#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231093.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_2231093_Fobs loop_ _publ_author_name 'Zhou, Hua' 'Ou, Shi-Yi' 'Yan, Ri-An' 'Wu, Jian-Zhong' _publ_section_title ; 1,2-Bis(4-nitrobenzyl)diselane ; _journal_coeditor_code FY2016 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1938 _journal_volume 67 _journal_year 2011 _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 5.8832 _cell_length_b 14.3571 _cell_length_c 18.3012 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8671 _[local]_cod_data_source_file fy2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZHOUMEIYUN_0531 in P212121 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.24 _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 4 0 0 221.81 244.24 14.12 o 6 0 0 26.46 33.82 7.11 o 2 1 0 6486.51 6292.17 42.49 o 3 1 0 2805.51 3350.49 83.39 o 4 1 0 230.26 241.01 7.92 o 5 1 0 151.32 163.12 10.54 o 6 1 0 36.04 51.56 8.07 o 0 2 0 31.61 29.77 2.25 o 1 2 0 3168.66 3133.50 43.50 o 2 2 0 2916.57 3186.70 30.29 o 3 2 0 10374.91 10130.97 87.52 o 4 2 0 241.76 301.48 12.96 o 5 2 0 1824.06 1846.14 53.73 o 6 2 0 77.14 85.47 11.29 o 2 3 0 1214.72 1132.85 17.56 o 3 3 0 2976.03 3195.14 37.92 o 4 3 0 49.90 50.43 4.60 o 5 3 0 114.66 145.87 14.83 o 6 3 0 3.72 1.47 2.96 o 1 4 0 2684.85 2478.06 28.48 o 2 4 0 5094.77 5469.82 38.99 o 3 4 0 60.67 53.77 6.86 o 4 4 0 73.95 73.28 15.21 o 5 4 0 0.16 2.09 4.71 o 6 4 0 63.22 64.29 8.26 o 1 5 0 27.11 36.45 2.60 o 2 5 0 6863.61 6386.40 57.84 o 3 5 0 127.26 104.58 9.47 o 4 5 0 30.71 28.66 4.64 o 5 5 0 2.95 3.02 4.04 o 6 5 0 98.34 126.17 11.77 o 0 6 0 1057.92 1218.80 29.37 o 1 6 0 3530.43 3528.28 37.77 o 2 6 0 1963.75 2148.12 28.23 o 3 6 0 4365.36 4312.72 54.42 o 4 6 0 870.77 962.77 26.93 o 5 6 0 395.75 454.62 21.72 o 6 6 0 6.90 9.90 4.05 o 1 7 0 4777.82 4818.81 73.72 o 2 7 0 18.18 33.61 4.51 o 3 7 0 867.60 1014.91 17.20 o 4 7 0 34.68 36.72 5.48 o 5 7 0 469.50 567.87 21.68 o 6 7 0 0.90 -0.78 2.21 o 0 8 0 6853.03 6818.69 100.85 o 1 8 0 2766.00 2691.09 54.44 o 2 8 0 2218.08 2212.08 58.29 o 3 8 0 7.97 7.84 3.35 o 4 8 0 78.12 86.81 8.27 o 5 8 0 97.65 157.01 17.73 o 1 9 0 4.62 3.41 2.08 o 2 9 0 1391.08 1304.50 47.15 o 3 9 0 556.37 583.50 22.72 o 4 9 0 64.29 66.91 12.37 o 5 9 0 6.54 4.60 3.85 o 0 10 0 243.07 240.58 18.31 o 1 10 0 711.27 755.03 23.34 o 2 10 0 926.18 900.67 26.96 o 3 10 0 768.02 750.50 52.71 o 4 10 0 1059.66 1149.49 46.62 o 5 10 0 269.80 297.70 18.32 o 1 11 0 889.47 905.98 41.19 o 2 