 28229.62 o 30 2 1 2279.07 7473.69 29888.11 o 32 2 1 585.35 22653.92 37380.97 o 34 2 1 136.47 7586.82 30327.28 o -35 3 1 6090.37 12034.39 48117.56 o -33 3 1 2036.53 8000.34 32041.37 o -31 3 1 12761.74 7874.73 31472.23 o -29 3 1 44411.73 42365.23 33473.27 o -27 3 1 2207.83 13734.01 54956.03 o -25 3 1 8338.17 7227.67 28884.03 o -23 3 1 103573.14 104587.79 5655.74 o -21 3 1 117475.20 111989.65 5898.06 o -19 3 1 95497.77 101851.09 5709.59 o -17 3 1 41196.95 12149.57 48638.30 o -15 3 1 273233.13 279015.50 8754.43 o -13 3 1 51821.08 61109.37 5446.18 o -11 3 1 79418.20 97694.80 5884.26 o -9 3 1 109783.15 132022.06 6451.02 o -7 3 1 4149544.25 4655981.50 107090.27 o -5 3 1 18185.19 51760.68 24186.11 o -3 3 1 5488.56 23164.14 17043.04 o -1 3 1 1400.87 3746.89 14980.90 o 1 3 1 2357.10 2826.92 11307.67 o 3 3 1 29796.79 28524.93 2255.30 o 5 3 1 185423.25 159208.00 4730.67 o 7 3 1 379955.63 371316.13 11269.55 o 9 3 1 1266.95 14294.04 15394.09 o 11 3 1 143811.30 133861.03 5651.67 o 13 3 1 522009.13 515159.44 15176.92 o 15 3 1 18335.05 14998.97 23608.87 o 17 3 1 17623.67 31137.21 29930.13 o 19 3 1 146389.16 135096.95 5988.27 o 21 3 1 38752.12 26930.44 30726.18 o 23 3 1 135701.83 134588.59 5711.68 o 25 3 1 6941.55 6834.13 27336.53 o 27 3 1 9868.85 19236.24 31184.71 o 29 3 1 110406.54 102385.65 5260.82 o 31 3 1 265.97 15820.35 29493.98 o 33 3 1 41910.64 30208.62 32289.67 o -32 4 1 913.59 12827.04 51301.50 o -30 4 1 1773.93 8026.99 32094.62 o -28 4 1 7882.99 8360.99 33443.95 o -26 4 1 24.37 8253.49 33007.30 o -24 4 1 2150.05 7887.05 31548.20 o -22 4 1 24332.74 7782.90 31104.91 o -20 4 1 1199.45 12980.48 51875.26 o -18 4 1 29298.77 8550.86 34196.78 o -16 4 1 18747.93 25235.17 37032.48 o -14 4 1 45060.64 13597.88 54391.52 o -12 4 1 7891.94 7247.88 28998.19 o -10 4 1 330.55 23567.26 21507.21 o -8 4 1 46058.27 60792.25 4938.12 o -6 4 1 2489.39 5667.08 22654.97 o -4 4 1 3366.08 11134.37 18121.69 o -2 4 1 23024.13 26133.94 3421.83 o 0 4 1 136938.56 157210.89 5236.13 o 2 4 1 5.07 6053.45 24227.13 o 4 4 1 4394.10 2526.96 10094.49 o 6 4 1 10825.19 8308.72 2167.20 o 8 4 1 1311.76 2860.13 11440.52 o 10 4 1 3611.88 3613.65 14441.28 o 12 4 1 5464.52 29736.89 24049.55 o 14 4 1 1849.21 7287.04 29161.49 o 16 4 1 1302.44 7853.65 31421.27 o 18 4 1 2695.60 7493.79 29981.84 o 20 4 1 12452.30 11502.36 46029.45 o 22 4 1 25152.02 20761.15 33659.34 o 24 4 1 17.60 10560.20 42247.47 o 26 4 1 5360.31 7040.62 28142.48 o 28 4 1 20286.26 30681.60 30628.26 o 30 4 1 4102.24 7620.51 30442.05 o 32 4 1 1368.93 7373.59 29501.01 o -29 5 1 18769.55 23732.29 33247.87 o -27 5 1 351.08 10120.23 40487.59 o -25 5 1 10147.74 9041.32 36185.28 o -23 5 1 56550.87 36160.62 36180.64 o -21 5 1 45511.26 32300.52 36002.88 o -19 5 1 31781.72 9831.26 39318.37 o -17 5 1 21063.10 8536.14 34157.88 o -15 5 1 74080.19 84203.50 5973.54 o -13 5 1 22670.33 12157.94 48631.75 o -11 5 1 27053.17 19889.22 37844.21 o -9 5 1 67578.00 68252.80 5419.64 o -7 5 1 1539072.25 1651231.63 41135.54 o -5 5 1 19571.95 22141.46 32538.61 o -3 5 1 1134.27 7146.95 28574.46 o -1 5 1 5413.58 35630.84 27296.53 o 1 5 1 75.50 5200.10 20813.75 o 3 5 1 27408.85 17155.43 17889.14 o 5 5 1 66824.69 57275.23 3050.32 o 7 5 1 135236.56 124645.64 4283.38 o 9 5 1 3157.05 5387.05 21541.54 o 11 5 1 29819.34 14260.50 26866.83 o 13 5 1 156098.81 150342.03 5754.11 o 15 5 1 17186.85 7375.38 29488.18 o 17 