#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:25:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181019 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/99/2209923.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_2209923_Fobs loop_ _publ_author_name 'Liu, Wen-Ju' 'Wu, Ming-Hu' 'Bao, Cui-Yu' 'Zou, Wei-Dong' 'Meng, Xiang-Yan' _publ_section_title ; Bis(2-methylbenzyl) diselenide ; _journal_coeditor_code LH2106 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3177 _journal_page_last o3178 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.598 _cell_angle_beta 67.935 _cell_angle_gamma 83.878 _cell_length_a 8.2965 _cell_length_b 9.0307 _cell_length_c 10.9729 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lh2106Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.44 _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, -z' 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 0 152.51 186.02 9.16 o 2 0 0 11262.19 13046.82 883.56 o 3 0 0 417.32 482.14 31.41 o 4 0 0 72.89 72.16 5.28 o 5 0 0 1882.15 2053.40 177.60 o 6 0 0 53.92 35.14 9.01 o 7 0 0 1304.86 1303.76 40.30 o 8 0 0 236.04 216.87 19.93 o 9 0 0 72.41 78.10 16.24 o -9 1 0 91.84 89.47 16.83 o -8 1 0 0.16 1.03 9.45 o -7 1 0 848.44 827.34 33.07 o -6 1 0 872.44 819.81 29.53 o -5 1 0 830.81 837.64 50.56 o -4 1 0 429.31 359.11 10.63 o -3 1 0 20.02 38.99 11.52 o -2 1 0 29.46 28.46 2.95 o -1 1 0 1594.95 1926.73 94.63 o 0 1 0 7013.95 7378.01 52.85 o 1 1 0 1282.57 1541.21 197.02 o 2 1 0 2252.18 2616.34 317.27 o 3 1 0 292.81 345.17 23.35 o 4 1 0 0.22 0.03 1.89 o 5 1 0 749.02 795.03 103.20 o 6 1 0 264.03 290.77 25.39 o 7 1 0 431.13 386.51 23.47 o 8 1 0 604.84 581.97 30.71 o 9 1 0 2.61 0.00 9.89 o -9 2 0 248.46 234.89 22.74 o -8 2 0 19.32 22.74 10.92 o -7 2 0 760.36 732.26 31.59 o -6 2 0 1197.62 1161.44 35.58 o -5 2 0 46.64 42.08 8.71 o -4 2 0 9.75 8.33 2.77 o -3 2 0 179.80 187.38 6.42 o -2 2 0 12241.56 15092.17 791.02 o -1 2 0 1003.11 1073.59 18.16 o 0 2 0 5598.75 5861.66 40.60 o 1 2 0 7011.18 9402.95 54.92 o 2 2 0 5.50 4.49 1.87 o 3 2 0 106.96 141.67 7.70 o 4 2 0 3.74 5.91 2.26 o 5 2 0 2050.14 2276.79 339.41 o 6 2 0 1075.90 1229.15 193.11 o 7 2 0 413.91 391.53 23.62 o 8 2 0 620.04 605.30 31.45 o 9 2 0 18.38 23.33 12.84 o -8 3 0 232.64 228.09 22.15 o -7 3 0 206.08 176.72 18.45 o -6 3 0 1732.68 1660.59 43.85 o -5 3 0 112.27 110.73 12.70 o -4 3 0 1044.00 1109.84 17.28 o -3 3 0 1837.39 2382.65 156.34 o -2 3 0 1215.25 1522.19 175.32 o -1 3 0 6623.32 7053.95 55.36 o 0 3 0 2594.40 2671.73 32.33 o 1 3 0 6063.49 5966.92 49.75 o 2 3 0 26.26 23.64 3.38 o 3 3 0 257.27 301.76 11.52 o 4 3 0 21.99 16.53 4.72 o 5 3 0 201.27 157.97 13.88 o 6 3 0 1523.71 1713.42 255.04 o 