#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018311.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_2018311_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 96.814 _cell_angle_gamma 90.000 _cell_length_a 8.5036 _cell_length_b 25.2104 _cell_length_c 11.1160 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7477 _cod_data_source_file bm3112IVsup6.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' hua146 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.41 _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 36.32 35.61 6.57 o 2 0 0 453.74 640.23 26.68 o 3 0 0 22183.43 22906.41 394.66 o 4 0 0 1532.80 1360.80 189.91 o 5 0 0 7225.34 6967.55 280.64 o 6 0 0 208.58 179.88 41.89 o 7 0 0 3180.36 3819.50 234.16 o 8 0 0 3003.68 4238.53 302.97 o 9 0 0 964.63 1264.50 238.23 o 1 1 0 66.03 77.23 8.55 o 2 1 0 30159.59 26602.10 603.87 o 3 1 0 416.17 465.33 13.81 o 4 1 0 5591.00 5054.55 77.82 o 5 1 0 1145.52 1271.03 30.45 o 6 1 0 3520.49 3881.19 167.61 o 7 1 0 2825.21 3300.90 201.84 o 8 1 0 690.17 757.32 123.26 o 9 1 0 215.99 254.25 49.96 o 10 1 0 0.79 -10.52 42.37 o 1 2 0 1399.78 1078.01 27.23 o 2 2 0 1082.06 807.03 21.43 o 3 2 0 1284.91 1232.48 41.77 o 4 2 0 161.16 148.45 8.16 o 5 2 0 1646.47 1713.18 45.34 o 6 2 0 949.23 1104.87 35.52 o 7 2 0 1090.58 1091.39 116.88 o 8 2 0 1437.08 1631.75 196.53 o 9 2 0 28.21 -30.51 42.14 o 10 2 0 621.92 649.42 97.61 o 1 3 0 243.06 194.90 15.50 o 2 3 0 1279.36 1013.35 32.89 o 3 3 0 745.61 549.39 36.52 o 4 3 0 15077.74 14612.71 248.09 o 5 3 0 105.56 84.59 12.86 o 6 3 0 3722.49 4124.73 103.38 o 7 3 0 4514.20 5268.24 216.76 o 8 3 0 109.88 125.32 93.36 o 9 3 0 588.22 773.37 173.31 o 10 3 0 433.24 505.32 137.06 o 0 4 0 7331.94 5538.16 148.38 o 1 4 0 1201.33 1041.55 30.12 o 2 4 0 1096.76 992.61 30.44 o 3 4 0 1736.53 1427.13 31.36 o 4 4 0 354.73 327.05 16.32 o 5 4 0 112.74 173.17 10.10 o 6 4 0 930.63 943.42 56.64 o 7 4 0 23.42 29.79 12.79 o 8 4 0 271.20 332.98 57.06 o 9 4 0 655.58 688.01 93.78 o 10 4 0 608.31 729.13 165.54 o 1 5 0 645.42 610.97 30.32 o 2 5 0 7761.62 6802.44 129.80 o 3 5 0 4616.96 4375.05 129.02 o 4 5 0 33.21 36.84 7.16 o 5 5 0 1945.49 1714.01 57.63 o 6 5 0 21.65 35.35 7.95 o 7 5 0 67.36 32.47 12.75 o 8 5 0 1881.43 1950.53 390.46 o 0 6 0 38293.74 