#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213325.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_2213325_Fobs loop_ _publ_author_name 'Weil, Matthias' 'St\"oger, Berthold' _publ_section_title ; Redetermination of SrTe~3~O~8~ from a hydrothermally grown single crystal ; _journal_coeditor_code GW2008 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i116 _journal_page_last i118 _journal_volume 63 _journal_year 2007 _space_group_IT_number 84 _symmetry_space_group_name_Hall '-P 4c' _symmetry_space_group_name_H-M 'P 42/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8321 _cell_length_b 6.8321 _cell_length_c 6.7605 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.6910 _[local]_cod_data_source_file gw2008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SrTe3O8 in P4(2)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.57 _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' '-y, x, z+1/2' 'y, -x, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z-1/2' '-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 0 1 0 26.64 26.22 5.77 o -1 2 0 49675.67 47651.39 540.29 o 0 2 0 12511.88 12329.67 133.70 o 1 2 0 3185.76 2835.04 52.36 o 2 2 0 62.85 61.87 13.39 o -2 3 0 2129.09 1850.42 25.16 o -1 3 0 11421.12 12971.14 130.13 o 1 3 0 27949.37 28247.08 332.58 o 2 3 0 1473.19 1347.28 22.73 o 3 3 0 66.33 46.15 5.93 o -3 4 0 4957.38 5220.23 68.85 o -2 4 0 54769.82 54490.02 536.50 o -1 4 0 1583.22 1465.10 22.96 o 0 4 0 21791.75 21612.28 298.07 o 1 4 0 2020.50 2270.05 34.12 o 2 4 0 3810.94 3372.72 55.45 o 3 4 0 15864.22 15670.00 202.24 o 4 4 0 5397.13 5338.26 82.86 o -4 5 0 1023.66 988.32 28.75 o -3 5 0 15.19 50.94 11.71 o -2 5 0 126.41 119.76 8.03 o -1 5 0 14203.89 14989.10 154.08 o 0 5 0 15983.18 15650.38 176.32 o 1 5 0 968.97 1063.31 27.45 o 2 5 0 5627.75 5225.59 93.70 o 3 5 0 15572.50 15664.12 205.68 o 4 5 0 604.72 555.41 21.76 o 5 5 0 469.20 429.54 20.31 o -5 6 0 2287.48 2357.61 61.58 o -4 6 0 514.58 508.04 21.79 o -3 6 0 7101.19 7221.13 126.94 o -2 6 0 7699.00 7514.22 207.58 o -1 6 0 7179.85 6708.30 155.92 o 0 6 0 493.84 469.74 19.45 o 1 6 0 591.61 614.71 28.62 o 2 6 0 18949.55 18737.27 244.25 o 3 6 0 2041.04 1907.90 50.55 o 4 6 0 13460.42 13490.95 186.98 o 5 6 0 4191.34 4116.44 76.45 o 6 6 0 4514.31 