7 3 0 27.10 26.13 10.63 o 8 3 0 293.03 277.85 23.47 o 9 3 0 66.12 74.41 16.39 o -8 4 0 360.93 375.43 27.31 o -7 4 0 14.49 7.53 9.15 o -6 4 0 839.31 746.14 31.30 o -5 4 0 475.59 471.25 23.47 o -4 4 0 47.80 56.50 5.51 o -3 4 0 165.86 187.89 16.23 o -2 4 0 591.83 703.44 80.83 o -1 4 0 6012.72 6174.79 58.61 o 0 4 0 117.77 121.65 9.01 o 1 4 0 1430.26 1312.47 26.72 o 2 4 0 1660.94 1960.94 320.81 o 3 4 0 66.10 81.52 10.04 o 4 4 0 18.48 32.81 16.17 o 5 4 0 6.73 4.85 4.53 o 6 4 0 1350.55 1487.20 266.18 o 7 4 0 83.43 54.71 14.32 o 8 4 0 226.94 223.96 22.15 o 9 4 0 75.25 79.13 16.83 o -8 5 0 314.36 297.78 25.69 o -7 5 0 1.60 0.00 9.15 o -6 5 0 637.09 641.17 30.12 o -5 5 0 40.45 32.33 10.33 o -4 5 0 17.10 10.33 7.53 o -3 5 0 299.82 323.77 26.87 o -2 5 0 0.39 1.03 4.87 o -1 5 0 3492.81 3496.41 49.46 o 0 5 0 1154.82 1078.76 27.31 o 1 5 0 2287.91 2249.35 39.27 o 2 5 0 682.38 585.66 21.11 o 3 5 0 1.52 2.95 5.31 o 4 5 0 137.28 142.78 11.00 o 5 5 0 73.25 86.97 8.82 o 6 5 0 530.08 594.28 86.59 o 7 5 0 347.89 414.96 60.83 o 8 5 0 7.88 9.01 10.92 o -7 6 0 359.45 345.02 26.57 o -6 6 0 51.41 58.61 14.03 o -5 6 0 296.19 281.69 21.55 o -4 6 0 7.58 18.31 9.01 o -3 6 0 587.32 585.81 25.54 o -2 6 0 300.23 269.43 17.57 o -1 6 0 805.31 767.55 26.43 o 0 6 0 3689.47 3725.99 55.51 o 1 6 0 245.45 240.64 15.35 o 2 6 0 741.95 648.56 24.21 o 3 6 0 19.64 14.91 7.53 o 4 6 0 125.34 115.75 14.03 o 5 6 0 170.49 170.37 16.39 o 6 6 0 295.55 280.36 22.00 o 7 6 0 269.13 236.51 22.44 o 8 6 0 1.66 0.00 8.86 o -6 7 0 0.86 0.00 8.56 o -5 7 0 198.94 190.60 19.93 o -4 7 0 9.46 15.06 9.89 o -3 7 0 264.54 272.68 19.64 o -2 7 0 45.12 38.09 10.19 o -1 7 0 111.35 121.21 13.43 o 0 7 0 1492.65 1444.16 38.53 o 1 7 0 22.72 16.09 7.23 o 2 7 0 438.69 380.01 20.82 o 3 7 0 0.89 2.21 6.50 o 4 7 0 0.51 0.00 7.97 o 5 7 0 563.81 535.76 28.64 o 6 7 0 4.24 3.69 9.89 o 7 7 0 266.02 234.74 23.18 o -6 8 0 22.71 13.73 11.81 o -5 8 0 50.59 56.54 14.76 o -4 8 0 0.32 0.00 8.27 o -3 8 0 4.01 19.04 9.89 o -2 8 0 475.59 455.01 25.84 o -1 8 0 38.39 30.26 10.04 o 0 8 0 855.81 800.18 31.89 o 1 8 0 339.41 310.03 21.11 o 2 8 0 93.84 92.27 13.29 o 3 8 0 53.19 43.85 11.66 o 4 8 0 5.86 13.88 10.33 o 5 8 0 164.75 205.36 20.82 o 6 8 0 17.33 30.56 13.58 o 7 8 0 113.30 105.71 19.78 o -4 9 0 15.71 14.76 11.52 o -3 9 0 5.98 4.13 9.45 o -2 9 0 281.09 272.68 22.74 o -1 9 0 102.74 79.57 14.76 o 0 9 0 293.45 280.65 22.44 o 1 9 0 189.89 195.76 19.49 o 2 9 0 16.39 11.07 9.89 o 3 9 0 7.20 6.79 10.04 o 4 9 0 0.80 0.00 9.15 o 5 9 0 53.13 42.67 14.76 o 6 9 0 77.23 64.22 17.72 o -3 10 0 5.22 10.33 11.52 o -2 10 0 62.11 67.03 15.65 o -1 10 0 246.41 214.36 21.26 o 0 10 0 38.32 49.60 14.17 o 1 10 0 381.57 382.96 27.31 o 2 10 0 4.99 10.63 