32704.22 968.62 o 1 6 0 589.68 530.98 40.50 o 2 6 0 6777.66 6177.41 127.30 o 3 6 0 7400.25 7021.73 299.92 o 4 6 0 240.41 269.93 49.15 o 5 6 0 2234.05 2136.76 45.33 o 6 6 0 2430.64 2662.17 116.96 o 7 6 0 1988.75 2064.95 130.02 o 8 6 0 754.51 660.04 150.56 o 9 6 0 147.45 199.95 56.23 o 1 7 0 112.88 72.09 17.21 o 2 7 0 209.07 231.42 18.13 o 3 7 0 6701.43 5791.88 206.09 o 4 7 0 13213.21 12788.79 450.88 o 5 7 0 5963.21 6064.70 153.90 o 6 7 0 1849.70 1962.34 114.84 o 7 7 0 4390.29 4935.54 194.60 o 8 7 0 1534.90 1797.47 301.40 o 9 7 0 352.37 388.70 93.13 o 0 8 0 87.21 93.96 8.72 o 1 8 0 37791.88 30731.73 451.14 o 2 8 0 72.80 100.18 12.69 o 3 8 0 1887.32 1626.83 83.87 o 4 8 0 3618.43 2887.42 177.40 o 5 8 0 1689.31 1555.15 50.04 o 6 8 0 2049.60 1880.37 204.67 o 7 8 0 2211.15 2213.49 147.16 o 8 8 0 2.28 22.11 11.05 o 9 8 0 360.99 330.62 106.08 o 1 9 0 98.38 53.56 10.08 o 2 9 0 761.60 641.96 45.82 o 3 9 0 5195.46 4338.90 174.87 o 4 9 0 9604.24 9995.81 351.83 o 5 9 0 824.24 690.82 41.31 o 6 9 0 1.12 6.80 6.19 o 7 9 0 368.45 384.65 42.76 o 8 9 0 429.91 397.87 93.95 o 9 9 0 703.45 701.57 158.79 o 0 10 0 709.64 724.79 66.24 o 1 10 0 8562.38 7734.73 212.18 o 2 10 0 3825.82 3406.56 82.98 o 3 10 0 1441.40 1231.63 64.84 o 4 10 0 2551.73 2624.30 85.79 o 5 10 0 0.74 -7.55 7.55 o 6 10 0 10.60 -0.82 11.28 o 7 10 0 185.23 184.69 25.30 o 8 10 0 37.34 15.83 25.98 o 9 10 0 320.32 337.00 70.56 o 1 11 0 5991.89 5681.03 114.27 o 2 11 0 2766.88 2785.26 79.01 o 3 11 0 16835.27 16147.74 325.14 o 4 11 0 3.80 9.11 10.42 o 5 11 0 7909.63 7820.69 290.38 o 6 11 0 2178.84 2329.74 100.53 o 7 11 0 282.63 294.16 41.89 o 8 11 0 3096.66 3314.20 150.54 o 9 11 0 1.16 -58.08 58.08 o 0 12 0 2503.71 2824.80 91.22 o 1 12 0 9357.87 8817.54 170.64 o 2 12 0 26.92 42.93 17.36 o 3 12 0 336.76 229.51 23.76 o 4 12 0 2071.14 2163.44 93.79 o 5 12 0 352.32 382.51 26.29 o 6 12 0 423.57 390.70 28.08 o 7 12 0 1313.77 1250.51 112.86 o 8 12 0 0.04 31.72 38.56 o 9 12 0 6.94 29.13 41.89 o 1 13 0 59.63 81.27 13.92 o 2 13 0 134.77 156.33 14.89 o 3 13 0 4985.25 4806.16 134.52 o 4 13 0 83.17 83.56 10.74 o 5 13 0 299.79 278.79 31.06 o 6 13 0 37.82 21.02 14.40 o 7 13 0 32.19 7.09 19.35 o 8 13 0 1033.17 948.78 162.12 o 9 13 0 2.33 -51.05 51.05 o 0 14 0 1544.66 1941.17 