4360.17 95.56 o -6 7 0 1081.00 1107.23 54.44 o -5 7 0 56.36 179.68 33.27 o -4 7 0 2742.99 2860.87 86.88 o -3 7 0 769.88 721.58 81.24 o -2 7 0 2865.39 2791.46 55.47 o -1 7 0 504.79 521.78 25.99 o 0 7 0 428.89 410.76 19.77 o 1 7 0 1625.95 1583.38 39.55 o 2 7 0 2341.32 2334.03 51.34 o 3 7 0 1693.87 1648.28 42.68 o 4 7 0 1994.80 1905.03 47.93 o 5 7 0 9.31 50.64 20.38 o 6 7 0 780.88 786.66 37.46 o -5 8 0 2132.50 2002.73 80.89 o -4 8 0 4855.52 4601.01 123.25 o -3 8 0 7.53 15.74 17.38 o -2 8 0 11643.74 11512.42 239.96 o -1 8 0 33.87 55.60 12.77 o 0 8 0 208.33 199.77 19.59 o 1 8 0 2001.22 1988.72 48.47 o 2 8 0 3782.64 3676.24 72.68 o 3 8 0 4250.11 4232.78 81.54 o 4 8 0 59.57 108.17 40.32 o 5 8 0 43.25 71.16 15.44 o -3 9 0 4969.30 4803.13 194.22 o -2 9 0 1133.79 1036.96 74.77 o -1 9 0 866.19 840.55 47.08 o 0 9 0 5995.20 5976.64 152.30 o 1 9 0 2761.22 2717.91 73.57 o 2 9 0 111.96 93.39 14.46 o 3 9 0 552.75 512.87 33.70 o 4 9 0 1511.96 1671.68 70.70 o 0 1 1 86.06 97.47 3.35 o 1 1 1 5180.33 5584.92 42.14 o -1 2 1 9845.55 10638.39 75.40 o 0 2 1 15197.69 16033.91 115.85 o 1 2 1 27233.95 28590.14 204.85 o 2 2 1 663.27 650.35 9.16 o -2 3 1 5709.11 6047.40 46.62 o -1 3 1 3882.43 3801.09 31.02 o 0 3 1 7215.61 7577.07 56.00 o 1 3 1 50.52 73.50 6.60 o 2 3 1 38247.21 39479.70 282.52 o 3 3 1 11110.11 11562.82 89.07 o -3 4 1 2528.34 2546.43 28.50 o -2 4 1 1004.85 974.90 12.88 o -1 4 1 2890.44 2828.61 25.91 o 0 4 1 4440.42 4688.35 39.83 o 1 4 1 13308.53 14104.88 106.04 o 2 4 1 242.32 212.40 6.79 o 3 4 1 1614.34 1639.43 22.80 o 4 4 1 4279.03 4254.97 49.53 o -4 5 1 13982.11 13953.76 142.00 o -3 5 1 34.16 44.28 5.16 o -2 5 1 1.25 14.14 4.28 o -1 5 1 252.29 282.47 16.62 o 0 5 1 526.15 571.30 11.80 o 1 5 1 10335.14 10580.92 98.50 o 2 5 1 231.13 209.63 9.39 o 3 5 1 0.92 12.84 5.16 o 4 5 1 10.51 31.72 5.97 o 5 5 1 1743.18 1654.09 31.29 o -5 6 1 6626.08 6462.90 79.88 o -4 6 1 43.96 70.92 8.18 o -3 6 1 11298.43 11568.05 120.49 o -2 6 1 7689.51 7175.70 143.35 o -1 6 1 2216.19 2160.45 28.17 o 0 6 1 65.40 79.34 7.28 o 1 6 1 8358.12 8313.19 85.10 o 2 6 1 74.19 72.52 7.32 o 3 6 1 1358.63 1305.86 26.75 o 4 6 1 2039.71 2037.04 36.20 o 5 6 1 1810.10 1689.77 33.34 o 6 6 1 1805.59 1764.18 35.50 o -6 7 1 220.83 278.58 20.40 o -5 7 1 1913.64 1809.82 43.00 o -4 7 1 