#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181050 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213039.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_2213039_Fobs loop_ _publ_author_name 'Beckmann, Jens' 'Hesse, Malte' _publ_section_title ; Supermesityltellurenyl bromide ; _journal_coeditor_code TK2139 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1674 _journal_page_last o1675 _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 5.9494 _cell_length_b 15.5858 _cell_length_c 20.2552 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.6981 _cod_data_source_file tk2139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.04 _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 26811.83 28094.62 617.21 o 4 0 0 3680.73 3740.35 112.27 o 6 0 0 987.95 911.29 45.94 o 1 1 0 5450.89 5911.78 93.71 o 2 1 0 9996.79 10334.56 162.48 o 3 1 0 1095.80 1250.33 24.66 o 4 1 0 5104.23 5117.70 85.41 o 5 1 0 55.44 43.37 10.24 o 6 1 0 49.40 27.11 14.38 o 7 1 0 200.00 177.34 47.43 o 0 2 0 17833.67 19251.77 425.00 o 1 2 0 46497.48 46996.20 897.06 o 2 2 0 20470.52 21584.52 336.33 o 3 2 0 5627.83 5907.07 105.56 o 4 2 0 67.06 62.45 10.36 o 5 2 0 4632.35 4517.53 78.22 o 6 2 0 1034.78 1107.22 36.75 o 7 2 0 809.24 795.10 72.55 o 8 2 0 1098.22 1193.11 98.72 o 1 3 0 2179.11 2304.24 42.13 o 2 3 0 16769.09 18383.21 315.16 o 3 3 0 868.48 909.82 21.21 o 4 3 0 2864.93 2899.29 51.29 o 5 3 0 2502.89 2464.10 59.48 o 6 3 0 171.28 148.38 18.18 o 7 3 0 1188.13 1239.91 63.61 o 8 3 0 5.03 7.36 48.60 o 0 4 0 23484.21 25156.65 552.61 o 1 4 0 19772.32 20506.61 320.08 o 2 4 0 3637.78 3827.93 69.81 o 3 4 0 15338.10 15890.07 249.93 o 4 4 0 2468.64 2490.07 45.22 o 5 4 0 6208.97 6308.69 131.90 o 6 4 0 268.57 251.57 24.97 o 7 4 0 1671.90 1734.35 113.32 o 8 4 0 522.49 616.71 80.96 o 1 5 0 5.16 -3.75 3.75 o 2 5 0 3452.23 3359.14 62.32 o 3 5 0 28.95 12.18 6.66 o 4 5 0 160.56 144.89 11.30 o 5 5 0 1335.10 1326.22 46.34 o 6 5 0 1454.14 1397.16 51.53 o 7 5 0 2817.77 2915.94 109.28 o 8 5 0 585.24 792.99 87.85 o 0 6 0 914.78 1030.33 28.59 o 1 6 0 18461.22 19756.83 308.61 o 2 6 0 7757.08 8480.18 149.22 o 3 6 0 14110.30 14295.21 248.74 o 4 6 0 7017.63 6929.24 125.82 o 5 6 0 5519.92 5554.88 118.59 o 6 6 0 1885.24 1895.52 63.09 o 7 6 0 1083.04 1138.29 50.87 o 8 6 0 3.09 -9.21 36.88 o 1 7 0 1876.18 1934.86 34.61 o 2 7 0 2565.38 2632.13 51.11 o 3 7 0 31.44 25.81 7.98 o 4 7 0 439.00 410.74 20.10 o 5 7 0 455.22 502.26 30.76 o 6 7 0 4540.92 4530.69 120.72 o 7 7 