#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014964.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_2014964_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; Thallium(III) selenite, Tl~2~(SeO~3~)~3~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i76 _journal_page_last i78 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.549 _cell_angle_gamma 90.000 _cell_length_a 4.5666 _cell_length_b 11.2194 _cell_length_c 16.7595 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file bc1073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH507 TL/SEO SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 631.76 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 399125.72 424505.91 33116.69 o 4 0 0 36446.82 39031.25 3900.70 o 1 1 0 1665.11 1793.21 130.49 o 2 1 0 1803.03 2195.41 154.74 o 3 1 0 1453.70 1684.77 220.61 o 4 1 0 1737.10 1895.53 1038.36 o 5 1 0 1063.04 325.66 1177.97 o 0 2 0 37806.05 34293.30 1155.65 o 1 2 0 228126.67 213541.47 4982.13 o 2 2 0 11274.31 11669.68 279.33 o 3 2 0 51920.27 49405.32 2728.50 o 4 2 0 1211.51 939.12 268.74 o 5 2 0 309.85 778.10 569.91 o 1 3 0 24123.24 23386.38 542.18 o 2 3 0 49551.65 50947.22 1138.76 o 3 3 0 33770.83 34949.96 907.68 o 4 3 0 14337.43 15839.89 720.82 o 5 3 0 23664.05 27578.71 2466.37 o 0 4 0 94057.16 91423.48 2976.36 o 1 4 0 789.44 736.29 56.33 o 2 4 0 78378.69 82151.99 1824.92 o 3 4 0 5167.00 5590.38 226.30 o 4 4 0 24865.99 25976.09 1154.58 o 5 4 0 14358.09 12294.77 989.10 o 1 5 0 845.58 862.33 86.00 o 2 5 0 42524.79 41916.59 967.72 o 3 5 0 5874.40 6123.32 211.20 o 4 5 0 46067.91 51108.81 1915.37 o 5 5 0 710.96 1219.19 633.43 o 0 6 0 1642.46 2573.17 162.00 o 1 6 0 29485.35 29309.44 651.26 o 2 6 0 407.49 911.21 80.17 o 3 6 0 772.41 1406.38 151.79 o 4 6 0 10644.72 10711.56 438.37 o 5 6 0 8626.09 10949.57 1226.72 o 1 7 0 13938.88 14514.53 353.29 o 2 7 0 396.75 955.34 92.29 o 3 7 0 33106.27 36094.10 1038.29 o 4 7 0 3267.88 3101.60 293.76 o 5 7 0 10867.06 10622.71 1591.95 o 0 8 0 48739.74 50303.11 1647.50 o 1 8 0 105758.18 111657.76 2565.22 o 2 8 0 15755.19 17633.05 460.63 o 3 8 0 45993.48 50288.10 1539.25 o 4 8 0 3859.99 3445.17 277.28 o 1 9 0 1364.39 1777.08 130.65 o 2 9 0 3625.44 4391.36 265.55 o 3 9 0 6926.00 7777.81 354.16 o 4 9 0 2277.65 2338.55 343.50 o 0 10 0 90430.88 98592.28 3753.37 o 1 10 0 39830.20 43678.84 1302.08 o 2 10 0 41334.81 42599.68 1306.55 o 3 10 0 1391.00 1785.43 255.18 o 4 10 0 6733.57 5059.30 576.53 o 1 11 0 2975.11 3139.08 233.51 o 2 11 0 1028.30 1835.94 256.16 o 3 11 0 3981.94 3982.46 554.71 o 0 12 0 1682.95 1656.57 452.80 o 1 12 0 115748.53 129794.37 5359.99 o 2 12 0 413.99 167.63 145.56 o 3 12 0 35188.86 39378.58 3255.96 o 1 13 0 816.00 467.06 208.58 o 2 13 0 8195.67 9329.13 573.16 o 0 14 0 7376.05 8188.69 1085.12 o 1 14 0 7567.98 6706.08 664.65 o -5 0 1 36309.03 34977.93 4068.32 o -3 0 1 31431.51 26564.27 2490.48 o -1 0 1 8840.28 9556.79 340.61 o 1 