11 0 312.68 385.27 34.63 o 3 11 0 139.27 148.56 14.89 o 4 11 0 30.77 23.01 5.47 o 5 11 0 2.37 -0.32 2.45 o 0 12 0 2452.25 2569.94 71.75 o 1 12 0 2264.98 2297.70 70.54 o 2 12 0 622.34 592.75 22.52 o 3 12 0 57.60 44.76 12.86 o 4 12 0 154.23 161.33 9.70 o 1 13 0 37.84 26.31 8.42 o 2 13 0 104.54 110.45 15.50 o 3 13 0 42.68 45.32 6.06 o 4 13 0 2.37 5.49 3.05 o 0 14 0 35.45 32.62 7.79 o 1 14 0 1369.64 1340.53 53.10 o 2 14 0 506.74 485.39 31.11 o 3 14 0 76.51 72.74 10.97 o 1 15 0 145.11 161.21 17.13 o 2 15 0 341.21 356.10 24.28 o 0 16 0 82.80 70.74 9.34 o 1 16 0 1478.52 1429.80 46.17 o 1 0 1 3765.72 3535.47 41.82 o 3 0 1 35.07 37.86 4.71 o 4 0 1 33.15 37.50 3.03 o 5 0 1 0.18 2.28 4.95 o 6 0 1 7.19 9.58 4.51 o -6 1 1 147.22 163.65 15.28 o -5 1 1 760.07 795.94 30.46 o -4 1 1 49.46 58.90 4.19 o -3 1 1 9630.55 9931.72 86.32 o -2 1 1 3325.75 3450.46 32.62 o -1 1 1 5756.65 5635.17 55.26 o 2 1 1 3391.21 3390.79 56.12 o 3 1 1 9557.84 9597.96 84.21 o 4 1 1 52.27 56.90 4.44 o 5 1 1 775.58 813.69 23.62 o 6 1 1 146.92 169.47 14.85 o -6 2 1 59.96 80.06 11.19 o -5 2 1 380.70 427.56 25.59 o -4 2 1 136.51 130.20 7.13 o -3 2 1 998.23 1120.25 20.08 o -2 2 1 2321.94 2401.50 25.00 o -1 2 1 3326.89 3447.35 28.50 o 0 2 1 742.41 687.22 21.38 o 1 2 1 3267.91 3249.36 22.54 o 2 2 1 2266.62 2279.30 22.13 o 3 2 1 1077.73 1232.91 21.48 o 4 2 1 144.37 138.76 5.29 o 5 2 1 364.63 389.78 16.00 o -6 3 1 32.73 44.00 8.52 o -5 3 1 479.36 506.82 27.97 o -4 3 1 39.25 39.55 5.96 o -3 3 1 6786.68 6942.26 124.04 o -2 3 1 4434.65 4551.40 33.91 o -1 3 1 462.80 498.14 13.02 o 1 3 1 442.37 451.75 7.77 o 2 3 1 4608.94 4639.19 99.68 o 3 3 1 6688.73 6817.12 64.49 o 4 3 1 51.93 48.44 5.56 o 5 3 1 466.14 468.39 26.26 o -6 4 1 19.52 21.69 4.04 o -5 4 1 98.80 106.11 9.75 o -4 4 1 223.82 227.09 12.46 o -3 4 1 310.52 327.28 16.72 o -2 4 1 5974.21 5646.65 52.02 o -1 4 1 1405.64 1289.58 17.92 o 0 4 1 14.11 18.76 2.75 o 1 4 1 1403.86 1247.04 14.35 o 2 4 1 6065.03 5783.13 40.41 o 3 4 1 321.73 363.61 16.93 o 4 4 1 199.01 219.12 12.02 o 5 4 1 110.83 113.70 13.34 o -6 5 1 27.51 24.09 4.22 o -5 5 1 441.58 460.79 22.45 o -4 5 1 480.43 529.85 19.60 o -3 5 1 2838.29 2860.06 55.90 o -2 5 1 1305.53 1348.50 20.86 o -1 5 1 3999.06 4053.61 38.54 o 1 5 1 4108.11 4087.65 41.47 o 2 5 1 1300.15 1269.80 28.16 o 3 5 1 2865.02 2807.51 40.27 o 4 5 1 532.64 606.86 20.55 o 5 5 1 423.85 442.17 25.50 o 6 5 1 27.26 34.17 6.53 o -6 6 1 131.38 131.32 11.69 o -5 6 1 126.77 132.12 10.75 o -4 6 1 242.50 254.43 13.76 o -3 6 1 1130.86 