#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238202.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_2238202_Fobs loop_ _publ_author_name 'Brooks, Neil R.' 'Wu, Minxian' 'Van Meervelt, Luc' 'Binnemans, Koen' 'Fransaer, Jan' _publ_section_title ; Bis(ethyleneglycolato-\k^2^O,O')tellurium(IV) ; _journal_coeditor_code KJ2224 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1080 _journal_volume 69 _journal_year 2013 _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 102.168 _cell_angle_gamma 90.000 _cell_length_a 6.4838 _cell_length_b 6.4978 _cell_length_c 15.3633 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7360 _cod_data_source_file kj2224Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NRB79 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.35 _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 7 0 -5 6.07 21.61 22.39 o 5 0 -3 0.73 8.32 12.10 o 3 0 -1 1.70 12.53 9.95 o 2 0 0 10869.98 11302.30 234.95 o 4 0 0 17116.10 17732.69 553.11 o 6 0 0 1730.04 1963.51 159.40 o 8 0 0 1710.35 1761.91 177.87 o 1 1 0 14531.51 14871.26 233.17 o 2 1 0 140.36 121.46 12.69 o 3 1 0 3474.40 3557.07 80.52 o 4 1 0 1137.07 1124.83 66.35 o 5 1 0 5337.25 5525.24 179.35 o 6 1 0 3182.29 3031.03 114.97 o 7 1 0 717.71 747.47 59.29 o 8 1 0 2306.59 2096.07 201.02 o 0 2 0 44.43 40.51 12.13 o 1 2 0 157.33 158.68 16.37 o 2 2 0 749.30 793.33 32.79 o 3 2 0 6681.68 6719.02 185.87 o 4 2 0 517.78 522.09 47.19 o 5 2 0 2747.80 2625.26 122.53 o 6 2 0 36.46 55.67 31.92 o 7 2 0 5170.41 5277.45 322.83 o 8 2 0 4.32 -26.58 26.58 o 1 3 0 14189.14 14914.08 345.55 o 2 3 0 2124.70 1989.34 125.48 o 3 3 0 8885.15 9312.35 355.12 o 4 3 0 1084.81 1060.32 73.93 o 5 3 0 2865.78 2939.57 137.77 o 6 3 0 1330.34 1223.73 188.37 o 7 3 0 1601.54 1594.86 177.06 o 8 3 0 1390.88 1400.57 175.87 o 0 4 0 13027.75 14155.26 506.52 o 1 4 0 122.42 139.19 28.22 o 2 4 0 11347.08 11854.01 432.04 o 3 4 0 315.19 244.11 49.41 o 4 4 0 7753.24 8009.86 255.79 o 5 4 0 132.43 185.97 43.75 o 6 4 0 3636.32 3699.97 276.09 o 7 4 0 64.72 9.67 21.77 o 1 5 0 5260.77 5822.16 217.13 o 2 5 0 1007.74 1110.20 117.78 o 3 5 0 2980.30 3080.97 206.47 o 4 5 0 1744.06 1730.66 115.41 o 5 5 0 1986.34 1936.84 152.39 o 6 5 0 1687.19 1504.53 183.57 o 0 6 0 231.13 301.37 73.15 o 1 6 0 310.70 367.79 57.45 o 2 6 0 83.64 128.05 