0 635.14 716.15 43.19 o 8 7 0 984.30 1002.59 67.82 o 0 8 0 8036.73 8638.95 195.44 o 1 8 0 280.46 322.40 11.90 o 2 8 0 12550.64 12736.32 222.60 o 3 8 0 1326.40 1305.87 30.65 o 4 8 0 18097.76 18411.45 418.28 o 5 8 0 2813.61 2835.93 81.70 o 6 8 0 2527.23 2521.88 78.82 o 7 8 0 303.25 283.95 38.43 o 1 9 0 72.74 44.75 7.06 o 2 9 0 1014.54 1022.09 26.01 o 3 9 0 832.84 887.77 24.76 o 4 9 0 2060.13 1938.08 74.51 o 5 9 0 332.85 324.48 29.89 o 6 9 0 2370.65 2332.65 75.90 o 7 9 0 12.48 21.63 26.86 o 0 10 0 883.32 786.12 28.04 o 1 10 0 5572.54 5579.64 92.66 o 2 10 0 9122.35 9182.39 163.96 o 3 10 0 247.57 259.79 15.33 o 4 10 0 11645.49 11753.84 274.44 o 5 10 0 37.51 57.31 20.62 o 6 10 0 3374.41 3372.33 99.70 o 7 10 0 33.86 49.72 29.50 o 1 11 0 544.00 565.08 17.61 o 2 11 0 901.53 871.06 27.80 o 3 11 0 2431.98 2453.34 59.65 o 4 11 0 30.29 15.31 19.66 o 5 11 0 1195.53 1111.29 48.30 o 6 11 0 1977.32 1899.91 69.23 o 7 11 0 1.39 -3.02 29.46 o 0 12 0 369.82 353.58 21.43 o 1 12 0 16359.78 16463.90 261.69 o 2 12 0 1283.07 1331.01 43.74 o 3 12 0 4103.90 4124.05 108.21 o 4 12 0 4712.32 4592.66 121.42 o 5 12 0 408.60 387.31 32.79 o 6 12 0 202.19 196.95 32.31 o 7 12 0 546.35 656.19 47.91 o 1 13 0 2061.13 2019.71 40.80 o 2 13 0 140.50 144.81 16.92 o 3 13 0 2733.10 2557.90 75.54 o 4 13 0 61.10 78.64 22.81 o 5 13 0 798.82 732.38 56.53 o 6 13 0 373.52 369.79 38.20 o 0 14 0 2753.15 2769.72 74.88 o 1 14 0 7037.29 7130.98 131.95 o 2 14 0 58.93 51.29 16.29 o 3 14 0 4004.22 3839.68 104.76 o 4 14 0 122.74 57.26 31.84 o 5 14 0 257.01 239.91 32.06 o 6 14 0 10.62 12.99 30.81 o 1 15 0 514.51 553.74 27.17 o 2 15 0 1503.63 1458.02 45.30 o 3 15 0 2263.19 2192.21 70.84 o 4 15 0 297.83 228.01 31.00 o 5 15 0 150.02 179.63 31.44 o 6 15 0 49.51 41.86 32.14 o 0 16 0 4063.51 4223.89 108.87 o 1 16 0 5684.76 5770.66 124.85 o 2 16 0 3018.45 3029.43 75.43 o 3 16 0 1050.61 1070.90 48.31 o 4 16 0 254.31 308.81 33.19 o 5 16 0 290.29 304.69 36.25 o 1 17 0 405.33 424.11 27.03 o 2 17 0 558.83 545.00 36.12 o 3 17 0 770.59 809.32 44.75 o 4 17 0 876.37 821.44 47.26 o 5 17 0 35.54 -11.47 30.88 o 0 18 0 6281.98 6541.51 284.70 o 1 18 0 396.79 428.52 28.84 o 2 18 0 2903.29 3009.45 90.37 o 3 18 0 93.38 78.73 29.79 o 4 18 0 1243.61 1334.28 82.40 o 5 18 0 102.69 87.36 42.44 o 1 19 0 299.90 316.59 55.37 o 2 19 0 403.65 486.28 39.34 o 3 19 0 17.02 -3.99 28.85 o 4 19 0 370.39 402.59 41.33 o 0 20 0 2440.82 2582.02 142.87 o 1 20 0 203.05 164.08 57.65 o 2 20 0 766.84 813.64 48.44 o 3 20 0 704.82 