#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016157.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_2016157_Fobs loop_ _publ_author_name 'Copolovici, Lucian' 'Silvestru, Cristian' 'Lippolis, Vito' 'Varga, Richard A.' _publ_section_title ; Iodidomesityltellurium(II) iodidotrimesitylditellurium(II)(Te{---Te}) ; _journal_coeditor_code GG3108 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o528 _journal_page_last o529 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.379 _cell_angle_gamma 90.000 _cell_length_a 8.1491 _cell_length_b 15.9071 _cell_length_c 29.4950 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg3108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 304rich in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 805.88 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 120742.01 123156.27 4405.50 o 2 0 0 9989.66 10242.31 637.44 o 3 0 0 9028.30 8886.39 273.52 o 4 0 0 5182.22 5490.03 207.19 o 5 0 0 6105.26 6136.25 417.13 o 6 0 0 33.85 0.00 80.08 o 7 0 0 849.55 969.50 341.25 o 8 0 0 491.77 567.25 176.38 o 9 0 0 3812.18 3844.61 587.78 o 1 1 0 96981.18 105731.33 1739.22 o 2 1 0 10187.58 10990.02 253.04 o 3 1 0 2321.83 2333.31 92.76 o 4 1 0 1078.06 1045.23 64.69 o 5 1 0 846.62 863.19 125.48 o 6 1 0 296.26 360.92 96.85 o 7 1 0 160.75 197.02 89.17 o 8 1 0 173.11 168.03 112.82 o 9 1 0 9.39 67.88 91.95 o 1 2 0 98728.40 112284.54 1691.53 o 2 2 0 61933.97 63944.57 1108.72 o 3 2 0 2946.24 2924.41 109.21 o 4 2 0 11935.47 11169.07 261.63 o 5 2 0 14460.19 13927.81 454.42 o 6 2 0 8.07 13.59 73.16 o 7 2 0 1209.10 1099.55 162.93 o 8 2 0 305.06 342.40 108.87 o 9 2 0 477.59 628.04 137.56 o 1 3 0 1886.88 1933.11 90.07 o 2 3 0 12070.91 12219.44 256.46 o 3 3 0 96076.43 99326.36 1854.99 o 4 3 0 56993.10 58015.88 988.41 o 5 3 0 838.11 827.60 126.37 o 6 3 0 2800.72 2801.84 248.10 o 7 3 0 1521.18 1706.09 204.02 o 8 3 0 51.33 22.18 83.21 o 9 3 0 0.80 0.00 108.35 o 0 4 0 2836.83 3577.11 211.22 o 1 4 0 90407.97 103624.03 1601.18 o 2 4 0 410.67 569.20 54.07 o 3 4 0 63262.39 64889.64 1501.19 o 4 4 0 3442.97 3771.09 157.39 o 5 4 0 458.43 747.96 96.39 o 6 4 0 10203.42 10136.19 412.22 o 7 4 0 1624.22 1675.55 225.45 o 8 4 0 576.05 390.70 221.47 o 9 4 0 6.16 292.39 109.09 o 1 5 0 39484.77 45216.20 759.66 o 2 5 0 96270.99 105205.52 1659.74 o 3 5 0 48281.52 49307.99 859.39 o 4 5 0 658.93 795.36 79.51 o 5 5 0 9226.46 8531.63 294.38 o 6 5 0 9.74 217.47 89.18 o 7 5 0 5402.40 5603.19 549.05 o 8 5 0 584.39 767.07 148.24 o 9 5 0 8.08 408.74 113.29 o 0 6 0 35861.83 43135.21 1373.66 o 1 6 0 18993.06 21839.08 592.86 o 2 6 0 5241.56 5974.33 178.03 o 3 6 0 22351.10 21500.60 452.41 o 4 6 0 24262.00 24217.15 546.90 o 5 6 0 4549.85 4427.19 248.65 o 6 6 0 1514.90 1693.82 199.13 o 7 6 0 1341.27 1328.02 175.18 o 8 6 0 346.01 732.91 138.45 o 9 6 0 850.13 897.57 284.21 o 1 7 0 2862.65 3822.86 219.21 o 2 7 0 86757.65 91031.93 1485.85 o 3 7 0 33501.97 32004.34 628.60 o 4 7 0 185.00 283.16 58.62 o 5 7 0 616.52 537.12 95.36 o 6 7 0 612.90 593.17 126.93 o 7 7 0 4341.92 4210.02 343.48 o 8 7 0 1120.42 1124.84 164.97 o 9 7 0 290.19 488.73 150.08 o 0 8 0 57.95 80.27 123.58 o 1 8 0 36793.91 39197.46 816.53 o 2 8 0 33615.14 32490.93 626.31 o 3 8 0 97.64 145.48 