#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018312.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_2018312_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 101.860 _cell_angle_gamma 90.000 _cell_length_a 13.0356 _cell_length_b 5.4650 _cell_length_c 16.2738 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7436 _cod_data_source_file bm3112Iasup2.hkl _cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' hua121 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.95 _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 13519.33 14256.60 705.08 o 2 0 0 614.53 579.08 23.00 o 3 0 0 2552.31 2629.84 94.51 o 4 0 0 3028.69 2884.54 104.26 o 5 0 0 15520.79 15688.98 551.99 o 6 0 0 8067.64 8313.76 198.79 o 7 0 0 4820.75 5013.52 123.30 o 8 0 0 408.39 437.52 36.24 o 9 0 0 167.00 164.59 10.73 o 10 0 0 4905.34 4771.71 234.80 o 11 0 0 2129.88 2250.29 112.77 o 12 0 0 2531.42 2601.76 172.57 o 13 0 0 839.48 783.00 116.72 o 14 0 0 60.25 51.96 16.03 o 15 0 0 358.75 335.28 66.09 o 1 1 0 253.04 222.95 6.11 o 2 1 0 2492.92 2332.81 47.93 o 3 1 0 5806.47 5627.51 114.77 o 4 1 0 4945.64 4739.74 106.98 o 5 1 0 839.26 803.40 17.42 o 6 1 0 1206.84 1229.86 27.12 o 7 1 0 3107.77 3257.71 67.61 o 8 1 0 3374.52 3467.42 97.97 o 9 1 0 2920.47 3067.69 82.71 o 10 1 0 31.99 22.37 24.80 o 11 1 0 161.36 147.56 19.61 o 12 1 0 155.91 147.66 23.28 o 13 1 0 275.86 246.16 22.42 o 14 1 0 350.93 367.84 39.90 o 15 1 0 419.35 418.85 104.75 o 0 2 0 3557.91 3478.86 99.98 o 1 2 0 354.64 327.79 7.89 o 2 2 0 8.28 8.82 1.24 o 3 2 0 1099.82 1220.47 23.49 o 4 2 0 1297.11 1388.58 25.58 o 5 2 0 380.02 395.36 11.30 o 6 2 0 491.38 518.89 14.49 o 7 2 0 157.36 161.71 9.34 o 8 2 0 42.28 38.84 3.90 o 9 2 0 103.21 117.50 11.14 o 10 2 0 39.31 36.71 12.02 o 11 2 0 5.91 -9.15 16.84 o 12 2 0 23.11 4.97 13.53 o 13 2 0 43.15 34.25 8.16 o 14 2 0 109.39 69.06 12.69 o 1 3 0 416.48 361.05 9.71 o 2 3 0 1719.60 1680.63 33.74 o 3 3 0 5884.78 6071.47 108.61 o 4 3 0 2534.86 2622.94 65.88 o 5 3 0 304.65 304.20 9.88 o 6 3 0 29.75 35.36 4.19 o 7 3 0 1001.94 994.01 27.47 o 8 3 0 2256.62 2286.60 76.22 o 9 3 0 2006.14 2161.85 57.53 o 10 3 0 2446.12 2743.17 99.53 o 11 3 0 256.44 226.02 27.29 o 12 3 0 66.33 59.97 10.86 o 13 3 0 785.53 692.15 83.67 o 14 3 0 502.13 326.42 106.64 o 0 4 0 3555.22 3432.25 81.83 o 1 4 0 4804.06 4915.73 82.23 o 2 