208.77 o 1 14 0 12383.71 12080.63 253.53 o 2 14 0 1799.88 1929.11 105.82 o 3 14 0 1145.00 1258.62 74.84 o 4 14 0 1272.90 1198.68 75.00 o 5 14 0 594.86 510.79 35.58 o 6 14 0 1495.82 1445.22 102.13 o 7 14 0 2132.65 1696.38 155.61 o 8 14 0 40.61 12.40 28.73 o 9 14 0 400.72 288.17 61.50 o 1 15 0 3696.07 3869.17 104.47 o 2 15 0 879.77 1077.39 62.72 o 3 15 0 2598.31 2421.61 106.16 o 4 15 0 253.50 234.78 20.06 o 5 15 0 1999.22 1980.29 196.55 o 6 15 0 181.83 134.27 21.65 o 7 15 0 1089.20 957.91 94.06 o 8 15 0 782.86 571.93 74.31 o 0 16 0 4156.79 4392.65 185.42 o 1 16 0 299.07 285.71 26.36 o 2 16 0 142.07 199.45 34.23 o 3 16 0 17.24 -3.19 13.40 o 4 16 0 1267.17 1232.83 80.50 o 5 16 0 802.63 803.85 62.10 o 6 16 0 24.84 37.32 23.07 o 7 16 0 34.52 13.61 17.93 o 8 16 0 432.57 324.28 62.57 o 1 17 0 3011.50 3358.55 211.29 o 2 17 0 2389.48 2965.61 134.78 o 3 17 0 7249.88 7876.85 196.87 o 4 17 0 149.15 59.31 14.76 o 5 17 0 2625.44 2769.49 190.05 o 6 17 0 990.64 796.44 84.55 o 7 17 0 150.29 98.64 34.87 o 8 17 0 1114.93 941.68 129.32 o 0 18 0 1789.91 1826.18 169.50 o 1 18 0 5573.46 6060.77 163.97 o 2 18 0 2687.81 2726.26 150.08 o 3 18 0 1762.71 1837.38 133.68 o 4 18 0 3465.44 3886.77 174.24 o 5 18 0 11.67 10.98 17.23 o 6 18 0 142.16 71.02 65.37 o 7 18 0 496.77 501.70 57.94 o 8 18 0 507.26 321.36 56.23 o 1 19 0 697.88 777.39 49.47 o 2 19 0 4164.72 4597.10 410.42 o 3 19 0 315.20 397.17 63.11 o 4 19 0 2946.24 3446.71 134.98 o 5 19 0 33.68 28.67 23.47 o 6 19 0 339.66 319.46 30.85 o 7 19 0 336.09 384.58 56.85 o 8 19 0 120.95 59.10 47.35 o 0 20 0 46.81 35.16 39.74 o 1 20 0 7046.28 8049.55 236.83 o 2 20 0 1164.47 1231.84 87.22 o 3 20 0 114.31 104.86 20.56 o 4 20 0 2058.41 2183.43 191.00 o 5 20 0 73.61 73.37 35.16 o 6 20 0 1467.11 1354.73 139.11 o 7 20 0 619.75 528.88 62.61 o 1 21 0 248.73 291.10 35.21 o 2 21 0 826.27 943.30 70.90 o 3 21 0 649.78 807.58 56.14 o 4 21 0 783.24 824.11 69.93 o 5 21 0 516.93 480.87 46.59 o 6 21 0 142.83 113.28 20.62 o 7 21 0 1011.15 738.53 122.67 o 0 22 0 3326.30 3681.43 498.00 o 1 22 0 123.39 133.20 68.80 o 2 22 0 3346.28 4094.15 252.37 o 3 22 0 1596.65 1805.02 134.84 o 4 22 0 26.58 -16.28 35.16 o 5 22 0 359.13 321.99 37.37 o 6 22 0 1289.16 1139.04 126.22 o 7 22 0 169.31 125.17 54.33 o 1 23 0 52.44 