#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018310.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_2018310_Fobs loop_ _publ_author_name 'Cordes, David B.' 'Hua, Guoxiong' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 2,5-Diaryl-1,3,4-selenadiazoles prepared from Woollins' reagent ; _journal_coeditor_code BM3112 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o509 _journal_page_last o514 _journal_volume 67 _journal_year 2011 _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 94.528 _cell_angle_gamma 90.000 _cell_length_a 13.3821 _cell_length_b 5.5247 _cell_length_c 16.5244 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7483 _[local]_cod_data_source_file bm3112IIIsup5.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' hua135 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.02 _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 2 0 0 212.41 429.94 21.54 o 3 0 0 87.49 46.05 17.42 o 4 0 0 14041.26 10335.25 173.02 o 5 0 0 5136.37 4328.50 88.93 o 6 0 0 12118.52 9710.17 333.47 o 7 0 0 11644.32 11037.58 476.19 o 8 0 0 12.84 21.04 8.27 o 9 0 0 14.54 112.52 16.09 o 10 0 0 3146.00 3590.73 158.82 o 11 0 0 8481.41 9554.02 644.52 o 12 0 0 70.19 78.88 22.05 o 13 0 0 1252.23 1605.22 104.69 o 14 0 0 0.13 17.44 14.94 o 15 0 0 488.96 561.48 148.66 o 1 1 0 50.67 103.61 11.79 o 2 1 0 3569.22 3330.10 67.47 o 3 1 0 2752.50 2332.09 29.46 o 4 1 0 5655.44 5431.00 57.92 o 5 1 0 596.08 458.76 15.06 o 6 1 0 394.83 406.88 18.88 o 7 1 0 3247.09 3183.00 92.82 o 8 1 0 1435.72 1188.08 41.46 o 9 1 0 3154.37 3009.98 135.05 o 10 1 0 210.35 167.62 28.00 o 11 1 0 4.05 4.01 8.19 o 12 1 0 5.04 11.57 9.00 o 13 1 0 758.27 792.31 49.91 o 14 1 0 155.87 153.39 26.88 o 15 1 0 163.30 195.32 35.48 o 0 2 0 5.92 -11.67 12.78 o 1 2 0 1284.16 1583.61 30.48 o 2 2 0 174.06 338.08 17.07 o 3 2 0 2588.50 2301.56 45.93 o 4 2 0 13.24 43.43 7.07 o 5 2 0 43.98 69.23 7.78 o 6 2 0 64.64 71.41 9.42 o 7 2 0 94.32 105.63 11.02 o 8 2 0 684.36 554.16 28.30 o 9 2 0 745.31 627.62 63.62 o 10 2 0 106.06 142.02 19.47 o 11 2 0 87.07 106.36 21.28 o 12 2 0 65.24 66.33 15.64 o 13 2 0 271.97 232.61 48.55 o 14 2 0 3.30 -2.61 14.92 o 15 2 0 0.31 -13.53 17.92 o 1 3 0 566.34 519.51 33.30 o 2 3 0 3143.40 2994.68 94.19 o 3 3 0 6262.05 7133.92 193.61 o 4 3 0 3916.54 4494.30 100.39 o 5 3 0 1052.99 