1205.43 22.96 o -2 6 1 2753.10 2977.75 35.65 o -1 6 1 2867.90 2938.34 44.90 o 0 6 1 2583.54 2480.26 47.76 o 1 6 1 3012.89 3033.74 71.08 o 2 6 1 2848.87 2901.46 47.81 o 3 6 1 1185.71 1240.32 20.76 o 4 6 1 220.31 216.76 16.38 o 5 6 1 144.41 157.88 15.26 o 6 6 1 133.78 163.97 13.35 o -6 7 1 47.97 53.85 7.56 o -5 7 1 661.34 741.08 24.81 o -4 7 1 824.02 917.38 52.41 o -3 7 1 2739.60 2790.65 30.66 o -2 7 1 4519.62 4724.32 73.82 o -1 7 1 684.96 698.34 23.64 o 0 7 1 6641.60 6597.91 69.25 o 1 7 1 721.21 764.87 17.79 o 3 7 1 2757.92 2876.36 37.13 o 4 7 1 792.04 892.93 26.18 o 6 7 1 38.16 46.01 7.23 o -5 8 1 25.44 30.08 5.69 o -4 8 1 93.44 95.89 8.50 o -3 8 1 573.88 612.14 22.70 o -2 8 1 2399.04 2353.07 60.67 o -1 8 1 2939.99 2949.84 58.43 o 0 8 1 58.42 57.47 7.48 o 1 8 1 2933.92 2878.97 55.89 o 2 8 1 2583.13 2567.81 42.75 o 3 8 1 563.10 588.76 28.98 o 4 8 1 92.48 117.67 14.89 o -5 9 1 104.26 119.73 9.53 o -4 9 1 421.16 457.27 30.01 o -3 9 1 1199.52 1294.86 34.77 o -2 9 1 197.08 222.96 18.99 o -1 9 1 7094.62 7185.44 80.87 o 0 9 1 7485.43 7429.48 81.46 o 1 9 1 6873.23 6960.92 116.03 o 2 9 1 178.21 229.05 24.44 o 3 9 1 1220.05 1249.63 33.44 o 4 9 1 452.89 484.69 29.96 o -5 10 1 20.94 23.31 4.20 o -4 10 1 92.19 94.65 20.82 o -3 10 1 905.56 1006.19 31.14 o -2 10 1 795.66 841.33 39.73 o -1 10 1 355.92 428.53 39.91 o 0 10 1 70.06 71.78 5.76 o 1 10 1 359.50 383.00 16.56 o 2 10 1 856.97 975.71 27.80 o 3 10 1 911.73 1023.49 51.67 o 4 10 1 103.47 99.34 13.38 o 5 10 1 23.28 16.46 5.25 o -5 11 1 40.20 36.18 6.18 o -4 11 1 515.06 587.41 20.59 o -3 11 1 260.37 228.44 11.08 o -2 11 1 2270.26 2265.92 46.05 o -1 11 1 622.92 609.77 33.82 o 0 11 1 271.93 273.04 23.23 o 1 11 1 648.69 648.80 23.06 o 2 11 1 2250.61 2290.84 45.31 o 3 11 1 294.03 278.59 15.99 o 4 11 1 524.17 598.99 30.74 o 5 11 1 38.93 34.03 5.60 o -4 12 1 10.11 8.91 3.95 o -3 12 1 433.29 447.55 20.09 o -2 12 1 169.40 150.93 11.53 o -1 12 1 928.92 891.76 43.09 o 0 12 1 3.26 7.12 4.30 o 1 12 1 923.09 894.56 42.72 o 2 12 1 170.13 190.80 20.34 o 3 12 1 457.87 468.72 20.24 o 4 12 1 12.75 13.66 3.31 o -4 13 1 138.32 139.56 12.58 o -3 13 1 328.93 350.43 16.76 o -2 13 1 96.19 97.15 14.87 o -1 13 1 1991.25 2096.91 68.50 o 0 13 1 886.00 928.43 29.99 o 1 13 1 2082.85 2203.54 70.02 o 2 13 1 101.87 100.76 15.07 o 3 13 1 329.86 358.24 16.44 o -3 14 1 66.82 52.85 5.84 o -2 14 1 210.85 217.35 20.67 o -1 14 1 60.20 53.78 10.71 o 0 14 1 570.77 545.90 22.59 o 1 14 1 66.55 57.57 11.42 o 2 14 1 202.86 203.50 20.04 o -2 15 1 841.85 