101.79 44.40 o 2 23 0 413.40 591.94 71.64 o 3 23 0 223.79 118.54 38.12 o 4 23 0 1698.15 1725.55 185.63 o 5 23 0 20.55 1.90 16.32 o 6 23 0 256.57 173.57 53.60 o 7 23 0 2.52 -4.35 37.83 o 0 24 0 1706.27 1409.70 383.43 o 1 24 0 74.87 62.90 44.90 o 2 24 0 40.87 58.87 22.89 o 3 24 0 1218.98 1153.34 124.63 o 4 24 0 49.52 35.89 23.49 o 5 24 0 45.37 70.03 20.95 o 6 24 0 12.28 70.34 27.08 o 7 24 0 39.48 73.17 31.89 o 1 25 0 447.45 446.55 61.89 o 2 25 0 2145.94 2387.65 223.95 o 3 25 0 72.48 76.59 24.71 o 4 25 0 2576.46 3760.09 553.40 o 5 25 0 38.33 28.19 19.54 o 6 25 0 462.05 309.91 47.24 o 7 25 0 854.44 680.54 159.02 o 0 26 0 861.27 855.36 132.39 o 1 26 0 55.13 60.03 22.67 o 2 26 0 537.94 607.26 55.58 o 3 26 0 104.80 118.05 23.60 o 4 26 0 13.19 23.13 37.04 o 5 26 0 162.14 160.05 37.18 o 6 26 0 705.71 628.21 117.07 o 1 27 0 71.68 73.56 31.37 o 2 27 0 339.21 298.02 45.21 o 3 27 0 166.72 173.31 37.72 o 4 27 0 357.43 285.59 44.60 o 5 27 0 24.35 11.93 19.60 o 0 28 0 5676.99 7568.85 330.08 o 1 28 0 49.07 60.15 51.02 o 2 28 0 823.97 984.61 102.78 o 3 28 0 325.17 340.86 39.52 o 4 28 0 0.25 -5.58 26.91 o 5 28 0 704.56 523.47 123.61 o 1 29 0 7.37 16.36 27.95 o 2 29 0 802.11 817.59 98.91 o 3 29 0 21.39 10.65 32.04 o 4 29 0 482.61 450.24 126.99 o 5 29 0 36.74 39.60 40.28 o 0 30 0 63.27 72.03 41.83 o 1 30 0 578.35 661.56 118.65 o 2 30 0 8.88 -11.96 53.36 o 3 30 0 3.23 73.55 40.64 o 4 30 0 36.83 70.09 39.08 o -10 1 1 0.06 44.30 59.65 o -9 1 1 3768.43 5423.24 157.50 o -8 1 1 1236.21 1428.81 196.17 o -7 1 1 976.62 1138.22 159.30 o -6 1 1 13.26 15.18 5.30 o -5 1 1 1379.32 1280.86 34.59 o -4 1 1 2983.89 2896.83 45.10 o -3 1 1 11820.48 10559.99 133.86 o -2 1 1 4027.96 4273.77 78.41 o -1 1 1 23631.03 21922.10 529.79 o 1 1 1 1.50 -1.93 4.03 o 3 1 1 169.51 141.91 6.75 o 4 1 1 6736.30 6405.33 128.35 o 5 1 1 71.68 121.50 9.68 o 6 1 1 726.39 909.00 85.50 o 7 1 1 2198.12 2723.26 171.28 o 8 1 1 1715.63 1843.20 212.93 o 9 1 1 168.94 194.95 48.01 o -10 2 1 44.26 77.75 56.37 o -9 2 1 647.90 824.19 126.76 o -8 2 1 12.93 -6.48 26.09 o -7 2 1 5171.03 5814.98 168.51 o -6 2 1 21.73 27.33 6.40 o -5 2 1 7533.56 7595.92 142.26 o -4 2 1 9593.50 9120.82 124.19 o -3 2 1 2785.16 2801.41 54.62 o -2 2 1 38014.60 35457.85 855.07 o -1 2 1 5637.98 4990.35 147.47 