5080.38 5110.03 80.66 o -3 7 1 197.53 221.12 14.88 o -2 7 1 709.17 722.74 19.53 o -1 7 1 1081.24 1039.97 28.73 o 0 7 1 17999.66 18178.86 169.18 o 1 7 1 957.56 941.86 21.33 o 2 7 1 1926.17 1893.85 32.16 o 3 7 1 3033.31 2831.77 52.87 o 4 7 1 3004.43 2962.05 47.94 o 5 7 1 1473.53 1372.48 31.48 o 6 7 1 141.06 184.07 16.00 o -5 8 1 1054.58 1054.17 38.10 o -4 8 1 2734.51 2761.92 63.06 o -3 8 1 329.01 349.98 21.23 o -2 8 1 14.21 40.52 13.64 o -1 8 1 1329.54 1338.55 35.48 o 0 8 1 1447.51 1380.67 32.34 o 1 8 1 5018.17 4853.15 65.51 o 2 8 1 3266.90 3216.72 47.04 o 3 8 1 2564.09 2469.43 43.72 o 4 8 1 222.29 226.55 14.22 o 5 8 1 7039.67 7045.77 99.56 o -3 9 1 33.98 75.06 19.40 o -2 9 1 457.46 448.61 36.12 o -1 9 1 2876.61 2817.21 58.10 o 0 9 1 1322.50 1313.82 37.78 o 1 9 1 542.27 590.93 24.95 o 2 9 1 137.91 169.42 14.53 o 3 9 1 21.34 45.77 10.13 o 0 0 2 45943.25 44716.05 743.35 o 0 1 2 9004.95 8912.73 63.67 o 1 1 2 28382.47 28086.47 199.53 o -1 2 2 714.54 754.87 10.57 o 0 2 2 49.38 113.78 4.33 o 1 2 2 1301.25 1107.42 11.99 o 2 2 2 4767.58 4442.84 35.36 o -2 3 2 452.07 346.98 7.18 o -1 3 2 32867.83 32801.44 235.84 o 0 3 2 8971.58 8512.75 63.06 o 1 3 2 14.32 38.13 4.02 o 2 3 2 2328.45 2189.79 20.79 o 3 3 2 4258.43 4191.46 37.76 o -3 4 2 14406.68 13971.31 120.92 o -2 4 2 10990.44 11759.97 87.07 o -1 4 2 1530.07 1389.73 16.26 o 0 4 2 5435.36 6017.69 47.88 o 1 4 2 12376.68 12276.14 94.24 o 2 4 2 46.61 92.36 5.86 o 3 4 2 289.86 362.42 11.65 o 4 4 2 101.69 137.97 8.30 o -4 5 2 427.93 438.32 16.96 o -3 5 2 1761.95 1779.65 28.25 o -2 5 2 2662.24 2566.85 30.86 o -1 5 2 26220.91 25708.83 311.64 o 0 5 2 304.50 376.79 10.15 o 1 5 2 9346.87 8764.39 144.04 o 2 5 2 253.60 280.59 10.81 o 3 5 2 28317.96 28120.78 266.31 o 4 5 2 185.36 187.56 16.77 o 5 5 2 1964.57 1899.60 42.00 o -5 6 2 32.52 35.40 7.65 o -4 6 2 3128.93 3031.50 49.75 o -3 6 2 111.01 135.02 9.69 o -2 6 2 893.52 881.20 20.56 o -1 6 2 1375.83 1313.56 21.42 o 0 6 2 994.25 909.34 22.81 o 1 6 2 3856.15 3565.92 51.76 o 2 6 2 3026.19 2944.36 42.67 o 3 6 2 81.98 100.09 9.15 o 4 6 2 4822.08 4584.36 61.77 o 5 6 2 8937.28 8918.81 103.95 o 6 6 2 1852.71 1736.49 35.92 o -6 7 2 55.16 100.56 14.43 o -5 7 2 1711.63 1680.13 41.85 o -4 7 2 606.55 620.96 24.15 o -3 7 2 4625.25 4568.83 73.41 o -2 7 2 6942.98 