715.13 34.63 o -1 15 1 371.05 342.24 24.90 o 0 15 1 204.84 187.00 12.40 o 1 15 1 405.70 415.08 27.20 o 2 15 1 875.13 769.92 35.81 o -1 16 1 164.53 136.05 14.14 o 0 16 1 25.40 27.22 6.16 o 1 16 1 167.33 162.34 15.04 o 1 0 2 9.42 11.85 1.84 o 2 0 2 9236.69 9388.95 74.83 o 3 0 2 1119.00 1173.99 27.61 o 4 0 2 161.68 166.48 6.43 o 5 0 2 63.26 68.16 7.04 o 6 0 2 66.21 86.45 11.18 o -6 1 2 102.59 109.92 12.95 o -5 1 2 234.77 269.94 13.52 o -4 1 2 121.38 122.25 5.45 o -3 1 2 927.43 1044.60 19.52 o -2 1 2 2913.50 2744.76 28.46 o -1 1 2 601.27 584.50 13.67 o 0 1 2 312.50 311.14 7.88 o 1 1 2 700.80 744.92 11.94 o 2 1 2 2945.04 2662.70 29.48 o 3 1 2 811.08 899.65 18.15 o 4 1 2 116.05 120.52 5.45 o 5 1 2 241.16 285.72 14.23 o 6 1 2 101.72 99.03 11.61 o -6 2 2 3.87 6.26 4.35 o -5 2 2 1731.94 1789.07 54.98 o -4 2 2 494.25 527.13 14.60 o -3 2 2 4806.57 4630.98 77.04 o -2 2 2 1103.24 1143.91 16.01 o -1 2 2 2111.47 2075.21 31.73 o 0 2 2 1199.08 1120.88 19.08 o 1 2 2 1915.52 1774.34 25.84 o 2 2 2 1057.80 1113.87 23.96 o 3 2 2 4929.27 4727.16 68.01 o 4 2 2 507.57 557.93 16.53 o 5 2 2 1725.94 1780.22 92.88 o -6 3 2 43.01 40.86 8.34 o -5 3 2 165.93 178.47 17.19 o -4 3 2 516.05 532.89 18.88 o -3 3 2 1212.49 1460.75 37.21 o -2 3 2 2072.39 1997.71 22.57 o -1 3 2 15722.56 14172.70 150.39 o 0 3 2 950.64 895.22 18.73 o 1 3 2 16298.09 14744.86 154.00 o 2 3 2 1970.56 1757.35 32.59 o 3 3 2 1147.53 1390.78 62.66 o 4 3 2 511.59 566.08 18.77 o 5 3 2 186.98 216.99 17.71 o -6 4 2 106.00 120.00 8.43 o -5 4 2 43.74 59.84 7.40 o -4 4 2 4.06 29.69 24.77 o -3 4 2 57.78 52.80 6.98 o -2 4 2 5476.03 5717.22 54.05 o -1 4 2 787.43 735.27 19.34 o 1 4 2 1000.51 1028.80 15.26 o 2 4 2 5546.51 5508.76 72.58 o 3 4 2 60.53 64.81 7.34 o 4 4 2 2.67 7.78 3.14 o 5 4 2 45.08 64.28 10.65 o -6 5 2 87.94 87.60 12.24 o -5 5 2 120.72 137.25 11.09 o -4 5 2 66.95 70.82 7.35 o -3 5 2 320.23 331.40 17.42 o 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5165.63 5088.24 86.92 o 2 8 2 3098.24 3392.55 62.71 o 3 8 2 13.03 11.60 3.77 o 4 8 2 561.38 626.75 33.32 o -5 9 2 9.07 18.92 4.68 o -4 9 2 30.88 37.88 7.82 o -3 9 2 220.05 213.51 14.32 o -2 9 2 1887.40 1813.90 56.53 o -1 9 2 459.85 468.05 18.39 o 0 9 2 866.54 841.19 24.13 o 1 9 2 453.06 459.38 14.02 o 2 9 2 1867.83 1859.09 37.55 o 3 9 2 196.64 189.48 12.74 o 4 9 2 29.96 33.21 8.14 o -5 10 2 448.13 461.34 18.19 o -4 10 2 1178.75 1277.14 55.58 o -3 10 2 983.31 1028.46 24.10 o -2 10 2 1232.11 1219.01 48.61 o -1 10 2 670.06 694.29 23.35 o 0 10 2 6.82 11.18 3.03 