o 0 2 1 7894.41 7194.34 255.06 o 1 2 1 18480.96 16033.36 447.43 o 2 2 1 12770.70 11773.22 211.72 o 3 2 1 958.98 926.56 47.88 o 4 2 1 8001.49 7600.29 147.43 o 5 2 1 1.32 -3.36 10.75 o 6 2 1 13564.20 14107.70 553.04 o 7 2 1 3404.48 3598.13 379.61 o 8 2 1 2181.76 2449.65 306.11 o 9 2 1 580.74 614.85 85.36 o -10 3 1 359.77 349.86 315.55 o -9 3 1 120.45 60.12 39.49 o -8 3 1 361.37 365.77 69.04 o -7 3 1 120.36 142.62 18.42 o -6 3 1 279.07 307.01 25.01 o -5 3 1 132.11 147.07 9.08 o -4 3 1 944.64 823.86 20.23 o -3 3 1 2143.29 2235.20 45.16 o -2 3 1 7393.94 6630.79 92.98 o -1 3 1 5761.73 5664.57 93.75 o 0 3 1 12671.46 11782.67 237.41 o 1 3 1 2163.17 2139.54 53.02 o 2 3 1 2959.00 2397.50 55.29 o 3 3 1 4609.73 4417.32 63.08 o 4 3 1 96.23 95.92 8.16 o 5 3 1 589.56 532.07 30.56 o 6 3 1 5.87 1.89 5.62 o 7 3 1 1131.32 1320.85 166.39 o 8 3 1 7.23 28.84 34.01 o 9 3 1 270.75 302.14 62.12 o -10 4 1 6.49 47.54 43.74 o -9 4 1 483.44 556.19 113.01 o -8 4 1 1605.98 1739.90 242.76 o -7 4 1 4644.33 5315.02 242.82 o -6 4 1 2448.83 2521.60 99.40 o -5 4 1 6739.10 6891.10 160.50 o -4 4 1 753.78 1048.58 26.95 o -3 4 1 3346.28 3392.74 62.83 o -2 4 1 3374.02 3261.78 77.32 o -1 4 1 1867.16 1590.56 37.00 o 0 4 1 4732.50 4284.46 90.73 o 1 4 1 2877.76 2659.15 63.99 o 2 4 1 872.88 795.47 22.62 o 3 4 1 670.01 801.41 51.95 o 4 4 1 4906.99 5051.79 114.91 o 5 4 1 2753.98 2542.66 71.41 o 6 4 1 3544.19 3823.57 110.96 o 7 4 1 232.90 238.98 41.04 o 8 4 1 228.87 267.69 41.36 o 9 4 1 60.57 93.54 32.43 o -10 5 1 7.01 110.61 58.26 o -9 5 1 1865.51 1885.89 357.63 o -8 5 1 669.90 679.98 58.35 o -7 5 1 1053.60 1087.10 113.31 o -6 5 1 666.10 721.83 53.24 o -5 5 1 1085.73 1063.44 34.17 o -4 5 1 1634.23 1497.01 26.82 o -3 5 1 9075.24 8678.13 138.45 o -2 5 1 772.10 739.41 29.84 o -1 5 1 8534.24 7565.29 112.87 o 0 5 1 2247.72 1893.80 49.19 o 1 5 1 7054.87 6299.53 132.16 o 2 5 1 16928.73 16243.79 252.04 o 3 5 1 1764.50 1526.46 34.78 o 4 5 1 6129.80 6091.99 96.03 o 5 5 1 170.57 177.96 10.46 o 6 5 1 3.30 9.15 6.12 o 7 5 1 15.30 14.29 18.47 o 8 5 1 1291.18 1219.94 136.80 o -10 6 1 15.51 -8.23 72.04 o -9 6 1 46.69 59.37 42.73 o -8 6 1 1914.51 1860.84 80.77 o -7 6 1 66.63 88.92 15.19 o -6 6 1 2896.73 2854.58 138.56 o -5 6 1 3660.36 3704.60 69.43 o -4 6 1 8817.71 