4 0 788.60 741.47 20.58 o 3 4 0 22.20 28.65 1.55 o 4 4 0 1364.62 1395.44 40.03 o 5 4 0 1968.54 2026.38 68.71 o 6 4 0 2841.49 2947.41 112.97 o 7 4 0 997.96 1112.02 38.63 o 8 4 0 427.88 459.52 24.38 o 9 4 0 633.78 646.83 42.28 o 10 4 0 370.45 312.37 45.08 o 11 4 0 971.48 1074.02 127.02 o 12 4 0 1424.08 1602.29 174.72 o 13 4 0 329.19 227.65 71.84 o 1 5 0 757.58 760.62 24.17 o 2 5 0 436.14 446.27 17.79 o 3 5 0 2257.29 2463.25 129.10 o 4 5 0 1390.64 1500.17 62.79 o 5 5 0 113.74 94.85 14.88 o 6 5 0 13.44 13.65 3.94 o 7 5 0 170.17 142.63 29.66 o 8 5 0 967.12 916.29 92.43 o 9 5 0 2032.75 2255.30 313.24 o 10 5 0 338.59 302.70 90.58 o 11 5 0 0.89 -6.37 18.38 o 0 6 0 47.20 32.46 10.82 o 1 6 0 121.04 108.11 21.68 o 2 6 0 6.50 13.63 8.68 o 3 6 0 1.53 3.43 10.54 o 4 6 0 15.60 12.13 3.45 o 5 6 0 241.40 223.37 34.89 o 6 6 0 78.93 61.17 25.19 o 7 6 0 2.01 -5.47 6.85 o 8 6 0 1.20 0.12 4.68 o 9 6 0 1.62 -9.96 23.97 o 2 7 0 274.01 177.26 51.50 o 3 7 0 171.75 107.47 33.21 o 4 7 0 287.84 165.51 58.22 o -15 1 1 260.22 199.85 24.51 o -14 1 1 622.33 595.35 49.59 o -13 1 1 1061.24 1123.71 59.52 o -12 1 1 158.01 156.67 20.22 o -11 1 1 767.57 768.10 86.89 o -10 1 1 187.08 210.96 25.09 o -9 1 1 2031.18 2027.47 54.08 o -8 1 1 1825.06 1758.39 52.09 o -7 1 1 221.35 174.69 10.26 o -6 1 1 1638.41 1626.00 34.23 o -5 1 1 170.69 172.33 13.19 o -4 1 1 2916.03 2849.83 59.36 o -3 1 1 4824.41 4558.74 102.21 o -2 1 1 143.03 123.77 5.30 o -1 1 1 21321.22 21035.73 600.16 o 0 1 1 3377.09 3238.53 65.60 o 1 1 1 40.19 42.25 3.33 o 2 1 1 3501.26 3263.65 66.61 o 3 1 1 1668.43 1569.92 33.65 o 4 1 1 4702.98 4580.09 103.73 o 5 1 1 1587.76 1465.34 31.28 o 6 1 1 277.03 284.66 11.05 o 7 1 1 255.07 221.21 11.57 o 8 1 1 1889.16 1894.66 52.87 o 9 1 1 2669.12 2656.21 89.22 o 10 1 1 334.00 343.38 24.68 o 11 1 1 65.92 74.46 12.48 o 12 1 1 76.65 74.04 15.68 o 13 1 1 139.82 150.87 28.33 o 14 1 1 346.45 337.33 46.07 o 15 1 1 334.66 240.02 39.23 o -15 2 1 475.61 478.65 137.27 o -14 2 1 102.36 97.97 18.59 o -13 2 1 316.16 318.45 31.20 o -12 2 1 2214.19 2312.67 147.21 o -11 2 1 1508.87 1565.83 62.90 o -10 2 1 2937.92 2970.32 117.51 o -9 2 1 2377.19 2428.44 89.79 o -8 2 1 161.02 153.45 7.77 o -7 2 1 798.89 755.73 26.84 o -6 2 1 5626.58 5555.47 101.29 o -5 2 1 8821.25 8857.20 137.44 o -4 2 1 11089.48 11277.00 173.44 o -3 2 1 2049.12 2091.81 