46.99 o 3 6 0 464.81 417.24 79.86 o 4 6 0 425.89 360.93 101.18 o 5 6 0 1604.19 1690.65 199.71 o 1 7 0 4215.40 4261.34 299.88 o 2 7 0 196.95 192.85 60.12 o 3 7 0 3444.17 3427.33 260.93 o 4 7 0 130.57 121.79 36.77 o 0 8 0 3316.88 3289.64 287.80 o 1 8 0 135.55 86.52 48.03 o 2 8 0 4116.57 4476.09 330.23 o 3 8 0 144.60 59.65 41.95 o -7 0 1 2260.48 2137.20 123.74 o -5 0 1 3064.50 3168.11 192.78 o -3 0 1 91.27 84.75 15.56 o -1 0 1 27.97 15.14 6.66 o -1 0 1 1506.23 1622.52 69.44 o 1 0 1 12580.97 12598.13 446.67 o 1 0 1 233.64 210.83 20.21 o 3 0 1 1999.92 1736.36 71.87 o 5 0 1 11025.98 11097.03 412.69 o 7 0 1 4107.96 4225.45 184.16 o -8 1 1 1176.14 1591.68 176.67 o -7 1 1 2023.91 1931.36 126.17 o -6 1 1 1475.77 1373.80 78.81 o -5 1 1 4369.22 4557.41 108.89 o -4 1 1 724.02 691.77 29.50 o -3 1 1 13151.24 14011.67 186.04 o -2 1 1 287.36 314.94 14.34 o -1 1 1 16037.81 16886.22 259.13 o 0 1 1 2960.43 2799.07 61.50 o 1 1 1 13302.87 13406.29 264.38 o 2 1 1 856.78 736.21 36.83 o 3 1 1 10851.49 11819.03 187.52 o 4 1 1 4010.14 3856.24 109.65 o 5 1 1 1494.03 1746.47 77.13 o 6 1 1 2654.80 2623.72 124.81 o 7 1 1 482.43 471.83 47.31 o -8 2 1 1618.25 1849.09 198.90 o -7 2 1 59.34 80.74 37.76 o -6 2 1 6524.54 6937.86 230.99 o -5 2 1 171.02 155.38 27.31 o -4 2 1 11417.17 12759.58 307.39 o -3 2 1 74.18 102.26 18.34 o -2 2 1 38162.32 40985.32 774.23 o -1 2 1 335.68 333.93 20.43 o 0 2 1 10901.06 11392.39 188.62 o 1 2 1 38.67 45.28 9.65 o 2 2 1 23311.79 24591.02 484.36 o 3 2 1 182.65 225.95 23.45 o 4 2 1 5868.99 5907.16 439.16 o 5 2 1 479.12 481.11 51.37 o 6 2 1 2566.47 2681.67 137.91 o 7 2 1 215.89 188.69 60.70 o 8 2 1 247.84 283.96 74.41 o -8 3 1 1258.88 1275.42 171.46 o -7 3 1 1813.18 2119.27 207.40 o -6 3 1 597.68 577.96 98.72 o -5 3 1 3296.79 3412.73 146.34 o -4 3 1 1315.22 1300.55 80.25 o -3 3 1 9448.30 9423.38 226.44 o -2 3 1 7.04 9.67 9.45 o -1 3 1 10686.38 11989.07 314.27 o 0 3 1 77.83 70.15 16.89 o 1 3 1 3049.44 3102.36 165.59 o 2 3 1 4554.81 4443.31 207.09 o 3 3 1 5339.48 5174.22 195.08 o 4 3 1 4038.71 3820.17 153.83 o 5 3 1 1006.44 1069.49 144.42 o 6 3 1 3657.24 3636.10 169.28 o 7 3 1 772.10 940.12 136.11 o 8 3 1 2239.09 2008.41 212.96 o -7 4 1 1194.67 1226.49 164.71 o -6 4 1 300.45 218.89 63.87 o -5 4 1 1984.55 1905.54 114.28 o -4 4 1 792.08 690.14 124.72 o -3 4 1 