11.07 o 3 10 0 1.46 0.00 9.45 o 4 10 0 3.92 6.05 9.60 o 0 11 0 6.36 6.20 10.78 o 1 11 0 93.49 92.71 17.72 o -4 -10 1 77.82 104.97 18.16 o -3 -10 1 14.49 14.17 11.07 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1 38.19 42.22 9.45 o 1 -7 1 883.71 855.54 30.56 o 2 -7 1 1022.61 1008.34 33.51 o 3 -7 1 610.54 596.15 27.61 o 4 -7 1 137.74 139.37 16.68 o 5 -7 1 1.70 9.01 9.89 o 6 -7 1 30.76 35.58 12.99 o 7 -7 1 13.89 10.92 10.78 o -7 -6 1 21.94 22.15 12.70 o -6 -6 1 310.09 280.06 22.88 o -5 -6 1 391.94 378.53 24.21 o -4 -6 1 19.56 16.83 8.42 o -3 -6 1 828.22 740.24 28.05 o -2 -6 1 0.33 0.00 4.87 o -1 -6 1 155.59 149.11 13.43 o 0 -6 1 349.72 341.18 17.86 o 1 -6 1 1111.18 941.02 28.94 o 2 -6 1 1863.64 1894.00 41.49 o 3 -6 1 117.91 38.51 64.74 o 4 -6 1 419.39 447.95 15.87 o 5 -6 1 5.56 5.76 8.42 o 6 -6 1 75.57 81.20 14.62 o 7 -6 1 142.23 162.10 19.93 o -8 -5 1 67.70 50.79 14.91 o -7 -5 1 109.22 93.75 16.24 o -6 -5 1 324.56 281.98 21.26 o -5 -5 1 1256.80 1133.68 36.32 o -4 -5 1 0.33 0.00 6.64 o -3 -5 1 732.13 672.62 24.65 o -2 -5 1 10.66 10.48 6.05 o -1 -5 1 1.82 4.58 5.02 o 0 -5 1 2388.51 2334.24 39.86 o 1 -5 1 99.56 96.40 10.63 o 2 -5 1 2874.68 2983.83 47.10 o 3 -5 1 272.87 246.82 21.55 o 4 -5 1 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434.03 11.84 o 5 -3 1 7.19 11.01 4.12 o 6 -3 1 26.55 33.66 9.60 o 7 -3 1 325.79 311.06 21.85 o 8 -3 1 294.02 298.52 23.62 o 9 -3 1 79.95 88.73 16.98 o -9 -2 1 0.11 0.00 9.60 o -8 -2 1 3.45 0.00 9.15 o -7 -2 1 365.76 341.77 23.03 o -6 -2 1 867.84 766.37 29.82 o -5 -2 1 398.18 446.05 69.61 o -4 -2 1 3295.58 3878.38 319.82 o -3 -2 1 115.51 131.99 7.54 o -2 -2 1 2.41 6.78 2.35 o -1 -2 1 419.90 463.46 40.01 o 0 -2 1 5257.97 5437.95 39.42 o 1 -2 1 11684.64 12597.31 64.66 o 2 -2 1 6.29 2.04 5.17 o 3 -2 1 9706.72 10822.47 183.73 o 4 -2 1 352.64 333.90 9.68 o 5 -2 1 1.93 2.19 3.30 o 6 -2 1 76.10 63.93 10.92 o 7 -2 1 365.44 335.57 22.00 o 8 -2 1 554.96 547.43 29.67 o 9 -2 1 0.13 0.00 10.19 o -9 -1 1 0.05 1.77 10.04 o -8 -1 1 17.84 27.76 12.25 o -7 -1 1 157.50 132.43 16.24 o -6 -1 1 2106.23 1985.38 46.06 o -5 -1 1 133.15 150.14 8.21 o -4 -1 1 2274.25 2572.73 130.08 o -3 -1 1 362.91 430.26 19.54 o -2 -1 1 96.07 101.37 4.89 o -1 -1 1 2213.77 2237.69 23.47 o 0 -1 1 8688.02 8140.54 75.74 o 1 -1 1 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86.30 4.71 o -1 1 1 100.26 137.69 7.68 o 0 1 1 1005.92 1325.55 23.92 o 1 1 1 2584.80 2876.81 143.15 o 2 1 1 7638.32 8289.05 724.07 o 3 1 1 99.13 94.49 4.88 o 4 1 1 1405.81 1324.28 27.46 o 5 1 1 343.80 355.84 30.34 o 6 1 1 344.64 351.75 34.32 o 7 1 1 64.51 66.73 11.96 o 8 1 1 214.20 224.55 20.37 o 9 1 1 396.47 439.95 27.90 o -8 2 1 209.10 198.86 21.11 o -7 2 1 