#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181055 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/35/2213598.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_2213598_Fobs loop_ _publ_author_name 'H\"oss, Patrick' 'Schleid, Thomas' _publ_section_title ; Y~2~TeO~6~ with the La~2~TeO~6~-type structure ; _journal_coeditor_code WM2106 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i133 _journal_page_last i135 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2456 _cell_length_b 9.0361 _cell_length_c 9.9312 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7509 _cod_data_source_file wm2106Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2 Te O6 (CCDPH29 in P212121)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.96 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 77261.81 75137.75 1053.35 o 4 0 0 38872.71 38005.53 530.67 o 6 0 0 3934.95 4357.08 187.73 o 1 1 0 940.11 956.90 22.13 o 2 1 0 551.72 496.03 20.20 o 3 1 0 1239.19 1145.88 39.36 o 4 1 0 9851.94 9422.58 152.18 o 5 1 0 3090.39 2748.01 144.07 o 6 1 0 6088.57 6148.36 256.60 o 0 2 0 15065.87 15381.22 333.60 o 1 2 0 21634.57 21992.02 679.33 o 2 2 0 3544.69 3414.55 74.76 o 3 2 0 6218.36 6551.71 273.61 o 4 2 0 2247.96 2274.73 83.47 o 5 2 0 7418.50 7155.27 381.32 o 6 2 0 175.53 232.40 21.88 o 1 3 0 1208.53 1132.68 31.84 o 2 3 0 1209.23 1329.29 45.19 o 3 3 0 21951.41 21920.54 642.10 o 4 3 0 66.47 96.91 16.84 o 5 3 0 24794.86 25439.48 1090.63 o 6 3 0 24.07 64.94 28.89 o 0 4 0 3424.79 3269.30 91.83 o 1 4 0 1860.60 2024.07 38.38 o 2 4 0 19626.66 19514.81 562.54 o 3 4 0 12.60 35.40 14.23 o 4 4 0 851.86 901.94 25.61 o 5 4 0 95.90 105.01 19.53 o 6 4 0 104.80 156.17 41.25 o 1 5 0 300.10 364.10 16.84 o 2 5 0 1907.79 2033.87 73.63 o 3 5 0 4378.19 4297.12 114.64 o 4 5 0 1561.52 1638.25 48.78 o 5 5 0 5515.23 5504.17 134.26 o 6 5 0 1506.40 1552.68 87.62 o 0 6 0 1845.40 2018.07 99.58 o 1 6 0 240.73 288.41 21.36 o 2 6 0 1901.68 2013.90 51.87 o 3 6 0 313.50 287.31 22.73 o 4 6 0 176.61 246.03 28.19 o 5 6 0 1300.50 1317.99 43.54 o 6 6 0 225.26 219.79 41.06 o 1 7 0 3118.76 3083.66 59.71 o 2 7 0 499.47 507.57 25.56 o 3 7 0 11999.96 12274.79 171.57 o 4 7 0 272.60 322.97 29.03 o 5 7 0 12989.34 14172.38 565.31 o 0 8 0 22736.51 23185.89 587.04 o 1 8 0 27962.15 28668.62 333.41 o 2 8 0 12179.28 12461.52 336.64 o 3 8 0 15199.10 16012.12 362.13 o 4 8 0 5904.46 6239.45 195.53 o 5 8 0 3325.09 3443.46 225.47 o 1 9 0 24.65 60.39 23.76 o 2 9 0 254.88 289.76 25.22 o 3 9 0 285.56 284.90 21.86 o 4 9 0 46.37 35.56 23.77 o 0 10 0 26257.95 27381.53 444.39 o 1 10 0 2017.89 2045.04 48.58 o 2 10 0 23772.72 24435.86 561.91 o 3 10 0 482.78 514.44 32.95 o 1 11 0 673.77 705.22 49.30 o 2 11 