970.85 43.44 o 6 3 0 294.36 286.58 27.16 o 7 3 0 1029.79 972.13 69.69 o 8 3 0 2590.07 2524.01 182.03 o 9 3 0 2951.49 3150.76 233.36 o 10 3 0 1162.14 1206.50 71.15 o 11 3 0 1275.32 1310.26 162.19 o 12 3 0 7.95 6.35 11.06 o 13 3 0 724.45 644.59 114.35 o 14 3 0 875.47 848.51 110.69 o 0 4 0 2740.10 3711.10 112.45 o 1 4 0 6826.76 8977.00 176.67 o 2 4 0 520.74 857.23 87.09 o 3 4 0 26.71 6.11 6.87 o 4 4 0 349.53 205.31 28.03 o 5 4 0 3518.29 3344.30 144.08 o 6 4 0 2351.27 2241.95 232.17 o 7 4 0 412.18 415.35 71.13 o 8 4 0 774.14 638.59 97.46 o 9 4 0 107.95 217.42 35.58 o 10 4 0 1878.71 2186.99 189.03 o 11 4 0 61.00 71.24 21.94 o 12 4 0 885.06 974.08 148.27 o 1 5 0 374.66 360.15 54.24 o 2 5 0 377.14 428.40 56.30 o 3 5 0 1390.87 1433.74 133.05 o 4 5 0 330.65 331.72 58.62 o 5 5 0 12.70 -5.97 24.89 o 6 5 0 14.66 10.92 15.26 o 7 5 0 154.08 210.97 32.96 o 8 5 0 178.45 178.46 42.59 o 9 5 0 52.53 21.45 22.30 o 10 5 0 674.11 598.11 174.96 o 0 6 0 561.91 630.89 131.85 o 1 6 0 536.98 581.16 85.18 o 2 6 0 147.21 125.58 23.87 o 3 6 0 0.65 -11.68 18.14 o 4 6 0 71.26 34.36 19.47 o 5 6 0 468.30 359.79 83.28 o 6 6 0 133.96 116.88 30.06 o 7 6 0 30.06 32.66 20.07 o -15 1 1 40.17 30.49 10.62 o -14 1 1 1365.22 1588.59 74.18 o -13 1 1 624.57 751.99 64.07 o -12 1 1 133.57 147.08 23.55 o -11 1 1 1373.04 1317.12 90.65 o -10 1 1 1434.88 1317.04 63.91 o -9 1 1 2576.95 2638.93 87.11 o -8 1 1 80.66 58.90 10.44 o -7 1 1 4780.43 4255.16 121.85 o -6 1 1 1679.02 1440.11 34.42 o -5 1 1 1853.17 1973.31 35.27 o -4 1 1 266.90 284.16 11.61 o -3 1 1 11976.09 12495.99 151.29 o -2 1 1 98.92 86.64 7.99 o -1 1 1 15676.73 18796.81 212.71 o 0 1 1 13482.43 13174.90 201.11 o 1 1 1 3139.94 2268.22 49.48 o 2 1 1 1276.18 1287.14 23.77 o 3 1 1 1513.75 1065.56 21.41 o 4 1 1 10320.30 9472.05 94.52 o 5 1 1 284.79 219.31 13.39 o 6 1 1 359.73 276.40 14.57 o 7 1 1 184.69 201.16 20.45 o 8 1 1 4983.97 5107.76 111.14 o 9 1 1 997.62 972.44 37.99 o 10 1 1 1454.82 1559.55 86.24 o 11 1 1 28.12 15.97 8.48 o 12 1 1 422.88 357.76 46.65 o 13 1 1 113.43 125.89 19.87 o 14 1 1 542.42 572.67 92.16 o 15 1 1 654.72 750.67 89.88 o -15 2 1 632.72 651.59 100.82 o -14 2 1 31.32 27.69 14.74 o -13 2 1 142.26 195.89 29.13 o -12 2 1 1301.62 1368.98 73.35 o -11 2 1 3135.53 3618.41 110.14 o -10 2 1 4442.01 5390.15 180.13 o -9 2 1 2631.22 3145.99 