6762.52 87.67 o -1 7 2 1901.40 1851.92 35.92 o 0 7 2 849.38 842.59 21.44 o 1 7 2 8.50 8.74 6.49 o 2 7 2 7370.64 7434.45 95.35 o 3 7 2 4505.18 4324.22 60.55 o 4 7 2 79.37 121.33 11.78 o 5 7 2 1363.98 1386.21 31.83 o 6 7 2 3.30 17.43 7.18 o -5 8 2 4165.91 4375.62 78.45 o -4 8 2 671.47 628.47 25.86 o -3 8 2 1205.35 1304.67 40.86 o -2 8 2 6050.07 5884.86 103.59 o -1 8 2 1714.82 1789.99 42.34 o 0 8 2 150.36 177.06 13.28 o 1 8 2 78.89 115.65 11.72 o 2 8 2 448.82 441.97 19.85 o 3 8 2 1096.82 944.16 28.45 o 4 8 2 1114.16 1130.32 31.87 o 5 8 2 109.06 131.98 12.42 o -3 9 2 7523.07 7690.09 154.55 o -2 9 2 45.43 87.79 14.46 o -1 9 2 3705.08 3851.44 71.59 o 0 9 2 2628.46 2480.89 61.31 o 1 9 2 6226.19 6500.50 102.26 o 2 9 2 762.68 782.68 26.97 o 3 9 2 3523.74 3649.84 64.32 o 0 1 3 1272.32 1387.12 14.27 o 1 1 3 6462.86 6987.93 55.12 o -1 2 3 6997.27 7387.31 58.80 o 0 2 3 16371.02 17265.73 121.70 o 1 2 3 25769.42 26860.55 185.50 o 2 2 3 2270.91 2444.17 24.29 o -2 3 3 2821.26 3006.79 30.70 o -1 3 3 6614.42 6893.86 56.43 o 0 3 3 8756.55 9313.79 73.05 o 1 3 3 24.08 44.59 4.55 o 2 3 3 36838.22 37908.17 271.75 o 3 3 3 10607.69 10768.47 89.87 o -3 4 3 968.95 959.44 17.07 o -2 4 3 802.51 783.03 13.24 o -1 4 3 3715.52 3681.64 36.93 o 0 4 3 4330.81 4331.85 39.45 o 1 4 3 14987.89 15466.49 117.54 o 2 4 3 16.41 24.78 4.61 o 3 4 3 1370.31 1324.05 22.19 o 4 4 3 5599.17 5702.15 63.50 o -4 5 3 12893.07 13035.31 136.13 o -3 5 3 3.49 16.04 5.43 o -2 5 3 279.23 295.06 9.84 o -1 5 3 3.51 18.65 4.52 o 0 5 3 487.69 502.50 11.71 o 1 5 3 11134.95 11185.42 106.07 o 2 5 3 64.18 77.07 7.83 o 3 5 3 199.26 194.96 10.98 o 4 5 3 66.25 112.30 13.28 o 5 5 3 1401.76 1377.31 29.51 o -5 6 3 7438.56 7305.05 97.51 o -4 6 3 10.05 31.48 8.03 o -3 6 3 9375.84 9600.83 105.60 o -2 6 3 7561.64 7464.91 73.84 o -1 6 3 2240.67 2250.00 39.06 o 0 6 3 526.65 576.05 17.11 o 1 6 3 5769.22 5832.45 76.70 o 2 6 3 46.69 42.97 9.10 o 3 6 3 1923.73 1839.24 33.98 o 4 6 3 1924.07 1925.30 36.07 o 5 6 3 2393.98 2211.91 40.68 o 6 6 3 1461.34 1513.68 33.84 o -6 7 3 155.40 182.33 14.84 o -5 7 3 1845.25 1838.65 49.73 o -4 7 3 4286.84 4499.87 75.66 o -3 7 3 599.63 585.77 21.02 o -2 7 3 1065.01 1082.14 27.58 o -1 7 3 922.57 907.10 22.60 o 0 7 3 17199.38 17101.53 187.01 o 1 7 3 885.75 881.30 25.07 o 2 