378.58 298.35 52.82 o -2 4 1 105.24 113.88 33.68 o -1 4 1 57.54 62.47 18.69 o 0 4 1 203.00 230.67 47.86 o 1 4 1 1153.32 1170.81 109.31 o 2 4 1 296.35 266.95 51.73 o 3 4 1 4814.90 4402.44 231.72 o 4 4 1 89.40 84.53 35.73 o 5 4 1 5452.47 5255.84 210.76 o 6 4 1 55.19 66.66 24.21 o 7 4 1 3225.91 3070.45 264.99 o -6 5 1 306.68 319.78 84.11 o -5 5 1 3482.12 3461.45 172.45 o -4 5 1 687.17 662.70 78.39 o -3 5 1 4965.23 5474.86 281.81 o -2 5 1 543.85 424.84 70.32 o -1 5 1 8359.56 8550.34 276.25 o 0 5 1 353.99 347.50 105.84 o 1 5 1 5618.57 5594.67 293.61 o 2 5 1 593.20 615.88 88.11 o 3 5 1 3109.15 3208.10 214.31 o 4 5 1 1409.41 1319.56 102.16 o 5 5 1 1795.41 1861.56 127.80 o 6 5 1 1156.17 1776.65 202.74 o -5 6 1 88.93 74.28 40.75 o -4 6 1 4220.35 4227.66 203.36 o -3 6 1 48.18 37.17 25.34 o -2 6 1 7642.18 8217.60 398.06 o -1 6 1 173.56 182.22 39.24 o 0 6 1 10795.14 11431.75 357.34 o 1 6 1 423.68 419.81 83.29 o 2 6 1 6479.42 6561.75 351.89 o 3 6 1 48.03 73.22 35.22 o 4 6 1 3639.07 3554.75 252.14 o 5 6 1 188.81 210.43 69.62 o -4 7 1 185.87 177.26 66.48 o -3 7 1 1359.48 1424.34 164.66 o -2 7 1 4.48 3.33 16.14 o -1 7 1 2087.39 2258.89 153.86 o 0 7 1 198.22 227.49 62.78 o 1 7 1 1723.29 2072.87 203.05 o 2 7 1 1050.90 888.44 129.65 o 3 7 1 1407.49 1320.74 159.01 o 4 7 1 1059.01 960.90 137.33 o -3 8 1 52.03 41.50 32.93 o -2 8 1 181.95 168.74 66.40 o -1 8 1 29.97 34.23 34.37 o 0 8 1 230.63 256.15 79.74 o 1 8 1 700.71 656.91 124.66 o 2 8 1 577.88 634.56 119.17 o 3 8 1 1153.56 970.84 149.11 o -8 0 2 3740.70 3950.23 282.21 o -6 0 2 10556.66 11753.69 476.18 o -4 0 2 13711.96 13973.34 473.96 o -2 0 2 10978.88 11394.98 245.64 o 2 0 2 17269.91 18374.66 279.60 o 4 0 2 8422.90 9180.70 329.09 o 6 0 2 348.51 378.98 65.56 o -8 1 2 681.29 715.40 119.62 o -7 1 2 2554.37 2638.14 150.57 o -6 1 2 1666.35 1646.43 80.40 o -5 1 2 6756.57 7121.66 138.71 o -4 1 2 20.29 16.80 4.97 o -3 1 2 11916.48 12662.19 232.85 o -2 1 2 368.09 358.30 14.58 o -1 1 2 12259.41 12800.46 231.61 o 0 1 2 9212.78 8460.08 145.87 o 1 1 2 16421.03 16707.76 329.06 o 2 1 2 8421.39 7968.33 148.37 o 3 1 2 1958.51 2107.62 57.38 o 4 1 2 6082.16 5897.74 144.14 o 5 1 2 1402.09 1419.03 68.87 o 6 1 2 2218.75 2309.03 99.01 o 7 1 2 30.99 -0.55 13.09 o -8 2 2 278.28 131.48 52.50 o -7 2 2 1273.62 1273.66 153.14 o -6 2 2 4.94 16.06 