776.73 50.38 o 1 21 0 10.90 79.09 54.67 o 2 21 0 67.83 98.36 59.70 o 0 22 0 451.98 478.39 75.12 o 1 22 0 782.43 866.36 95.21 o 1 0 1 15861.06 16860.79 262.66 o 2 0 1 1395.90 1379.36 24.80 o 3 0 1 23599.80 25147.51 392.24 o 4 0 1 990.02 1006.53 22.75 o 5 0 1 10559.22 10414.29 208.30 o 6 0 1 59.13 32.63 14.68 o 7 0 1 520.58 539.42 44.41 o -7 1 1 3117.96 3075.33 112.12 o -6 1 1 200.95 152.31 30.56 o -5 1 1 3338.77 3249.37 50.85 o -4 1 1 177.48 146.80 10.41 o -3 1 1 3543.35 3702.48 57.50 o -2 1 1 9929.76 10461.15 173.36 o -1 1 1 6291.75 6743.82 91.84 o 0 1 1 16744.12 10327.51 411.68 o 1 1 1 5175.47 5612.44 108.02 o 2 1 1 9081.33 9693.74 145.47 o 3 1 1 2939.00 3062.59 56.38 o 4 1 1 139.90 118.65 9.89 o 5 1 1 3253.33 3247.49 72.81 o 6 1 1 189.22 156.68 20.29 o 7 1 1 3233.93 3183.65 112.40 o 8 1 1 723.43 691.13 78.74 o -8 2 1 210.65 211.57 57.71 o -7 2 1 980.14 993.41 58.84 o -6 2 1 547.72 532.51 26.94 o -5 2 1 10032.03 10379.48 143.09 o -4 2 1 2615.98 2679.14 46.70 o -3 2 1 17141.54 17644.72 281.84 o -2 2 1 14791.51 15869.36 245.38 o -1 2 1 2083.38 2209.55 41.61 o 0 2 1 9181.89 9857.26 154.52 o 1 2 1 2260.13 2390.57 37.85 o 2 2 1 14131.21 15438.01 244.23 o 3 2 1 17933.52 18299.88 308.10 o 4 2 1 2512.26 2525.52 50.91 o 5 2 1 9609.71 9847.01 203.08 o 6 2 1 681.20 685.60 29.20 o 7 2 1 1028.65 1158.53 89.14 o 8 2 1 232.41 248.72 58.76 o -8 3 1 439.26 497.55 73.72 o -7 3 1 2559.46 2593.43 100.56 o -6 3 1 768.29 745.23 30.21 o -5 3 1 1007.16 957.19 29.60 o -4 3 1 4292.07 4352.20 66.77 o -3 3 1 2740.24 2660.88 99.07 o -2 3 1 3450.95 3681.65 71.19 o -1 3 1 4732.32 5013.46 83.70 o 0 3 1 2853.36 2998.54 48.30 o 1 3 1 5161.85 5539.39 91.91 o 2 3 1 3922.33 4209.63 64.53 o 3 3 1 1923.91 1897.28 39.34 o 4 3 1 3872.52 3940.35 86.91 o 5 3 1 1093.19 1076.74 37.13 o 6 3 1 679.45 668.95 30.08 o 7 3 1 2725.02 2802.16 101.80 o 8 3 1 545.61 623.60 79.32 o -8 4 1 736.36 732.71 84.00 o -7 4 1 441.96 340.19 58.65 o -6 4 1 1242.68 1242.92 40.72 o -5 4 1 3916.80 3873.22 75.33 o -4 4 1 6058.46 6153.72 92.66 o -3 4 1 4404.54 4539.87 77.16 o -2 4 1 16846.21 17121.55 263.02 o 0 4 1 19652.23 20492.13 318.61 o 1 4 1 1970.59 2048.13 31.87 o 2 4 1 15908.19 16210.44 322.91 o 3 4 1 3772.61 3874.14 68.27 o 4 4 1 5756.94 5896.08 121.90 o 5 4 1 3557.36 3575.31 96.93 o 6 4 1 1388.38 1354.54 48.63 o 7 4 1 434.05 419.98 62.73 o 8 4 1 842.25 853.39 88.90 o -8 5 1 360.78 394.16 74.53 o -7 5 1 476.08 482.95 51.64 o -6 5 1 1094.32 1093.51 44.26 o -5 5 1 1416.60 1409.69 42.96 