7 3 873.88 874.01 25.73 o 3 7 3 2207.34 2100.51 42.39 o 4 7 3 2552.90 2408.06 47.26 o 5 7 3 1957.49 1950.31 39.51 o 6 7 3 114.16 173.60 13.30 o -4 8 3 2323.77 2471.00 61.21 o -3 8 3 394.77 434.45 25.21 o -2 8 3 13.73 29.06 11.11 o -1 8 3 2021.63 2104.48 53.14 o 0 8 3 897.19 926.64 30.22 o 1 8 3 4383.38 4248.01 66.73 o 2 8 3 3637.92 3677.81 61.82 o 3 8 3 2321.45 2272.82 46.91 o 4 8 3 31.85 42.51 9.57 o -2 9 3 364.82 438.93 51.13 o -1 9 3 2953.95 2905.76 92.83 o 0 9 3 1191.37 1138.28 40.31 o 1 9 3 164.53 218.53 18.81 o 2 9 3 58.02 88.43 12.37 o 0 0 4 79283.77 73749.63 1009.95 o 0 1 4 33.63 39.88 5.08 o 1 1 4 3093.91 3561.02 30.88 o -1 2 4 18849.51 18873.63 140.36 o 0 2 4 7417.37 7338.82 56.95 o 1 2 4 2116.93 1952.17 20.13 o 2 2 4 253.47 226.66 7.65 o -2 3 4 1823.60 1728.07 21.20 o -1 3 4 6068.10 6434.66 54.86 o 0 3 4 197.45 245.15 7.62 o 1 3 4 8773.53 8687.36 70.34 o 2 3 4 726.45 647.93 15.24 o 3 3 4 24.31 37.20 4.79 o -3 4 4 2709.73 2719.64 37.31 o -2 4 4 28064.44 28101.94 207.45 o -1 4 4 1002.90 953.41 16.18 o 0 4 4 14900.73 14473.25 146.66 o 1 4 4 1135.79 1160.13 20.43 o 2 4 4 3450.75 3262.40 37.92 o 3 4 4 7555.26 7599.99 73.82 o 4 4 4 3812.36 3840.10 48.77 o -4 5 4 730.30 767.21 19.57 o -3 5 4 37.39 63.50 8.88 o -2 5 4 65.95 102.38 9.19 o -1 5 4 8272.23 8500.16 80.54 o 0 5 4 7621.79 7248.04 156.47 o 1 5 4 735.52 745.40 17.47 o 2 5 4 4082.60 3950.81 51.56 o 3 5 4 10148.86 10043.11 119.14 o 4 5 4 687.01 696.03 20.47 o 5 5 4 75.20 121.94 10.57 o -5 6 4 1525.99 1662.21 37.99 o -4 6 4 217.15 211.37 14.23 o -3 6 4 3704.43 3701.37 53.08 o -2 6 4 5215.22 5309.60 62.14 o -1 6 4 5462.64 5333.89 71.77 o 0 6 4 427.38 429.21 16.65 o 1 6 4 195.48 209.26 13.06 o 2 6 4 10975.94 10900.60 129.31 o 3 6 4 1265.34 1218.83 30.46 o 4 6 4 9763.85 9674.64 120.70 o 5 6 4 2841.93 2749.84 51.67 o 6 6 4 3967.30 3964.16 66.59 o -5 7 4 84.62 133.61 26.63 o -4 7 4 2362.74 2469.08 53.11 o -3 7 4 648.54 610.53 22.11 o -2 7 4 1690.58 1615.36 39.11 o -1 7 4 86.13 112.23 10.92 o 0 7 4 248.05 239.40 16.20 o 1 7 4 1214.48 1277.91 31.64 o 2 7 4 1590.73 1546.58 37.11 o 3 7 4 990.19 959.41 28.42 o 4 7 4 973.59 953.56 29.12 o 5 7 4 21.45 34.03 9.26 o -4 8 4 3128.54 3281.99 85.57 o -3 8 4 7.39 13.81 10.18 o -2 8 4 9390.98 9584.08 177.26 o -1 8 4 30.27 58.33 12.94 