0 2644.05 2382.00 92.17 o 0 12 0 1209.59 1101.64 97.03 o 1 0 1 10407.09 10321.87 91.12 o 2 0 1 255.21 222.08 7.50 o 3 0 1 1044.43 933.96 40.13 o 4 0 1 2622.17 2353.75 92.89 o 5 0 1 728.71 734.06 43.39 o 6 0 1 2503.73 2338.60 85.69 o -6 1 1 5029.68 4874.98 212.63 o -5 1 1 1659.87 1613.08 79.44 o -4 1 1 8007.80 7443.63 218.61 o -3 1 1 2388.47 2270.30 78.89 o -2 1 1 2710.66 2536.19 62.82 o -1 1 1 2261.00 2216.48 55.56 o 1 1 1 1507.47 1571.62 19.27 o 2 1 1 2403.66 2294.54 53.69 o 3 1 1 1277.92 1233.41 48.91 o 4 1 1 8721.09 8652.42 97.36 o 5 1 1 1391.42 1338.59 77.84 o 6 1 1 5676.40 5744.24 285.64 o -6 2 1 8972.61 8530.49 319.62 o -5 2 1 3564.59 3362.84 169.66 o -4 2 1 10920.05 10725.55 498.47 o -3 2 1 16450.48 15673.88 253.76 o -2 2 1 8503.70 7960.25 238.29 o -1 2 1 53298.86 54195.44 1405.41 o 0 2 1 548.23 652.70 20.05 o 1 2 1 53905.42 57784.55 2108.61 o 2 2 1 8643.11 8421.44 213.58 o 3 2 1 16207.86 16091.58 214.10 o 4 2 1 10581.53 10133.72 210.88 o 5 2 1 3826.42 3646.14 119.55 o 6 2 1 9529.88 9510.93 439.14 o -6 3 1 4026.18 3747.59 190.75 o -5 3 1 4467.84 4543.40 165.53 o -4 3 1 6588.34 6369.87 224.96 o -3 3 1 5361.70 5101.50 92.83 o -2 3 1 30808.92 30594.61 683.08 o -1 3 1 5712.36 5497.45 78.37 o 0 3 1 19513.59 19311.54 452.30 o 1 3 1 6292.13 6121.77 173.77 o 2 3 1 33314.77 34362.67 1098.41 o 3 3 1 6456.86 6564.44 203.64 o 4 3 1 10068.93 10073.00 325.75 o 5 3 1 5158.28 5104.75 222.28 o 6 3 1 5810.03 5601.54 349.93 o -6 4 1 60.48 70.57 28.24 o -5 4 1 1490.73 1555.10 50.62 o -4 4 1 607.65 593.66 18.09 o -3 4 1 528.95 586.73 19.85 o -2 4 1 2301.55 2308.53 59.50 o -1 4 1 1884.57 1999.71 58.55 o 0 4 1 1744.61 1778.39 30.26 o 1 4 1 2619.03 2846.76 91.06 o 2 4 1 3704.71 3780.09 105.55 o 3 4 1 1451.96 1548.75 63.19 o 4 4 1 1407.34 1420.51 26.62 o 5 4 1 2156.92 2358.89 63.36 o 6 4 1 117.08 122.28 43.21 o -6 5 1 11425.17 11267.29 292.37 o -5 5 1 6162.64 6387.79 241.63 o -4 5 1 12788.83 13403.96 276.91 o -3 5 1 25811.78 26090.10 686.16 o -2 5 1 7493.57 7471.03 176.20 o -1 5 1 49597.64 50908.76 522.78 o 0 5 1 3749.53 3946.18 88.18 o 1 5 1 50280.45 51642.69 656.57 o 2 5 1 6502.75 6482.66 136.67 o 3 5 1 24521.14 25646.72 1041.51 o 4 5 1 11626.44 12179.08 227.56 o 5 5 1 5249.78 5533.67 188.23 o 6 5 1 10914.51 10649.66 279.56 o -6 6 1 1612.30 1495.65 69.39 o -5 6 1 4694.27 4954.48 168.95 o -4 6 1 4161.15 4277.37 113.65 o -3 6 1 10544.60 10835.14 310.61 o -2 6 1 5249.78 5298.04 142.63 o -1 6 1 11853.80 11927.79 144.85 o 0 6 1 13423.39 13784.19 244.54 o 1 6 1 10805.58 10844.98 202.40 o 2 6 1 4788.73 4919.33 101.43 o 3 6 1 9069.31 9060.23 137.93 o 4 6 1 3160.63 3380.11 109.76 o 5 6 1 3937.68 4495.01 178.43 o 6 6 1 1198.28 1198.06 100.57 o -5 7 1 179.54 