11.81 o -5 2 2 246.51 263.78 33.88 o -4 2 2 30.31 58.54 25.41 o -3 2 2 400.88 468.31 31.29 o -2 2 2 74.60 99.70 9.47 o -1 2 2 1053.02 951.27 31.10 o 0 2 2 27.25 26.32 8.29 o 1 2 2 5379.58 5072.06 179.41 o 2 2 2 657.15 768.42 69.58 o 3 2 2 13743.19 13389.20 250.58 o 4 2 2 269.89 271.79 36.25 o 5 2 2 6463.31 6309.04 262.73 o 6 2 2 0.66 3.68 8.35 o 7 2 2 7310.21 6994.92 259.34 o -7 3 2 2950.25 3088.61 256.14 o -6 3 2 285.16 359.42 78.39 o -5 3 2 4499.66 4661.39 197.81 o -4 3 2 34.50 11.19 23.84 o -3 3 2 12826.36 13095.80 212.24 o -2 3 2 654.87 671.97 34.30 o -1 3 2 5319.38 5632.80 197.59 o 0 3 2 262.60 209.10 28.56 o 1 3 2 11574.26 11767.78 403.36 o 2 3 2 5882.31 5593.24 246.36 o 3 3 2 1454.56 1403.46 183.93 o 4 3 2 3056.32 2868.79 133.38 o 5 3 2 1408.65 1408.73 97.23 o 6 3 2 3383.79 3264.00 162.72 o 7 3 2 2.73 -5.72 16.94 o -7 4 2 54.52 12.74 22.78 o -6 4 2 4376.09 3746.91 277.15 o -5 4 2 137.08 100.84 24.92 o -4 4 2 14909.06 14896.77 381.60 o -3 4 2 156.60 150.21 44.88 o -2 4 2 11631.32 12353.50 534.24 o -1 4 2 212.45 243.84 36.64 o 0 4 2 17061.46 18125.71 430.18 o 1 4 2 66.33 108.90 34.82 o 2 4 2 6047.69 6638.54 300.28 o 3 4 2 257.36 308.47 58.97 o 4 4 2 1672.32 1812.08 112.19 o 5 4 2 546.87 656.35 86.83 o 6 4 2 756.63 676.92 75.70 o 7 4 2 72.83 96.15 49.15 o -6 5 2 377.57 364.63 91.60 o -5 5 2 2932.99 3025.31 253.51 o -4 5 2 22.44 3.97 9.63 o -3 5 2 2828.49 3148.41 200.13 o -2 5 2 23.29 19.24 16.29 o -1 5 2 3014.50 3338.34 157.11 o 0 5 2 2301.17 2273.67 127.81 o 1 5 2 4695.61 4878.15 273.29 o 2 5 2 1048.49 1002.88 114.65 o 3 5 2 962.36 979.82 115.69 o 4 5 2 5003.23 4712.81 277.33 o 5 5 2 302.61 313.69 52.79 o 6 5 2 2668.46 2257.73 232.01 o -5 6 2 133.73 58.01 36.98 o -3 0 3 2.90 5.62 6.65 o -1 0 3 381.00 252.82 29.82 o -5 0 5 88.17 98.41 33.65 o -3 0 5 82.19 70.60 14.03 o -7 0 7 46.67 76.58 23.63 o -5 0 7 224.87 239.22 49.01 o -7 0 9 66.43 81.48 40.47 o 7 0 -3 4.85 -17.82 21.30 o 5 0 -1 56.91 62.05 31.16 o 3 0 1 37.14 22.73 7.95 o -4 6 2 143.56 160.81 38.27 o -3 6 2 1.51 19.45 20.25 o -2 6 2 416.91 382.07 57.13 o -1 6 2 2261.52 2321.10 142.13 o 0 6 2 133.25 133.41 34.92 o 1 6 2 3995.87 3593.59 249.95 o 2 6 2 11.55 13.86 19.73 o 3 6 2 3820.59 3819.76 262.62 o 4 6 2 90.69 109.65 44.60 o 5 6 2 3588.52 3221.13 187.07 o -4 7 2 0.91 27.92 26.02 o -3 7 2 