40.42 o 4 8 0 495.86 713.26 91.53 o 5 8 0 3852.52 4266.76 289.61 o 6 8 0 25.60 122.20 85.58 o 7 8 0 13.90 101.13 124.41 o 8 8 0 1121.10 1584.47 207.70 o 1 9 0 6974.60 7925.02 367.12 o 2 9 0 16417.67 17037.56 392.87 o 3 9 0 7547.38 7365.45 252.69 o 4 9 0 621.68 841.18 101.79 o 5 9 0 4434.04 4755.75 283.34 o 6 9 0 3292.46 3631.03 294.29 o 7 9 0 2012.98 2399.97 260.87 o 8 9 0 1658.71 1920.30 231.12 o 0 10 0 3919.10 4482.10 451.58 o 1 10 0 14723.82 14885.89 528.39 o 2 10 0 14270.59 14408.89 516.71 o 3 10 0 3766.99 3678.91 289.45 o 4 10 0 7000.87 6978.01 301.91 o 5 10 0 2802.61 3255.56 275.78 o 6 10 0 5231.86 5281.26 439.90 o 7 10 0 564.94 1033.31 205.26 o 8 10 0 12.87 378.26 171.81 o 1 11 0 13837.84 14272.67 763.63 o 2 11 0 178.35 315.78 96.48 o 3 11 0 300.42 415.54 114.87 o 4 11 0 378.81 383.02 100.16 o 5 11 0 498.43 777.31 154.09 o 6 11 0 2231.16 2216.68 357.86 o 7 11 0 129.87 579.39 217.19 o 0 12 0 23315.71 25488.17 1137.11 o 1 12 0 1026.34 1399.87 198.71 o 2 12 0 12299.82 12672.39 742.90 o 3 12 0 3020.67 3156.37 293.66 o 4 12 0 6503.97 6779.56 488.16 o 5 12 0 16350.12 13678.91 635.94 o 6 12 0 5384.61 4825.29 579.00 o 7 12 0 2113.66 2246.84 391.19 o 1 13 0 113.74 539.08 139.24 o 2 13 0 252.21 506.25 127.48 o 3 13 0 1159.14 1313.60 196.54 o 4 13 0 17.56 0.00 125.34 o 5 13 0 1364.90 1436.93 214.97 o 6 13 0 190.80 568.34 405.86 o 7 13 0 379.55 943.84 273.45 o 0 14 0 2412.74 2661.19 689.40 o 1 14 0 346.75 532.34 137.78 o 2 14 0 990.40 1323.76 191.67 o 3 14 0 598.17 728.74 156.65 o 4 14 0 17149.43 15224.28 615.20 o 5 14 0 13409.28 12443.62 712.49 o 6 14 0 460.16 684.23 362.89 o 1 15 0 1226.36 1819.22 239.84 o 2 15 0 4.05 192.29 101.56 o 3 15 0 3804.16 4003.70 375.77 o 4 15 0 3669.75 3769.40 346.57 o 5 15 0 932.09 1054.11 199.48 o 0 16 0 4146.98 4695.43 582.12 o 1 16 0 905.05 980.34 204.54 o 2 16 0 450.31 509.94 145.75 o 3 16 0 2429.61 2043.09 257.24 o 4 16 0 76.31 74.79 116.76 o 5 16 0 27.13 540.38 166.67 o 1 17 0 6045.16 6579.08 513.31 o 2 17 0 1424.57 1724.92 244.23 o 3 17 0 2.23 189.94 136.90 o 4 17 0 151.73 61.21 214.13 o 0 18 0 1107.83 890.90 276.41 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74546.27 80431.16 1254.09 o 3 2 1 763.51 785.98 60.68 o 4 2 1 10423.64 10071.80 277.59 o 5 2 1 2148.87 2071.01 137.10 o 6 2 1 2028.03 2406.33 227.27 o 7 2 1 2926.90 3098.06 352.75 o 8 2 1 733.73 583.03 197.05 o 9 2 1 344.13 384.80 139.89 o -9 3 1 172.85 211.10 153.47 o -8 3 1 1258.31 1493.61 194.09 o -7 3 1 196.56 264.95 130.29 o -6 3 1 781.39 884.03 142.11 o -5 3 1 11035.76 10332.84 380.08 o -4 3 1 6310.18 6858.63 192.83 o -3 3 1 60544.14 63071.98 1132.45 o -2 3 1 22593.24 23816.22 438.43 o -1 3 1 21386.41 24204.24 419.96 o 0 3 1 3319.87 3812.64 111.60 o 1 3 1 14091.88 15729.43 294.15 o 2 3 1 24024.21 25497.64 501.98 o 3 3 1 28735.08 27890.63 914.61 o 4 3 1 34673.09 33647.09 626.75 o 5 3 1 2181.86 2375.16 153.39 o 6 3 1 3486.23 3735.58 287.57 o 7 3 1 2047.05 2107.31 230.63 o 8 3 1 337.91 535.57 118.07 o 9 3 1 160.86 157.45 102.31 o -9 4 1 1705.43 1747.61 263.13 o -8 4 1 1174.06 1296.13 174.59 o -7 4 1 2715.14 2415.79 247.00 o -6 4 1 1559.31 1545.59 194.10 o -5 4 1 618.95 654.54 91.30 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