117.55 o -8 2 1 301.39 459.38 24.75 o -7 2 1 1914.46 1553.02 38.49 o -6 2 1 3137.69 2552.37 74.13 o -5 2 1 12019.23 10719.91 304.80 o -4 2 1 11334.24 10392.36 151.02 o -3 2 1 1518.27 1198.15 28.47 o -2 2 1 178.13 123.33 13.70 o -1 2 1 7143.76 8378.28 105.62 o 0 2 1 10695.84 12442.24 149.60 o 1 2 1 4773.45 5422.46 66.69 o 2 2 1 6012.61 6858.75 123.76 o 3 2 1 117.82 554.85 26.67 o 4 2 1 2696.77 2201.11 44.12 o 5 2 1 3614.58 3042.65 75.70 o 6 2 1 8692.11 8370.87 210.87 o 7 2 1 2686.22 2555.56 58.29 o 8 2 1 1283.38 1159.16 43.30 o 9 2 1 160.16 118.93 18.36 o 10 2 1 417.80 482.55 67.04 o 11 2 1 274.19 331.08 52.35 o 12 2 1 2503.60 2582.25 187.91 o 13 2 1 1660.45 1668.45 105.39 o 14 2 1 14.12 16.64 9.33 o 15 2 1 23.82 16.82 14.77 o -14 3 1 255.40 249.98 40.42 o -13 3 1 124.60 115.48 20.38 o -12 3 1 108.64 128.36 25.34 o -11 3 1 92.72 114.66 18.02 o -10 3 1 11.74 21.68 6.84 o -9 3 1 59.10 39.81 9.62 o -8 3 1 1624.54 1703.49 77.67 o -7 3 1 326.29 278.19 49.06 o -6 3 1 124.76 98.42 10.92 o -5 3 1 1.40 12.49 5.58 o -4 3 1 3780.93 4317.36 95.75 o -3 3 1 13.59 19.52 5.76 o -2 3 1 1775.36 1909.23 69.81 o -1 3 1 2117.71 2077.83 71.33 o 0 3 1 176.51 80.15 10.96 o 1 3 1 246.97 265.41 31.85 o 2 3 1 376.80 250.84 28.49 o 3 3 1 4580.18 4561.75 126.42 o 4 3 1 287.13 227.00 25.43 o 5 3 1 1374.33 1352.18 60.22 o 6 3 1 65.03 105.02 12.80 o 7 3 1 567.89 571.20 73.54 o 8 3 1 9.66 12.08 6.98 o 9 3 1 3639.47 3860.82 278.86 o 10 3 1 252.48 276.66 32.47 o 11 3 1 165.47 148.54 21.15 o 12 3 1 16.65 0.78 14.44 o 13 3 1 458.70 466.75 92.87 o 14 3 1 102.07 58.95 19.38 o -13 4 1 0.28 0.11 38.35 o -12 4 1 366.59 374.23 79.69 o -11 4 1 31.02 26.48 14.70 o -10 4 1 33.78 42.70 16.45 o -9 4 1 196.69 208.40 36.82 o -8 4 1 21.79 32.82 9.82 o -7 4 1 4.02 6.10 8.68 o -6 4 1 3.03 -14.70 19.10 o -5 4 1 952.44 903.21 74.49 o -4 4 1 121.51 115.29 20.53 o -3 4 1 35.17 34.87 5.79 o -2 4 1 11.32 18.87 12.73 o -1 4 1 223.72 196.92 27.64 o 0 4 1 400.78 495.60 48.08 o 1 4 1 3.65 9.92 6.48 o 2 4 1 429.85 414.95 52.66 o 3 4 1 32.93 32.47 8.59 o 4 4 1 1.01 1.59 11.61 o 5 4 1 13.26 6.41 15.59 o 6 4 1 660.71 664.89 125.75 o 7 4 1 27.95 11.68 13.18 o 8 4 1 23.91 43.65 15.25 o 9 4 1 74.42 63.32 18.84 o 10 4 1 31.17 16.55 18.02 o 11 4 1 81.39 75.39 19.51 o 12 4 1 6.87 2.76 13.47 o -11 5 1 59.76 84.27 42.96 o -10 5 1 290.05 