o 0 8 4 299.37 328.29 19.82 o 1 8 4 976.76 1029.58 33.58 o 2 8 4 2715.39 2729.55 52.36 o 3 8 4 3239.55 3278.33 60.01 o 4 8 4 26.40 41.09 10.59 o 0 9 4 4760.15 4981.44 114.76 o 0 1 5 36.19 56.84 6.24 o 1 1 5 1321.33 1319.73 18.28 o -1 2 5 4419.07 4324.71 58.06 o 0 2 5 5470.83 5259.14 96.69 o 1 2 5 11843.66 11895.60 114.80 o 2 2 5 164.80 197.70 7.41 o -2 3 5 3027.33 3049.29 32.73 o -1 3 5 1516.34 1496.17 20.30 o 0 3 5 3029.32 3060.09 33.89 o 1 3 5 11.21 29.47 6.65 o 2 3 5 16857.37 17320.37 139.40 o 3 3 5 4959.40 4890.99 52.61 o -3 4 5 2054.52 1988.83 29.40 o -2 4 5 578.86 534.40 12.33 o -1 4 5 998.89 946.66 18.02 o 0 4 5 1644.83 1634.56 24.52 o 1 4 5 5635.55 5796.04 59.21 o 2 4 5 255.41 243.00 10.93 o 3 4 5 940.40 923.51 20.45 o 4 4 5 1952.76 1933.29 34.94 o -4 5 5 8212.03 8181.94 89.78 o -3 5 5 55.65 62.83 7.63 o -2 5 5 76.57 71.13 7.10 o -1 5 5 260.04 257.73 11.96 o 0 5 5 417.03 460.77 14.76 o 1 5 5 5042.00 5046.79 59.18 o 2 5 5 182.16 199.65 14.66 o 3 5 5 30.01 49.96 10.73 o 4 5 5 7.10 23.34 7.96 o 5 5 5 1088.38 1075.98 29.88 o -5 6 5 3759.52 3794.11 70.51 o -4 6 5 85.83 92.07 11.41 o -3 6 5 6990.48 6972.26 85.55 o -2 6 5 4120.66 4137.51 52.93 o -1 6 5 1418.48 1436.12 29.43 o 0 6 5 1.55 10.06 6.37 o 1 6 5 5530.88 5575.15 86.11 o 2 6 5 35.49 49.87 9.35 o 3 6 5 467.06 457.97 19.85 o 4 6 5 1157.24 1139.06 31.32 o 5 6 5 945.16 900.75 28.63 o 6 6 5 1224.39 1181.07 48.16 o -4 7 5 3451.20 3688.35 69.40 o -3 7 5 35.33 51.04 12.29 o -2 7 5 357.06 373.24 22.78 o -1 7 5 702.17 700.33 26.16 o 0 7 5 10525.38 10732.80 164.71 o 1 7 5 516.56 520.98 21.11 o 2 7 5 1740.13 1695.99 39.01 o 3 7 5 2061.24 1989.27 43.74 o 4 7 5 2107.62 2096.85 46.14 o -2 8 5 6.68 18.75 13.20 o -1 8 5 649.94 699.80 31.51 o 0 8 5 1085.81 1058.83 34.53 o 1 8 5 3327.87 3395.30 67.58 o 2 8 5 1848.78 1875.74 43.64 o 0 0 6 21794.04 21933.22 383.89 o 0 1 6 4000.27 3790.76 39.68 o 1 1 6 11430.73 11133.83 94.36 o -1 2 6 2881.87 2957.38 41.18 o 0 2 6 49.08 83.97 9.50 o 1 2 6 672.66 607.21 14.61 o 2 2 6 1941.22 1809.34 25.14 o -2 3 6 468.91 446.62 12.38 o -1 3 6 13490.00 12960.40 109.75 o 0 3 6 4785.86 4620.20 47.76 o 1 3 6 364.77 403.96 17.29 o 2 3 6 1106.63 1090.55 19.26 o 3 3 6 2327.92 2230.70 34.28 o -3 4 6 7653.31 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