0 1 1576.67 1454.37 84.89 o 3 0 1 469.07 949.26 808.99 o 5 0 1 9596.56 9058.11 2017.18 o -5 1 1 828.57 1175.19 1140.70 o -4 1 1 13600.91 10768.12 1342.03 o -3 1 1 82.20 212.98 106.18 o -2 1 1 9962.89 9099.27 473.05 o -1 1 1 13227.49 13631.69 326.50 o 1 1 1 107137.89 102365.39 2618.54 o 2 1 1 89531.40 92944.17 2245.90 o 3 1 1 80969.59 82348.22 2932.11 o 4 1 1 64900.65 69601.66 4231.62 o 5 1 1 36242.56 36743.10 2623.38 o -5 2 1 5077.51 5914.98 969.66 o -4 2 1 48681.66 53087.09 5525.29 o -3 2 1 2080.75 2488.58 142.51 o -2 2 1 35148.05 36241.66 823.12 o -1 2 1 76767.91 72344.13 1670.90 o 0 2 1 357.04 642.80 45.29 o 1 2 1 141760.33 140781.52 3121.24 o 2 2 1 1788.61 1821.95 96.66 o 3 2 1 19483.07 19784.36 823.64 o 4 2 1 1233.79 1093.05 85.35 o 5 2 1 43.41 -474.72 528.62 o -5 3 1 2962.07 2160.92 625.93 o -4 3 1 203.63 328.78 94.56 o -3 3 1 953.50 1268.78 63.94 o -2 3 1 4223.18 4862.50 136.49 o -1 3 1 8132.82 8956.89 211.02 o 0 3 1 4714.66 4777.27 134.14 o 1 3 1 48293.35 45568.18 1041.34 o 2 3 1 10634.29 10663.78 249.32 o 3 3 1 69220.19 70537.04 1867.00 o 4 3 1 14523.17 15697.04 644.68 o 5 3 1 20325.43 24090.41 2063.94 o -5 4 1 3502.15 3260.82 402.70 o -4 4 1 3018.61 3173.28 187.82 o -3 4 1 17381.80 18080.36 515.56 o -2 4 1 51656.00 52752.27 1228.57 o -1 4 1 9821.45 9150.10 223.74 o 0 4 1 241413.22 220918.88 4975.86 o 1 4 1 48951.18 47108.16 1043.44 o 2 4 1 174683.16 179096.50 4004.33 o 3 4 1 24651.06 25068.45 742.98 o 4 4 1 16336.74 17686.63 778.17 o 5 4 1 3520.95 2863.98 418.89 o -5 5 1 617.21 561.53 262.90 o -4 5 1 598.89 1189.35 132.62 o -3 5 1 17789.83 18006.28 520.51 o -2 5 1 3392.79 3576.40 124.27 o -1 5 1 48918.38 48051.25 1077.79 o 0 5 1 1756.23 1559.14 79.31 o 1 5 1 5470.15 5498.17 176.00 o 2 5 1 2667.98 3081.91 165.62 o 3 5 1 2628.59 2657.24 146.04 o 4 5 1 38.47 220.51 93.74 o 5 5 1 1459.93 2072.23 452.52 o -5 6 1 124.31 855.75 565.06 o -4 6 1 1176.62 1463.76 106.78 o -3 6 1 18092.76 20104.49 626.85 o -2 6 1 27687.92 29362.44 717.13 o -1 6 1 95538.35 96827.30 2128.77 o 0 6 1 70250.09 68885.83 1509.66 o 1 6 1 119576.29 120185.15 2604.95 o 2 6 1 15837.55 16041.81 372.91 o 3 6 1 19900.53 21726.66 574.69 o 4 6 1 492.17 448.17 100.50 o 5 6 1 710.90 1268.62 365.68 o -5 7 1 2997.65 3194.49 420.37 o -4 7 1 11282.61 10274.86 614.02 o -3 7 1 16955.34 17698.27 533.33 o -2 7 1 43529.32 45847.40 1125.20 o -1 7 1 12057.71 13008.43 330.89 o 0 7 1 22572.43 21497.05 494.08 o 1 7 1 134.12 394.33 89.11 o 2 7 1 834.75 1338.79 125.46 o 3 7 1 21361.85 23950.99 768.34 o 4 7 1 181.99 225.87 128.19 o 5 7 1 15718.23 9049.29 1816.91 o -4 8 1 8505.45 10057.93 887.84 o -3 8 1 112.16 413.01 102.43 o -2 8 1 17074.56 18991.99 474.21 o -1 8 1 28055.31 31106.47 736.66 o 0 8 1 15502.24 17431.35 440.52 o 1 8 1 39984.00 41828.26 999.05 o 2 8 1 19937.36 22884.84 567.49 o 3 8 1 13666.97 15361.04 541.32 o 4 8 1 5617.09 5643.29 385.00 o -4 9 1 756.68 734.75 210.36 o -3 9 1 12153.55 