200.34 56.49 o -9 5 1 1430.75 1270.63 183.91 o -8 5 1 1474.21 1682.72 232.77 o -7 5 1 387.52 334.45 74.87 o -6 5 1 208.83 190.86 33.37 o -5 5 1 56.34 35.08 16.42 o -4 5 1 1090.02 1295.73 89.54 o -3 5 1 684.30 583.62 139.31 o -2 5 1 5151.48 6735.93 114.53 o -1 5 1 4797.48 6218.58 156.70 o 0 5 1 216.82 344.41 53.03 o 1 5 1 81.56 48.90 12.56 o 2 5 1 762.00 636.75 83.90 o 3 5 1 2168.07 2395.24 122.44 o 4 5 1 1874.35 1833.31 215.85 o 5 5 1 1491.91 1428.49 117.73 o 6 5 1 57.66 13.36 12.58 o 7 5 1 161.60 176.93 35.09 o 8 5 1 120.01 156.75 34.12 o 9 5 1 2192.03 2693.04 305.36 o 10 5 1 602.12 592.65 154.60 o -8 6 1 34.78 41.42 23.51 o -7 6 1 9.81 17.79 10.29 o -6 6 1 1404.30 1418.00 170.09 o -5 6 1 1090.94 862.86 203.79 o -4 6 1 1256.55 1059.80 198.19 o -3 6 1 130.61 95.46 20.33 o -2 6 1 509.95 510.32 148.37 o -1 6 1 534.13 716.91 153.58 o 0 6 1 1734.45 2140.13 225.88 o 1 6 1 192.98 223.28 42.63 o 2 6 1 171.16 203.60 49.31 o 3 6 1 174.12 280.78 42.03 o 4 6 1 163.85 94.03 24.93 o 5 6 1 2132.12 2189.91 217.56 o 6 6 1 931.10 818.57 127.83 o 7 6 1 719.06 622.83 161.99 o -15 0 2 848.23 780.40 186.23 o -14 0 2 655.71 782.97 91.20 o -13 0 2 154.44 166.22 30.54 o -12 0 2 85.96 120.89 21.08 o -11 0 2 2297.75 2805.52 135.59 o -10 0 2 6582.55 7635.85 331.88 o -9 0 2 2508.23 2853.79 137.02 o -8 0 2 821.72 569.09 44.72 o -7 0 2 200.29 245.81 60.76 o -6 0 2 7325.56 6343.22 164.69 o -5 0 2 7068.70 5934.75 110.43 o -4 0 2 6329.31 5884.29 179.48 o -3 0 2 3410.28 2451.55 48.07 o -2 0 2 1299.26 1511.64 69.33 o -1 0 2 441.57 433.78 19.12 o 0 0 2 4402.22 3155.57 72.85 o 1 0 2 5310.49 4918.06 95.81 o 2 0 2 17538.23 17214.61 630.54 o 3 0 2 2434.53 2553.21 48.29 o 4 0 2 859.33 903.30 32.59 o 5 0 2 12474.52 10855.45 420.64 o 6 0 2 360.33 430.49 49.77 o 7 0 2 912.14 829.45 41.34 o 8 0 2 8141.46 7885.17 293.05 o 9 0 2 414.42 541.56 43.37 o 10 0 2 6.67 14.16 8.71 o 11 0 2 1362.95 1509.83 90.16 o 12 0 2 4919.85 5645.90 128.39 o 13 0 2 1446.73 1397.49 134.55 o 14 0 2 995.34 980.16 71.22 o 15 0 2 17.02 -1.59 11.15 o -15 1 2 232.41 215.80 41.35 o -14 1 2 1066.91 1275.77 73.04 o -13 1 2 664.11 735.20 73.63 o -12 1 2 26.13 10.67 11.29 o -11 1 2 9.22 11.70 6.66 o -10 1 2 118.82 89.89 14.47 o -9 1 2 30.99 39.59 6.69 o -8 1 2 445.15 339.45 39.19 o -7 1 2 2831.18 2295.42 73.42 o -6 1 2 1926.02 1508.70 