2984.01 3008.20 238.19 o -2 7 2 34.64 37.35 32.56 o -1 7 2 3770.18 3897.73 206.07 o 0 7 2 336.56 332.30 81.94 o 1 7 2 2702.78 2745.47 239.37 o 2 7 2 897.17 918.86 133.93 o 3 7 2 2079.20 2028.75 203.97 o 4 7 2 700.83 619.82 111.57 o -2 8 2 4350.99 4483.58 327.02 o -1 8 2 238.40 279.27 88.07 o 0 8 2 3571.11 4099.92 328.54 o 1 8 2 55.08 90.43 47.85 o 2 8 2 1750.92 1740.30 206.21 o -7 0 3 261.00 215.99 60.02 o -5 0 3 39.30 83.83 31.30 o -3 0 3 156.14 120.88 28.96 o -1 0 3 20512.83 19360.52 249.59 o 1 0 3 22369.32 20933.85 411.53 o 1 0 3 415.40 364.37 16.06 o 3 0 3 12687.12 12426.25 254.38 o 5 0 3 13622.38 13917.19 471.71 o 7 0 3 3810.18 3321.10 243.42 o -8 1 3 648.74 515.20 102.09 o -7 1 3 3455.06 3803.39 187.31 o -6 1 3 12.96 25.59 11.36 o -5 1 3 7256.52 7737.67 149.33 o -4 1 3 16.14 23.96 6.07 o -3 1 3 4886.13 5071.33 100.46 o -2 1 3 1792.56 1723.75 39.31 o -1 1 3 18279.75 18903.89 191.17 o 0 1 3 11086.23 10409.87 135.62 o 1 1 3 4584.41 4651.49 101.67 o 2 1 3 4292.38 3828.24 88.06 o 3 1 3 3267.38 3565.93 78.05 o 4 1 3 8371.83 7891.95 205.20 o 5 1 3 50.55 56.20 13.67 o 6 1 3 3757.64 3699.16 127.93 o 7 1 3 20.81 21.47 23.53 o -8 2 3 4441.03 4735.48 334.56 o -7 2 3 22.55 29.33 20.78 o -6 2 3 8177.90 9057.58 425.01 o -5 2 3 1003.95 892.74 60.64 o -4 2 3 11862.26 11994.97 279.53 o -3 2 3 303.97 334.41 26.69 o -2 2 3 25238.72 27217.99 402.14 o -1 2 3 512.75 537.06 26.48 o 0 2 3 17382.66 18378.62 348.37 o 1 2 3 1969.82 2171.46 99.40 o 2 2 3 5634.27 5740.60 150.99 o 3 2 3 387.78 459.05 35.08 o 4 2 3 1202.11 1304.84 81.94 o 5 2 3 135.95 146.43 36.22 o 6 2 3 5.42 -2.90 15.70 o 7 2 3 137.93 186.85 39.60 o -7 3 3 1823.34 1989.80 204.05 o -6 3 3 2.27 27.94 22.84 o -5 3 3 3476.37 3385.75 137.33 o -4 3 3 110.05 123.52 22.64 o -3 3 3 7392.73 7765.60 187.91 o -2 3 3 5375.43 5467.61 177.63 o -1 3 3 9559.87 10667.81 229.46 o 0 3 3 1792.31 1504.36 114.64 o 1 3 3 1833.01 1969.32 132.40 o 2 3 3 8699.68 8628.32 335.65 o 3 3 3 1342.07 1465.31 121.52 o 4 3 3 3773.20 3454.18 150.47 o 5 3 3 49.19 30.86 15.68 o 6 3 3 5623.10 5304.79 217.42 o 7 3 3 100.07 159.40 54.09 o -7 4 3 113.76 199.45 66.35 o -6 4 3 82.60 89.95 44.46 o -5 4 3 27.57 44.57 29.27 o -4 4 3 39.93 62.35 18.82 o -3 4 3 1643.41 1631.96 92.89 o -2 4 3 1364.78 1433.29 109.12 o -1 4 3 3500.51 3367.70 141.69 o 0 4 3 165.95 