o -4 5 1 2982.56 2961.41 57.49 o -3 5 1 10293.55 10607.69 187.67 o -2 5 1 5755.20 6160.41 103.37 o -1 5 1 6052.08 6026.83 94.07 o 0 5 1 2800.57 3062.39 50.50 o 1 5 1 4695.49 4783.68 78.25 o 2 5 1 5013.35 5447.70 103.40 o 3 5 1 10532.94 10846.47 188.32 o 4 5 1 2721.57 2719.70 73.18 o 5 5 1 1569.35 1609.25 42.00 o 6 5 1 966.63 909.95 42.18 o 7 5 1 587.16 654.70 39.49 o 8 5 1 438.32 441.12 71.26 o -8 6 1 420.17 557.46 110.57 o -7 6 1 850.30 889.02 77.34 o -6 6 1 1537.47 1601.99 58.24 o -5 6 1 445.85 440.48 24.16 o -4 6 1 2674.04 2673.45 53.96 o -3 6 1 184.58 183.99 10.56 o -2 6 1 18080.07 18850.40 323.77 o -1 6 1 12402.88 12630.55 219.42 o 0 6 1 28124.32 29945.88 465.29 o 1 6 1 12407.77 12746.60 199.36 o 2 6 1 17742.96 18741.76 324.16 o 3 6 1 241.32 234.15 15.08 o 4 6 1 2457.05 2435.63 58.15 o 5 6 1 326.29 328.65 24.19 o 6 6 1 1730.75 1719.66 58.71 o 7 6 1 834.51 815.73 44.65 o 8 6 1 437.53 510.36 52.73 o -8 7 1 62.39 -13.21 50.29 o -7 7 1 102.02 124.88 27.94 o -6 7 1 895.96 934.42 43.85 o -5 7 1 1523.91 1523.10 46.39 o -4 7 1 1174.71 1111.05 29.73 o -3 7 1 7144.20 7231.51 123.13 o -2 7 1 4528.89 4552.85 86.34 o -1 7 1 5405.39 5471.34 92.61 o 0 7 1 256.15 253.87 9.73 o 1 7 1 4738.01 4876.14 83.30 o 2 7 1 4901.96 4953.46 87.28 o 3 7 1 6204.20 6321.31 137.39 o 4 7 1 1108.48 1060.30 31.45 o 5 7 1 1718.22 1720.52 67.07 o 6 7 1 834.00 859.78 43.71 o 7 7 1 184.64 170.40 30.87 o 8 7 1 79.66 106.54 41.45 o -7 8 1 648.05 729.93 44.02 o -6 8 1 871.86 913.46 45.87 o -5 8 1 468.30 521.79 31.74 o -4 8 1 173.96 134.77 17.12 o -3 8 1 2805.69 2766.90 51.75 o -2 8 1 3010.21 3031.26 56.52 o -1 8 1 26746.54 27259.34 436.42 o 0 8 1 5523.94 5668.74 92.50 o 1 8 1 28034.48 28813.49 479.28 o 2 8 1 2763.19 2774.03 63.03 o 3 8 1 3054.88 3023.21 63.97 o 4 8 1 203.99 194.41 18.32 o 5 8 1 434.10 451.89 37.70 o 6 8 1 1058.87 1076.09 47.49 o 7 8 1 618.35 712.41 45.67 o -7 9 1 70.12 49.12 28.41 o -6 9 1 902.16 870.05 44.99 o -5 9 1 893.43 867.30 41.01 o -4 9 1 4577.76 4452.61 99.86 o -3 9 1 6293.31 6201.26 102.40 o -2 9 1 3144.41 3239.00 70.42 o -1 9 1 2342.23 2307.47 38.08 o 0 9 1 1474.96 1491.38 29.37 o 1 9 1 2214.23 2203.95 44.95 o 2 9 1 3468.88 3474.88 72.28 o 3 9 1 6060.06 5964.63 125.39 o 4 9 1 4729.43 4613.44 142.64 o 5 9 1 1003.36 979.22 50.31 o 6 9 1 817.46 888.74 45.86 o 7 9 1 99.56 146.14 29.82 o -7 10 1 1512.17 1519.48 62.59 o -6 10 1 1419.56 1410.63 57.72 o -5 10 1 571.74 642.52 36.24 o -4 10 1 1241.72 1262.17 41.12 o -3 10 1 2575.90 2537.20 