12541.95 516.40 o -2 9 1 981.83 1364.82 129.40 o -1 9 1 16192.97 18753.51 501.29 o 0 9 1 18348.95 19880.86 523.74 o 1 9 1 10130.07 10825.38 309.71 o 2 9 1 85133.72 91370.55 2589.42 o 3 9 1 799.69 1056.41 134.00 o 4 9 1 54732.56 52681.09 7322.80 o -4 10 1 453.55 -96.07 179.98 o -3 10 1 24330.11 22708.82 1036.64 o -2 10 1 70.61 533.79 114.42 o -1 10 1 489.76 1567.16 219.65 o 0 10 1 1218.36 2546.00 212.66 o 1 10 1 10216.95 12341.98 467.23 o 2 10 1 1273.07 1714.67 203.04 o 3 10 1 7851.06 7585.15 404.39 o 4 10 1 242.78 306.01 189.45 o -3 11 1 6701.00 7056.20 755.40 o -2 11 1 10894.24 11135.80 500.45 o -1 11 1 591.73 819.39 149.43 o 0 11 1 19118.75 21436.20 858.31 o 1 11 1 10465.46 11432.73 475.98 o 2 11 1 20170.69 18103.15 824.34 o 3 11 1 36769.81 36441.93 1971.10 o -3 12 1 965.22 1858.38 460.07 o -2 12 1 1349.19 1340.45 191.51 o -1 12 1 5825.91 9077.78 576.00 o 0 12 1 8310.72 6906.63 410.30 o 1 12 1 11210.00 14227.37 766.00 o 2 12 1 4393.20 4031.88 293.59 o 3 12 1 3272.47 3518.70 647.98 o -1 13 1 274.87 721.11 184.34 o 0 13 1 12392.46 12164.04 649.72 o 1 13 1 3251.37 4207.85 315.79 o -1 14 1 135.72 -35.86 186.97 o 0 14 1 26674.09 28054.82 1718.91 o 1 14 1 5162.08 5887.97 645.48 o -4 0 2 49872.48 36208.61 3501.50 o -2 0 2 1202.87 1249.13 137.94 o 2 0 2 27909.85 23533.20 1715.03 o 4 0 2 528.77 797.08 1125.70 o -5 1 2 6412.27 2789.99 1268.73 o -4 1 2 14294.70 9847.52 1134.27 o -3 1 2 45040.48 37135.19 2294.86 o -2 1 2 31228.47 29011.96 1215.21 o -1 1 2 42913.29 40945.94 1016.36 o 0 1 2 63297.55 55048.32 1510.06 o 1 1 2 202.39 284.51 45.99 o 2 1 2 19420.18 19413.24 457.69 o 3 1 2 31461.54 32135.67 1209.72 o 4 1 2 15933.10 10415.83 1820.00 o 5 1 2 14878.07 17214.41 3008.78 o -5 2 2 2164.06 5345.76 1572.54 o -4 2 2 22370.17 23224.66 2716.77 o -3 2 2 6.60 307.61 77.94 o -2 2 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1 3 1826.17 2344.43 84.07 o 2 1 3 20947.63 21016.88 450.13 o 3 1 3 12686.86 12941.12 318.61 o 4 1 3 38128.84 40686.15 1388.32 o 5 1 3 18158.52 20795.74 1840.17 o -5 2 3 24688.30 23072.04 3256.24 o -4 2 3 2095.20 1956.82 142.48 o -3 2 3 47888.68 50314.19 2133.43 o -2 2 3 42.74 169.27 58.48 o -1 2 3 6302.53 6463.03 160.30 o 0 2 3 10105.36 8807.70 241.27 o 1 2 3 15469.33 14430.73 355.74 o 2 2 3 36188.63 36146.51 719.63 o 3 2 3 4430.77 4388.33 138.86 o 4 2 3 5169.35 4782.57 254.28 o 5 2 3 330.85 330.57 462.49 o -5 3 3 821.61 1335.87 445.10 o -4 3 3 32216.80 33232.29 2131.74 o -3 3 3 36630.38 36055.70 930.30 o -2 3 3 63862.60 63150.96 1407.73 o -1 3 3 32407.47 30049.57 711.84 o 0 3 3 34755.64 33734.36 777.41 o 1 3 3 1323.99 1297.19 65.45 o 2 3 3 9478.35 9274.90 242.10 o 3 3 3 22915.01 23837.07 565.54 o 4 3 3 27.18 469.50 159.85 o 5 3 3 24616.88 24127.29 2206.13 o -5 4 3 2272.23 2481.95 371.58 o -4 4 3 75536.38 81449.60 3972.56 o -3 4 3 10633.89 10435.18 312.60 o -2 4 3 68374.94 68509.95 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