46.20 o -5 1 2 312.58 178.72 22.57 o -4 1 2 4577.98 5283.22 55.72 o -3 1 2 114.72 148.74 11.18 o -2 1 2 2478.28 2580.11 48.06 o -1 1 2 214.15 335.76 10.09 o 0 1 2 112.53 106.99 13.29 o 1 1 2 119.18 251.04 16.80 o 2 1 2 676.13 414.02 16.84 o 3 1 2 4940.51 4034.00 44.60 o 4 1 2 3639.61 3008.27 36.80 o 5 1 2 3591.61 3065.73 69.28 o 6 1 2 215.44 116.22 11.85 o 7 1 2 1199.66 1218.77 68.05 o 8 1 2 939.75 1067.27 40.52 o 9 1 2 3117.12 3314.44 103.64 o 10 1 2 193.69 223.60 33.22 o 11 1 2 206.58 219.66 24.48 o 12 1 2 175.36 187.34 25.55 o 13 1 2 245.75 204.23 26.57 o 14 1 2 261.40 241.80 37.27 o 15 1 2 274.61 256.17 36.20 o -15 2 2 155.78 162.26 33.12 o -14 2 2 61.69 35.58 11.74 o -13 2 2 13.49 4.15 8.90 o -12 2 2 2.76 -2.39 10.19 o -11 2 2 513.35 536.25 64.69 o -10 2 2 695.76 699.35 56.04 o -9 2 2 17.91 18.81 7.89 o -8 2 2 857.98 871.47 34.52 o -7 2 2 1094.44 1079.00 38.31 o -6 2 2 727.08 670.42 26.86 o -5 2 2 238.15 205.39 22.29 o -4 2 2 446.10 489.43 23.35 o -3 2 2 2758.55 2497.26 85.23 o -2 2 2 1517.95 1522.94 48.27 o -1 2 2 2108.14 2429.23 40.54 o 0 2 2 730.18 670.30 20.89 o 1 2 2 5013.51 5052.27 72.47 o 2 2 2 2110.28 2146.64 51.47 o 3 2 2 633.86 672.69 28.50 o 4 2 2 616.16 597.17 23.87 o 5 2 2 1952.80 1651.18 56.56 o 6 2 2 63.26 64.52 8.57 o 7 2 2 199.53 133.34 33.19 o 8 2 2 745.13 689.71 38.90 o 9 2 2 1162.30 1273.47 63.92 o 10 2 2 957.05 981.90 131.19 o 11 2 2 7.64 19.01 10.45 o 12 2 2 156.18 134.99 24.83 o 13 2 2 315.70 242.92 44.91 o 14 2 2 80.02 91.84 22.01 o 15 2 2 12.86 13.73 18.02 o -14 3 2 630.18 803.32 120.51 o -13 3 2 407.10 453.09 77.50 o -12 3 2 1493.34 1685.06 132.00 o -11 3 2 500.84 499.50 77.35 o -10 3 2 3.43 14.37 13.88 o -9 3 2 117.70 109.04 16.04 o -8 3 2 2811.82 2693.18 125.40 o -7 3 2 2608.11 2581.87 112.79 o -6 3 2 937.83 744.11 39.41 o -5 3 2 2909.46 2480.74 80.25 o -4 3 2 43.59 105.31 11.26 o -3 3 2 2329.47 2433.22 69.63 o -2 3 2 2169.46 2607.07 91.88 o -1 3 2 7786.73 8791.09 289.42 o 0 3 2 573.62 807.70 47.42 o 1 3 2 31.31 7.68 8.63 o 2 3 2 711.16 444.57 28.82 o 3 3 2 12099.75 11636.65 312.66 o 4 3 2 3126.53 2768.63 69.26 o 5 3 2 1949.25 1703.04 64.47 o 6 3 2 938.74 723.31 38.07 o 7 3 2 414.69 537.27 62.37 o 8 3 2 2178.04 2400.27 84.36 o 9 3 2 1404.53 1589.95 119.60 o 10 3 2 1332.89 1544.25 78.65 o 11 3 2 282.04 280.51 39.62 o 12 3 2 