171.08 43.33 o 1 4 3 8793.57 8099.60 345.17 o 2 4 3 361.83 408.52 66.04 o 3 4 3 7301.93 7602.65 344.61 o 4 4 3 849.34 827.81 76.68 o 5 4 3 7563.37 7222.98 263.89 o 6 4 3 1.16 -14.83 14.83 o 7 4 3 4310.52 3829.99 295.54 o -6 5 3 1.81 19.80 22.28 o -5 5 3 4940.84 4400.19 308.29 o -4 5 3 25.46 28.72 16.10 o -3 5 3 5135.92 5166.76 199.70 o -2 5 3 462.29 411.30 51.82 o -1 5 3 6910.46 7451.71 252.63 o 0 5 3 2915.18 2649.12 198.08 o 1 5 3 2228.38 2258.94 178.83 o 2 5 3 3385.92 3404.44 225.54 o 3 5 3 1561.42 1334.40 139.12 o 4 5 3 2233.07 2017.06 178.41 o 5 5 3 18.79 12.71 38.16 o 6 5 3 1677.06 1552.25 188.68 o -5 6 3 27.34 6.91 13.52 o -4 6 3 4662.71 4702.53 327.37 o -3 6 3 119.02 159.11 46.49 o -2 6 3 6521.38 6928.36 412.59 o -1 6 3 74.94 104.06 32.52 o 0 6 3 2172.19 2385.04 205.39 o 1 6 3 275.22 354.01 77.31 o 2 6 3 2856.61 3218.50 239.82 o 3 6 3 322.85 362.71 80.06 o 4 6 3 852.50 853.42 124.84 o 5 6 3 155.52 154.73 41.24 o -4 7 3 22.36 32.94 33.65 o -3 7 3 1746.14 1906.42 184.82 o -2 7 3 770.53 859.67 93.19 o -1 7 3 1445.26 1533.14 183.66 o 0 7 3 1550.52 1568.20 181.08 o 1 7 3 560.36 707.44 118.23 o 2 7 3 4280.79 4422.36 311.10 o 3 7 3 719.45 765.57 124.27 o 4 7 3 2247.89 2169.44 217.27 o -1 8 3 1278.59 1440.87 193.14 o 0 8 3 114.00 166.39 65.65 o 1 8 3 2228.53 1864.42 214.52 o -8 0 4 3683.06 3733.94 280.40 o -6 0 4 12437.43 12371.77 505.38 o -4 0 4 18065.79 19019.57 612.40 o -2 0 4 17751.16 19212.71 303.66 o 0 0 4 239.12 339.59 30.70 o 2 0 4 5144.33 5477.36 232.31 o 4 0 4 197.85 196.14 20.92 o 6 0 4 73.45 60.67 36.02 o 8 0 4 1060.04 1068.76 147.01 o -8 1 4 19.10 41.92 33.43 o -7 1 4 3272.21 3362.28 176.56 o -6 1 4 104.59 119.21 20.09 o -5 1 4 4545.52 4636.53 106.54 o -4 1 4 1228.77 1208.28 38.84 o -3 1 4 10622.21 11343.35 189.63 o -2 1 4 1801.89 1620.99 39.28 o -1 1 4 4785.83 4730.63 105.61 o 0 1 4 11348.50 10536.51 172.87 o 1 1 4 6345.31 6930.21 141.53 o 2 1 4 13516.91 12822.42 328.85 o 3 1 4 517.50 575.00 40.12 o 4 1 4 9151.35 9156.81 264.74 o 5 1 4 134.45 162.46 29.67 o 6 1 4 2795.51 2635.73 135.55 o 7 1 4 77.34 51.81 35.39 o -8 2 4 22.69 36.03 31.88 o -7 2 4 1.05 1.46 8.29 o -6 2 4 95.03 36.21 25.24 o -5 2 4 517.75 497.71 34.47 o -4 2 4 1110.74 1138.86 49.52 o -3 2 4 9778.83 9560.11 251.37 o -2 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