o 1 10 2 669.00 695.50 22.81 o 2 10 2 1258.19 1272.59 31.74 o 3 10 2 963.82 977.52 29.96 o 4 10 2 1187.59 1257.76 46.51 o 5 10 2 458.91 458.22 22.56 o -4 11 2 171.25 169.68 11.28 o -3 11 2 373.96 358.64 13.97 o -2 11 2 479.26 520.86 32.70 o -1 11 2 479.85 505.29 30.91 o 0 11 2 983.79 1053.74 29.82 o 1 11 2 422.29 433.25 18.96 o 2 11 2 465.04 501.38 32.08 o 3 11 2 407.45 423.49 19.52 o 4 11 2 160.76 172.92 16.06 o -4 12 2 210.90 225.98 11.61 o -3 12 2 103.09 100.27 11.84 o -2 12 2 454.43 469.77 20.76 o -1 12 2 3291.95 3286.60 86.47 o 0 12 2 1234.63 1332.57 35.55 o 1 12 2 3365.11 3343.41 73.77 o 2 12 2 472.51 497.02 32.72 o 3 12 2 109.01 115.33 9.82 o 4 12 2 208.59 230.91 14.90 o -4 13 2 24.54 25.62 6.01 o -3 13 2 284.42 272.16 16.65 o -2 13 2 650.80 595.88 22.54 o -1 13 2 455.46 424.16 30.02 o 0 13 2 67.45 64.61 7.77 o 1 13 2 430.52 397.34 28.77 o 2 13 2 668.80 652.56 37.42 o -3 14 2 185.13 158.74 10.05 o -2 14 2 625.90 632.44 35.39 o -1 14 2 306.07 334.17 26.13 o 0 14 2 21.99 15.41 4.07 o 1 14 2 292.28 322.45 25.39 o 2 14 2 578.27 582.47 33.59 o -2 15 2 305.64 302.72 22.30 o -1 15 2 303.39 293.89 23.04 o 0 15 2 40.18 37.53 5.55 o 1 15 2 298.52 288.57 22.21 o -1 16 2 1442.72 1372.56 44.99 o 0 16 2 154.97 153.84 14.16 o 1 0 3 924.05 946.70 10.49 o 2 0 3 4713.30 4211.24 40.52 o 3 0 3 249.35 251.52 8.86 o 4 0 3 259.86 233.41 9.76 o 5 0 3 102.16 106.37 8.80 o 6 0 3 79.25 74.99 10.64 o -6 1 3 22.56 19.81 6.08 o -5 1 3 691.00 681.59 33.56 o -4 1 3 101.95 112.67 6.33 o -3 1 3 4313.28 4332.68 89.20 o -2 1 3 4040.75 3883.64 55.98 o 1 1 3 12871.74 11407.00 114.37 o 2 1 3 4132.57 4035.93 40.22 o 3 1 3 4396.12 4310.63 75.23 o 4 1 3 94.26 100.52 8.21 o 5 1 3 680.59 662.68 21.82 o 6 1 3 21.89 26.97 6.37 o -6 2 3 4.77 8.31 4.74 o -5 2 3 273.47 295.23 22.36 o -4 2 3 149.64 160.75 12.05 o -2 2 3 566.28 635.84 18.63 o -1 2 3 534.14 552.49 15.40 o 1 2 3 704.43 745.34 15.17 o 2 2 3 582.32 586.28 16.66 o 3 2 3 1026.29 1082.20 35.10 o 4 2 3 133.12 150.65 7.27 o 5 2 3 284.10 298.96 14.52 o -6 3 3 178.23 201.30 17.41 o -5 3 3 973.73 1046.82 42.21 o -4 3 3 703.28 699.34 25.83 o -3 3 3 2827.35 2818.76 55.65 o -2 3 3 4684.36 4628.37 65.49 o -1 3 3 3265.30 3352.79 49.30 o 0 3 3 403.71 419.19 12.98 o 1 3 3 3169.92 3293.01 45.69 o 3 3 3 2822.61 2686.39 77.96 o 4 3 3 689.88 727.12 28.66 o 5 3 3 1002.96 1112.78 40.79 o -6 4 3 72.79 75.11 10.46 o -5 4 3 179.70 184.04 15.80 o -4 4 3 22.47 25.97 4.51 o -3 4 3 1169.23 1215.39 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