62.13 69.43 20.07 o 13 3 2 33.07 41.25 19.33 o 14 3 2 790.70 599.80 212.72 o -12 4 2 5.90 6.14 14.19 o -11 4 2 1699.45 2046.65 237.05 o -10 4 2 2220.19 2773.67 166.49 o -9 4 2 454.88 586.05 113.72 o -8 4 2 635.03 727.27 142.02 o -7 4 2 1006.15 911.63 158.05 o -6 4 2 1038.32 974.77 137.34 o -5 4 2 5579.76 5750.19 233.69 o -4 4 2 3379.98 3372.37 171.04 o -3 4 2 941.70 906.44 39.71 o -2 4 2 1025.00 945.79 67.98 o -1 4 2 1932.56 2468.16 89.31 o 0 4 2 6604.40 7812.21 146.66 o 1 4 2 2382.36 2749.42 99.41 o 2 4 2 2227.03 2488.06 88.28 o 3 4 2 1026.56 1183.43 64.44 o 4 4 2 230.61 164.27 22.09 o 5 4 2 181.31 164.74 33.35 o 6 4 2 3420.73 3748.04 379.03 o 7 4 2 1259.44 1379.14 186.33 o 8 4 2 1001.27 1019.30 116.06 o 9 4 2 269.67 261.71 47.70 o 10 4 2 1010.13 1075.20 183.18 o 11 4 2 838.12 781.03 198.28 o 12 4 2 1019.62 1120.32 129.26 o -11 5 2 68.09 43.51 26.81 o -10 5 2 30.27 44.76 29.37 o -9 5 2 110.58 109.02 24.53 o -8 5 2 165.50 105.74 25.53 o -7 5 2 746.49 558.44 151.17 o -6 5 2 1003.10 981.08 122.46 o -5 5 2 0.84 11.16 12.09 o -4 5 2 2.88 -0.25 12.55 o -3 5 2 173.73 219.30 36.59 o -2 5 2 658.90 868.32 90.59 o -1 5 2 2671.63 3713.26 105.33 o 0 5 2 280.87 414.25 61.68 o 1 5 2 4.60 12.55 11.84 o 2 5 2 605.76 452.50 52.16 o 3 5 2 371.15 216.64 31.84 o 4 5 2 1230.05 1076.56 108.35 o 5 5 2 731.62 581.12 102.78 o 6 5 2 0.57 12.64 8.60 o 7 5 2 22.70 24.37 11.21 o 8 5 2 668.01 676.59 152.19 o 9 5 2 455.50 395.48 106.80 o 10 5 2 89.82 104.71 50.54 o -8 6 2 12.66 -12.09 26.92 o -7 6 2 81.73 43.29 24.50 o -6 6 2 139.94 167.94 43.25 o -5 6 2 74.81 52.77 17.95 o -4 6 2 15.04 9.92 17.41 o -3 6 2 47.85 45.18 22.06 o -2 6 2 125.50 102.57 28.29 o -1 6 2 13.09 22.12 12.64 o 0 6 2 731.13 767.28 160.95 o 1 6 2 7.34 7.39 13.57 o 2 6 2 10.77 16.63 13.39 o 3 6 2 54.29 55.91 20.57 o 4 6 2 8.01 11.48 14.71 o 5 6 2 1.53 -10.37 15.11 o 6 6 2 54.95 77.25 23.09 o 7 6 2 122.05 102.62 46.92 o -15 1 3 268.39 280.28 43.41 o -14 1 3 92.09 71.07 18.94 o -13 1 3 168.33 182.48 33.95 o -12 1 3 1323.10 1502.31 92.74 o -11 1 3 6.52 8.93 10.04 o -10 1 3 584.29 715.11 59.55 o -9 1 3 1467.46 1365.80 54.76 o -8 1 3 3788.35 3580.08 94.64 o -7 1 3 1510.43 1135.51 57.07 o -6 1 3 6844.32 6059.80 168.60 o -5 1 3 126.11 28.00 5.65 o -4 1 3 866.04 991.08 27.26 o -3 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