55.69 o -2 10 1 255.19 234.92 14.75 o -1 10 1 19523.86 19904.58 290.14 o 0 10 1 676.38 728.16 18.83 o 1 10 1 19790.81 20028.31 344.84 o 2 10 1 405.43 371.63 17.49 o 3 10 1 2827.38 2817.03 61.79 o 4 10 1 1309.92 1290.85 58.79 o 5 10 1 613.45 674.87 37.52 o 6 10 1 1433.30 1439.45 58.56 o 7 10 1 1418.17 1487.72 63.44 o -7 11 1 239.49 289.38 44.80 o -6 11 1 1544.79 1434.06 59.61 o -5 11 1 56.08 37.82 22.39 o -4 11 1 2327.34 2366.46 73.86 o -3 11 1 2068.34 2046.27 54.71 o -2 11 1 1291.81 1281.29 30.28 o -1 11 1 2416.93 2333.72 41.47 o 0 11 1 1192.40 1208.66 29.49 o 1 11 1 2673.07 2531.59 49.49 o 2 11 1 1520.27 1529.29 38.09 o 3 11 1 2365.23 2240.56 62.76 o 4 11 1 2603.18 2644.82 124.59 o 5 11 1 66.81 80.46 24.24 o 6 11 1 1506.54 1545.22 62.08 o 7 11 1 174.13 217.76 34.55 o -7 12 1 252.91 298.38 38.56 o -6 12 1 1598.94 1588.38 62.65 o -5 12 1 427.59 442.37 34.95 o -4 12 1 4547.90 4504.05 120.28 o -3 12 1 703.03 736.84 37.49 o -2 12 1 3426.16 3423.89 70.42 o -1 12 1 7037.82 7218.67 110.15 o 0 12 1 4573.28 4526.60 77.93 o 1 12 1 7010.31 7175.40 130.72 o 2 12 1 3628.72 3593.28 78.21 o 3 12 1 848.79 842.83 35.67 o 4 12 1 4726.97 4642.54 121.24 o 5 12 1 552.54 601.30 38.61 o 6 12 1 1439.21 1433.10 61.91 o 7 12 1 197.69 264.63 38.20 o -6 13 1 1330.53 1332.98 59.35 o -5 13 1 310.33 300.21 31.48 o -4 13 1 335.35 358.23 38.16 o -3 13 1 1110.02 1071.00 44.87 o -2 13 1 138.64 139.47 20.28 o -1 13 1 4709.91 4753.19 83.02 o 0 13 1 3.97 1.85 9.28 o 1 13 1 4940.27 4865.85 83.28 o 2 13 1 266.82 272.94 18.20 o 3 13 1 1232.92 1197.65 54.38 o 4 13 1 430.57 436.48 40.37 o 5 13 1 239.57 221.36 31.17 o 6 13 1 1299.14 1263.58 58.63 o -6 14 1 1998.18 1993.46 74.29 o -5 14 1 593.58 602.75 59.70 o -4 14 1 4656.50 4627.17 125.14 o -3 14 1 766.84 750.93 38.91 o -2 14 1 3649.64 3677.69 86.61 o -1 14 1 390.45 374.54 19.16 o 0 14 1 2032.76 2061.95 42.32 o 1 14 1 396.21 362.61 19.15 o 2 14 1 3951.51 3945.41 87.47 o 3 14 1 817.18 768.52 62.16 o 4 14 1 4698.42 4717.76 125.81 o 5 14 1 599.56 594.85 41.49 o 6 14 1 1928.55 1831.38 73.90 o -6 15 1 582.62 594.94 47.05 o -5 15 1 637.32 644.01 43.37 o -4 15 1 9.20 0.65 25.07 o -3 15 1 744.07 666.72 38.77 o -2 15 1 543.39 538.38 27.83 o -1 15 1 2323.27 2295.53 61.99 o 0 15 1 821.81 827.82 25.27 o 1 15 1 2693.07 2719.68 56.59 o 2 15 1 512.81 545.97 30.69 o 3 15 1 883.26 835.89 50.34 o 4 15 1 18.55 -9.96 23.86 o 5 15 1 513.08 553.78 42.60 o 6 15 1 579.33 655.32 47.88 o 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