5 1 11838.89 7321.39 29258.89 o 19 5 1 76936.63 79032.49 5285.74 o 21 5 1 18998.44 8222.24 32928.96 o 23 5 1 71225.27 68577.15 4937.93 o 25 5 1 5817.85 8247.41 33009.65 o 27 5 1 13724.46 9201.67 36846.70 o 29 5 1 38819.11 35916.62 4368.69 o -26 6 1 93.04 8320.17 33287.33 o -24 6 1 2675.97 8593.77 34388.40 o -22 6 1 15152.73 10088.72 40348.21 o -20 6 1 210.46 9286.87 37120.79 o -18 6 1 27228.61 52766.31 38714.41 o -16 6 1 12746.52 9615.15 38487.29 o -14 6 1 26327.15 25936.55 4881.86 o -12 6 1 1358.74 8353.65 33441.27 o -10 6 1 5796.85 8280.85 33156.74 o -8 6 1 44963.34 50868.09 6924.73 o -6 6 1 16861.85 8108.87 32435.50 o -4 6 1 954.80 12667.09 50695.02 o -2 6 1 12322.12 15069.79 28872.66 o 0 6 1 67475.70 69493.16 4304.53 o 2 6 1 2888.24 5287.00 21168.00 o 4 6 1 1015.14 4493.49 17960.62 o 6 6 1 4934.50 4327.07 17314.94 o 8 6 1 2628.82 4566.93 18281.05 o 10 6 1 3162.65 5187.00 20754.66 o 12 6 1 3075.13 8093.83 32368.66 o 14 6 1 958.12 17307.22 26774.18 o 16 6 1 71.71 7480.15 29893.92 o 18 6 1 6527.74 8574.21 34323.52 o 20 6 1 16988.25 9275.46 37061.85 o 22 6 1 30766.48 8843.44 35347.08 o 24 6 1 6.09 12606.90 50427.62 o 26 6 1 3214.75 21687.86 33768.53 o -21 7 1 9500.55 15822.01 63314.72 o -19 7 1 4228.72 9607.32 38455.95 o -17 7 1 6261.17 13614.61 54485.10 o -15 7 1 33755.85 37469.50 47140.34 o -13 7 1 5657.11 10114.24 40490.29 o -11 7 1 4146.26 9867.37 39496.16 o -9 7 1 26455.50 45656.47 39554.27 o -7 7 1 425627.66 488149.84 10511.69 o -5 7 1 17758.72 24919.66 4134.38 o -3 7 1 109.28 7833.49 31360.63 o -1 7 1 30.39 8260.16 33013.97 o 1 7 1 1369.32 6913.59 27627.69 o 3 7 1 3806.41 5373.71 21488.16 o 5 7 1 15899.58 5021.15 20071.25 o 7 7 1 31406.50 28418.83 20215.32 o 9 7 1 4902.36 5433.78 21735.11 o 11 7 1 19809.42 14603.93 25753.59 o 13 7 1 45903.30 19991.73 29303.87 o 15 7 1 13800.52 18996.87 30312.31 o 17 7 1 931.38 8480.25 33921.02 o 19 7 1 28829.90 32004.61 33631.84 o 21 7 1 6975.65 8640.84 34570.04 o -12 8 1 239.39 10100.22 40394.20 o -10 8 1 1396.79 10200.36 40794.76 o -8 8 1 24726.11 53002.99 40712.54 o -6 8 1 1939.05 8993.71 35981.50 o -4 8 1 602.89 8306.88 33254.20 o -2 8 1 10112.06 8974.58 35878.33 o 0 8 1 44474.53 56491.00 4769.28 o 2 8 1 1082.60 6880.22 27487.54 o 4 8 1 699.14 6006.83 24047.32 o 6 8 1 5021.45 5567.10 22248.40 o 8 8 1 796.60 18253.84 24607.36 o 10 8 1 2374.02 7620.35 30468.07 o 12 8 1 533.66 6180.15 24720.62 o -36 0 2 1946.67 7273.64 29074.54 o -34 0 2 17565.16 7828.52 31294.06 o -32 0 2 25815.00 26769.53 31011.04 o -30 0 2 63215.86 8921.30 35671.86 o -28 0 2 35619.92 33084.66 29182.54 o -26 0 2 58849.48 51715.70 4724.48 o -24 0 2 96853.06 91365.70 5322.21 o -22 0 2 362165.28 331780.91 8852.41 o -20 0 2 375863.25 382335.44 9431.59 o -18 0 2 261960.25 247692.73 8154.71 o -16 0 2 226857.95 219279.67 7912.12 o -14 0 2 1727122.88 2049261.00 75077.86 o -10 0 2 435.67 45448.34 14687.21 o -8 0 2 755736.94 891131.25 41341.21 o -6 0 2 2599.17 14382.89 13015.95 o -4 0 2 8116.52 14232.36 3109.37 o 2 0 2 32074.88 42269.30 2917.43 o 4 0 2 176153.55 176438.67 12015.63 o 6 0 2 416739.47 390218.59 17294.72 o 8 0 2 253.53 13700.40 18060.54 o 10 0 2 100543.98 98435.96 5379.09 o 12 0 2 340637.94 344754.59 11004.24 o 14 0 2 108357.65 101714.88 5609.23 o 16 0 2 252106.50 294774.66 8187.44 o 18 0 2 143.00 4586.77 18340.40 o 20 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