179.38 23.19 o -4 7 1 2107.57 2338.64 61.33 o -3 7 1 605.45 680.67 22.41 o -2 7 1 4768.89 5190.33 173.63 o -1 7 1 1481.74 1799.38 113.28 o 0 7 1 1219.44 1427.52 110.63 o 1 7 1 1416.35 1612.09 118.60 o 2 7 1 3358.64 3446.88 90.04 o 3 7 1 754.25 797.77 23.34 o 4 7 1 872.61 870.90 31.92 o 5 7 1 222.98 176.95 30.36 o -5 8 1 750.80 865.03 50.99 o -4 8 1 3897.33 4083.43 70.86 o -3 8 1 5171.04 5341.56 125.23 o -2 8 1 1051.99 1165.78 39.79 o -1 8 1 8359.95 9095.30 309.82 o 0 8 1 111.69 151.06 18.72 o 1 8 1 8589.92 9419.16 352.25 o 2 8 1 1456.37 1508.54 37.75 o 3 8 1 5194.97 5806.73 195.73 o 4 8 1 4508.18 4705.50 143.23 o 5 8 1 863.18 993.45 57.66 o -4 9 1 6055.01 6532.40 313.53 o -3 9 1 543.50 509.64 26.51 o -2 9 1 3466.03 3784.66 70.89 o -1 9 1 1282.40 1287.42 35.33 o 0 9 1 422.27 512.75 22.99 o 1 9 1 1396.27 1480.66 59.00 o 2 9 1 3145.89 3334.12 69.42 o 3 9 1 811.64 836.76 23.56 o 4 9 1 5395.13 5994.21 440.77 o -3 10 1 3403.24 3630.96 100.62 o -2 10 1 4628.89 4465.42 82.51 o -1 10 1 3960.16 3912.92 63.65 o 0 10 1 3321.71 3345.75 60.17 o 1 10 1 3880.73 3870.21 117.36 o 2 10 1 4054.37 4101.79 71.18 o 3 10 1 2702.59 2637.94 129.65 o -2 11 1 1230.90 1208.20 43.27 o -1 11 1 151.55 160.99 29.92 o 0 11 1 712.41 719.16 33.15 o 1 11 1 478.59 530.70 33.76 o 2 11 1 1854.82 1626.51 83.84 o 0 12 1 336.64 315.90 66.33 o 0 0 2 2359.94 2354.71 41.50 o 1 0 2 6575.92 6738.22 105.55 o 2 0 2 2220.10 2078.42 49.91 o 3 0 2 26589.04 25920.60 317.55 o 4 0 2 2578.57 2549.65 107.05 o 5 0 2 24645.98 24269.69 1014.91 o 6 0 2 54.02 101.87 23.16 o -6 1 2 589.95 585.57 39.43 o -5 1 2 3512.99 3723.55 188.22 o -4 1 2 1750.63 1820.31 61.91 o -3 1 2 14281.67 14181.04 465.66 o -2 1 2 4785.48 4621.43 133.26 o -1 1 2 22888.67 23001.45 204.98 o 0 1 2 15795.73 16773.88 458.06 o 1 1 2 23747.16 23734.61 221.64 o 2 1 2 4377.57 4294.92 92.08 o 3 1 2 15471.16 15307.72 264.85 o 4 1 2 1582.28 1597.61 47.71 o 5 1 2 4376.82 4675.07 295.76 o 6 1 2 490.69 506.75 43.94 o -6 2 2 1039.22 942.87 59.10 o -5 2 2 4537.23 4423.26 190.89 o -4 2 2 1587.83 1498.45 60.15 o -3 2 2 9126.29 8781.45 185.56 o -2 2 2 878.46 889.43 35.88 o -1 2 2 6252.72 5893.95 109.22 o 0 2 2 106.81 133.72 7.50 o 1 2 2 4884.11 4583.07 78.27 o 2 2 2 1477.16 1543.70 36.27 o 3 2 2 6423.15 6459.43 99.86 o 4 2 2 1619.42 1654.46 61.59 o 5 2 2 2468.33 2397.23 91.89 o 6 2 2 1209.12 1142.93 56.96 o -6 3 2 2008.36 2016.60 70.73 o -5 3 2 420.92 448.49 34.59 o -4 3 2 11075.13 10558.77 421.20 o -3 3 2 383.81 441.28 29.18 o -2 3 2 43415.61 45583.90 1207.73 o -1 3 2 2598.79 2842.18 76.25 o 0 3 2 41905.74 43081.38 1073.42 o 1 3 2 3394.56 3733.57 105.90 o 2 3 2 42975.48 44879.97 1196.26 o 3 3 2 205.76 223.75 15.79 o 4 3 2 9283.53 9334.31 