8916.03 148.09 o -3 6 1 15380.30 14079.12 280.82 o -2 6 1 442.20 386.86 25.27 o -1 6 1 13852.88 12621.07 184.77 o 0 6 1 1261.91 1173.35 35.46 o 1 6 1 112.34 104.47 7.56 o 2 6 1 264.65 309.35 20.93 o 3 6 1 307.94 257.52 15.71 o 4 6 1 1200.89 1330.79 30.33 o 5 6 1 5597.15 5676.84 130.92 o 6 6 1 1276.28 1217.58 46.78 o 7 6 1 1444.03 1624.79 128.24 o -10 7 1 1001.01 1062.98 298.81 o -8 7 1 917.72 772.48 107.48 o -7 7 1 51.05 52.95 15.27 o -6 7 1 75.36 84.01 14.66 o -5 7 1 1798.67 1626.33 54.20 o -4 7 1 1841.83 1701.63 43.26 o -3 7 1 11564.64 11507.35 207.44 o -2 7 1 6620.34 6387.37 103.79 o -1 7 1 408.28 503.88 31.55 o 0 7 1 5747.37 5863.32 96.59 o 1 7 1 9044.25 7931.47 122.82 o 2 7 1 3112.09 2951.88 64.18 o 3 7 1 7951.91 6610.36 115.57 o 4 7 1 4831.59 5304.28 117.34 o 5 7 1 1342.09 1399.56 37.64 o 6 7 1 494.59 471.05 40.50 o 7 7 1 1634.07 1707.85 125.42 o 9 7 1 1184.85 1171.56 318.60 o -9 8 1 476.75 295.20 81.66 o -8 8 1 6.29 11.06 11.34 o -7 8 1 2220.95 2354.92 148.18 o -6 8 1 521.73 458.22 30.23 o -5 8 1 7530.09 7810.06 121.67 o -4 8 1 2589.23 2543.46 63.74 o -3 8 1 1285.36 1335.03 55.29 o -2 8 1 9544.97 10108.40 161.87 o -1 8 1 323.78 262.96 15.46 o 0 8 1 683.83 744.05 53.04 o 1 8 1 261.49 236.62 16.14 o 2 8 1 1313.39 1329.23 31.59 o 3 8 1 650.59 726.84 41.45 o 4 8 1 5324.73 4979.90 100.57 o 5 8 1 316.02 353.72 17.60 o 6 8 1 4579.05 4986.75 201.93 o 7 8 1 196.49 232.43 25.40 o 8 8 1 951.84 1091.10 193.84 o 9 8 1 680.94 664.94 162.21 o -9 9 1 277.85 214.37 70.84 o -8 9 1 2060.57 2044.24 168.93 o -7 9 1 215.53 200.13 24.11 o -6 9 1 11.78 6.56 6.02 o -5 9 1 62.15 49.46 7.86 o -4 9 1 5499.26 5544.41 118.09 o -3 9 1 957.18 1125.42 31.92 o -2 9 1 14792.65 14099.71 295.82 o -1 9 1 10973.71 10149.38 158.21 o 0 9 1 4844.44 4233.22 96.94 o 1 9 1 25483.56 21782.87 408.94 o 2 9 1 3722.48 3298.38 68.20 o 3 9 1 26346.45 25019.41 723.75 o 4 9 1 126.83 113.96 7.25 o 5 9 1 678.88 689.54 61.79 o 6 9 1 745.73 621.04 62.96 o 7 9 1 103.07 146.26 21.46 o 8 9 1 129.79 344.40 55.12 o 9 9 1 881.78 1012.77 228.71 o -9 10 1 5.49 -57.71 57.71 o -8 10 1 1455.32 1228.80 131.97 o -7 10 1 290.51 232.18 30.74 o -6 10 1 7607.07 8209.74 173.91 o -5 10 1 128.84 202.27 28.00 o -4 10 1 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