218.06 198.42 18.31 o -6 2 1 631.21 589.21 27.02 o -5 2 1 2052.70 2142.59 276.37 o -4 2 1 34.98 31.13 2.84 o -3 2 1 97.38 121.64 6.40 o -2 2 1 22.93 31.73 5.60 o -1 2 1 7817.29 9076.44 707.54 o 0 2 1 13326.37 16335.38 1103.95 o 1 2 1 6344.51 7407.11 472.51 o 2 2 1 9653.41 10139.82 1189.86 o 3 2 1 25.77 27.84 4.36 o 4 2 1 457.72 457.53 47.61 o 5 2 1 0.17 0.55 1.54 o 6 2 1 530.08 526.35 66.14 o 7 2 1 269.17 270.09 12.93 o 8 2 1 5.42 6.20 9.60 o 9 2 1 433.57 440.98 29.08 o -8 3 1 89.88 98.32 16.68 o -7 3 1 466.60 440.69 26.87 o -6 3 1 89.66 85.33 12.99 o -5 3 1 3088.73 3366.43 404.89 o -4 3 1 313.76 95.66 136.56 o -3 3 1 1763.88 1877.79 95.89 o -2 3 1 554.85 596.58 16.61 o -1 3 1 6.42 11.36 2.66 o 0 3 1 4611.64 4826.15 43.85 o 1 3 1 29.10 35.26 3.34 o 2 3 1 9293.66 10044.45 1476.12 o 3 3 1 1936.73 2115.30 267.29 o 4 3 1 1571.26 1683.49 207.79 o 5 3 1 6.08 6.86 4.22 o 6 3 1 53.11 50.10 6.91 o 7 3 1 501.91 466.23 25.25 o 8 3 1 128.62 116.63 16.68 o 9 3 1 238.71 243.30 23.47 o -8 4 1 39.77 41.93 14.03 o -7 4 1 290.23 287.44 23.47 o -6 4 1 82.95 78.25 13.73 o -5 4 1 325.87 371.73 46.14 o -4 4 1 1205.95 1340.77 165.94 o -3 4 1 50.62 52.45 5.13 o -2 4 1 23.47 21.11 5.76 o -1 4 1 24.93 28.64 5.91 o 0 4 1 3172.66 3227.28 41.19 o 1 4 1 1715.06 1957.71 263.97 o 2 4 1 1079.03 1072.66 167.56 o 3 4 1 2390.85 2562.17 278.51 o 4 4 1 1.26 5.18 4.02 o 5 4 1 1.76 2.23 4.14 o 6 4 1 4.05 7.97 5.21 o 7 4 1 584.07 649.28 105.93 o 8 4 1 307.17 301.47 24.06 o 9 4 1 120.41 105.56 17.86 o -7 5 1 487.01 477.45 29.82 o -6 5 1 232.38 232.38 20.96 o -5 5 1 894.41 805.49 32.33 o -4 5 1 803.09 791.76 29.67 o -3 5 1 2.47 4.26 2.94 o -2 5 1 16.75 24.36 7.23 o -1 5 1 90.97 94.19 10.33 o 0 5 1 3801.01 3811.61 50.49 o 1 5 1 1715.29 1587.36 32.63 o 2 5 1 851.83 897.48 119.14 o 3 5 1 1696.57 1880.78 259.10 o 4 5 1 110.91 132.23 11.74 o 5 5 1 25.87 25.10 6.11 o 6 5 1 81.94 82.79 9.37 o 7 5 1 122.95 130.71 31.52 o 8 5 1 414.84 451.56 64.00 o 9 5 1 5.28 2.95 9.60 o -7 6 1 27.17 49.60 14.76 o -6 6 1 773.40 751.60 35.43 o -5 6 1 8.55 7.53 8.56 o -4 6 1 714.04 702.00 30.12 o -3 6 1 67.20 69.68 11.52 o -2 6 1 68.51 57.13 10.04 o -1 6 1 680.73 639.70 24.21 o 0 6 1 66.92 51.97 8.71 o 1 6 1 2755.38 2617.99 46.50 o 2 6 1 147.32 140.70 13.29 o 3 6 1 1191.20 1293.08 153.98 o 4 6 1 130.87 146.59 24.21 o 5 6 1 8.61 6.72 5.74 o 6 6 1 108.68 106.74 16.53 o 7 6 1 26.82 33.25 8.66 o 8 6 1 401.07 447.49 23.03 o -6 7 1 277.84 275.93 24.51 o -5 7 1 39.73 38.68 12.25 o -4 7 1 294.52 270.61 21.55 o -3 7 1 163.40 156.93 15.94 o -2 7 1 5.13 12.99 8.42 o -1 7 1 421.91 349.45 20.67 o 0 7 1 7.11 7.23 7.38 o 1 7 1 1760.09 1625.74 40.45 o 2 7 1 528.11 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