288.44 o 5 3 2 444.81 443.12 21.26 o 6 3 2 1844.88 1690.24 119.37 o -6 4 2 1705.10 1706.30 74.56 o -5 4 2 14840.52 15607.83 598.73 o -4 4 2 7207.25 7072.06 173.88 o -3 4 2 11097.51 10896.08 203.41 o -2 4 2 14013.55 13879.43 330.39 o -1 4 2 9606.57 9697.29 243.88 o 0 4 2 20119.57 20256.36 547.88 o 1 4 2 8944.94 8909.57 211.91 o 2 4 2 14580.74 14680.88 357.56 o 3 4 2 9176.41 9633.32 360.16 o 4 4 2 6797.64 7197.57 240.25 o 5 4 2 13695.62 14742.09 518.31 o 6 4 2 2369.39 2219.68 89.17 o -6 5 2 839.87 797.70 69.59 o -5 5 2 357.66 324.21 27.39 o -4 5 2 1649.57 1701.56 55.75 o -3 5 2 1355.99 1389.23 39.20 o -2 5 2 8626.68 8223.51 169.48 o -1 5 2 3134.61 3087.80 70.02 o 0 5 2 7031.52 6807.39 190.09 o 1 5 2 3350.53 3399.89 90.84 o 2 5 2 8964.15 8817.44 117.10 o 3 5 2 1830.65 1920.15 62.85 o 4 5 2 1963.43 2152.94 80.21 o 5 5 2 794.60 909.62 31.58 o 6 5 2 794.01 804.41 107.23 o -5 6 2 2432.47 2563.68 71.73 o -4 6 2 4399.61 4411.43 101.48 o -3 6 2 4416.23 4314.61 111.08 o -2 6 2 2365.28 2293.79 64.79 o -1 6 2 1679.72 1652.29 47.63 o 0 6 2 9708.22 9323.37 259.46 o 1 6 2 2554.18 2639.70 79.57 o 2 6 2 2916.42 2951.10 45.47 o 3 6 2 5862.06 6105.70 126.58 o 4 6 2 5273.37 5522.79 165.16 o 5 6 2 3900.90 4150.97 149.85 o -5 7 2 1080.53 1243.24 71.38 o -4 7 2 8647.60 8916.41 197.50 o -3 7 2 740.71 752.76 36.33 o -2 7 2 24752.84 24305.81 568.08 o -1 7 2 3044.71 2911.88 81.61 o 0 7 2 44709.20 45043.39 1100.92 o 1 7 2 1891.72 1747.07 35.71 o 2 7 2 25213.82 25528.32 414.10 o 3 7 2 477.94 505.37 18.60 o 4 7 2 9014.44 9380.11 153.85 o 5 7 2 729.29 780.03 37.19 o -5 8 2 5129.30 5154.34 240.65 o -4 8 2 5877.07 6085.77 193.36 o -3 8 2 4256.06 4277.03 88.21 o -2 8 2 2267.65 2327.17 63.26 o -1 8 2 2508.17 2407.30 54.72 o 0 8 2 18.72 52.40 12.68 o 1 8 2 2811.21 2720.34 65.65 o 2 8 2 1771.26 1700.11 34.27 o 3 8 2 5796.02 6003.07 143.42 o 4 8 2 5054.07 5240.01 155.59 o 5 8 2 6393.89 6917.53 176.08 o -4 9 2 421.53 426.13 44.82 o -3 9 2 571.46 536.53 35.71 o -2 9 2 186.64 189.91 24.90 o -1 9 2 444.91 472.35 17.37 o 0 9 2 297.76 312.45 26.40 o 1 9 2 174.64 119.16 20.50 o 2 9 2 223.43 286.38 38.27 o 3 9 2 255.09 243.58 35.58 o 4 9 2 1423.52 1348.57 130.22 o -3 10 2 7001.29 7009.55 208.36 o -2 10 2 83.08 148.06 25.61 o -1 10 2 615.11 642.65 28.44 o 0 10 2 1440.26 1590.93 116.43 o 1 10 2 636.49 627.73 28.48 o 2 10 2 418.22 500.30 26.91 o 3 10 2 7063.89 6980.66 476.73 o -2 11 2 7956.69 7615.81 167.21 o -1 11 2 6753.55 6624.72 136.28 o 0 11 2 11129.32 10800.56 223.96 o 1 11 2 6185.45 6122.07 115.85 o 2 11 2 7705.26 6939.23 384.92 o 1 0 3 5134.59 4981.01 99.28 o 2 0 3 405.40 432.88 12.24 o 3 0 3 4297.60 4106.42 79.97 o 4 0 3 800.70 775.00 25.56 o 5 0 3 642.43 588.26 25.09 o 6 0 3 122.09 136.42 23.59 o -6 1 3 501.81 455.25 25.54 o -5 1 3 3816.09 3700.45 174.45 o -4 1 3 2815.54 2704.67 104.05 o -3 1 3 32498.97 31955.12 306.00 o -2 1 3 20256.08 19783.82 470.67 o -1 1 3 43415.25 44037.00 817.16 o 0 1 3 16829.32 15998.38 267.10 o 1 1 3 45356.13 44417.05 825.23 o 2 1 3 21065.91 20970.14 426.15 o 3 1 3 32503.35 30934.25 645.29 o 4 1 3 3897.33 3830.95 83.21 o 5 1 3 4038.61 3922.53 132.52 o 6 1 3 875.85 847.14 32.41 o -6 2 3 14160.87 13557.02 729.05 o -5 2 3 3794.55 3936.65 171.03 o -4 2 3 15480.05 14644.44 534.23 o -3 2 3 8936.71 8755.89 148.64 o -2 2 3 11089.49 11061.87 318.32 o -1 2 3 21018.09 21000.93 448.89 o 0 2 3 2375.84 2332.90 46.43 o 1 2 3 18776.55 18335.13 244.47 o 2 2 3 9454.71 9330.52 171.32 o 3 2 3 9684.49 9119.47 231.96 o 4 2 3 14748.94 14437.71 386.19 o 5 2 3 4077.79 3952.00 114.66 o 6 2 3 12864.00 12067.13 452.08 o -6 3 3 1132.87 1038.31 55.33 o -5 3 3 3246.36 3339.57 112.95 o -4 3 3 228.31 281.77 17.76 o -3 3 3 2562.96 2603.33 84.65 o -2 3 3 1570.01 1618.92 44.28 o -1 3 3 9356.03 9450.87 198.82 o 0 3 3 1056.22 1121.86 39.95 o 1 3 3 7684.55 7781.41 117.44 o 2 3 3 1599.27 1613.29 35.06 o 3 3 3 1230.20 1189.72 40.17 o 4 3 3 349.31 370.83 17.66 o 5 3 3 2293.62 2442.14 86.05 o 6 3 3 1564.54 1380.80 76.53 o -6 4 3 6229.51 6083.11 252.59 o -5 4 3 622.67 713.29 25.36 o -4 4 3 4675.88 4713.03 141.86 o -3 4 3 2045.30 2025.22 70.19 o -2 4 3 5990.88 5856.65 162.09 o -1 4 3 1922.16 1882.70 56.29 o 0 4 3 8870.33 8904.57 291.20 o 1 4 3 2440.99 2405.00 42.31 o 2 4 3 4251.69 4289.11 79.46 o 3 4 3 1539.32 1560.72 50.66 o 4 4 3 3522.37 3563.28 112.25 o 5 4 3 679.72 713.21 30.97 o 6 4 3 5333.33 4880.09 166.31 o -6 5 3 6915.64 7104.54 282.26 o -5 5 3 435.81 484.56 22.50 o -4 5 3 4668.98 4721.95 107.84 o -3 5 3 3797.88 3856.80 102.02 o -2 5 3 2497.93 2519.05 73.81 o -1 5 3 14238.68 14875.71 470.21 o 0 5 3 453.90 465.79 24.01 o 1 5 3 14503.34 14976.52 353.13 o 2 5 3 3378.61 3609.92 82.52 o 3 5 3 4477.91 4903.39 172.85 o 4 5 3 5155.95 5258.69 119.06 o 5 5 3 814.44 898.03 31.85 o 6 5 3 6125.83 6388.13 192.19 o -5 6 3 1385.97 1576.76 82.95 o -4 6 3 15322.66 15559.11 291.11 o -3 6 3 882.45 981.78 40.41 o -2 6 3 9855.83 9539.17 258.19 o -1 6 3 490.73 532.76 30.15 o 0 6 3 7100.52 6867.60 245.06 o 1 6 3 730.97 902.47 50.24 o 2 6 3 11633.86 11735.63 150.59 o 3 6 3 1360.43 1473.80 38.37 o 4 6 3 17199.52 17467.41 263.28 o 5 6 3 1539.22 1708.51 100.98 o -5 7 3 229.99 347.26 37.02 o -4 7 3 3339.74 3273.17 97.33 o -3 7 3 523.45 612.31 17.91 o -2 7 3 7964.05 7639.56 192.98 o -1 7 3 621.97 673.57 18.20 o 0 7 3 4734.65 4572.45 144.60 o 1 7 3 976.73 1011.51 34.06 o 2 7 3 7822.61 7991.36 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