35.54 o -2 2 1 2.63 1.92 0.64 o -1 2 1 6087.48 6024.56 122.03 o 0 2 1 9878.93 9685.65 214.43 o 1 2 1 6307.96 6145.86 124.49 o 2 2 1 4210.53 4168.25 69.66 o 3 2 1 400.83 414.14 8.94 o 4 2 1 2304.59 2315.60 44.18 o 5 2 1 4859.32 4802.43 94.54 o 6 2 1 6835.30 7026.34 127.96 o 7 2 1 3496.53 3523.55 84.81 o 8 2 1 2633.16 2691.82 55.78 o 9 2 1 51.29 59.71 18.60 o 10 2 1 21.84 17.65 9.83 o 11 2 1 1825.35 1971.37 106.85 o 12 2 1 2784.08 2973.21 167.60 o 13 2 1 652.19 779.20 67.05 o 14 2 1 119.60 130.81 24.04 o -14 3 1 321.81 199.64 46.26 o -13 3 1 1100.73 1027.69 121.84 o -12 3 1 300.39 328.41 29.59 o -11 3 1 9.32 9.58 2.99 o -10 3 1 340.70 349.76 25.29 o -9 3 1 888.49 899.21 32.41 o -8 3 1 1061.79 1162.36 40.90 o -7 3 1 2184.83 2212.77 50.31 o -6 3 1 331.70 302.46 16.25 o -5 3 1 350.10 361.60 11.80 o -4 3 1 2164.13 2128.09 59.03 o -3 3 1 2717.61 2613.06 47.54 o -2 3 1 1596.04 1494.77 28.23 o -1 3 1 2638.50 2593.27 43.86 o 0 3 1 201.13 188.19 5.51 o 1 3 1 120.51 109.43 6.04 o 2 3 1 989.05 906.27 18.73 o 3 3 1 8361.34 8942.05 159.36 o 4 3 1 1542.99 1508.38 42.44 o 5 3 1 882.12 903.69 24.64 o 6 3 1 0.21 3.44 1.87 o 7 3 1 249.83 292.32 27.79 o 8 3 1 4056.79 4479.09 171.02 o 9 3 1 1958.09 2064.64 74.99 o 10 3 1 204.37 230.10 39.52 o 11 3 1 6.09 -1.94 9.17 o 12 3 1 3.49 5.53 3.94 o 13 3 1 373.12 269.81 42.79 o -13 4 1 7.72 -8.96 8.96 o -12 4 1 84.11 51.43 20.62 o -11 4 1 2.55 10.52 10.63 o -10 4 1 242.36 224.95 40.32 o -9 4 1 18.09 20.80 10.35 o -8 4 1 148.18 123.11 19.71 o -7 4 1 84.15 74.45 13.23 o -6 4 1 240.55 188.21 18.42 o -5 4 1 48.77 42.41 10.14 o -4 4 1 13.74 9.38 6.09 o -3 4 1 1.67 1.53 1.31 o -2 4 1 391.30 385.92 13.32 o -1 4 1 516.51 496.77 10.14 o 0 4 1 1503.32 1500.73 26.99 o 1 4 1 625.45 631.10 13.94 o 2 4 1 15.91 11.15 2.14 o 3 4 1 18.47 24.51 2.78 o 4 4 1 114.55 107.26 8.79 o 5 4 1 60.07 68.60 7.32 o 6 4 1 12.55 13.84 2.22 o 7 4 1 2.54 -2.13 7.85 o 8 4 1 625.17 572.91 24.60 o 9 4 1 112.70 86.35 11.80 o 10 4 1 118.47 100.52 19.65 o 11 4 1 168.34 153.33 37.13 o 12 4 1 86.29 83.37 16.55 o -12 5 1 711.40 789.84 316.53 o -11 5 1 15.42 12.10 8.86 o -10 5 1 8.90 19.64 9.23 o -9 5 1 1085.45 986.65 164.00 o -8 5 1 661.19 669.33 60.22 o -7 5 1 277.30 280.74 36.21 o -6 5 1 7.70 -7.65 7.65 o -5 5 1 5.85 1.94 14.18 o -4 5 1 273.62 285.81 49.15 o -3 5 1 285.85 264.65 28.99 o -2 5 1 4095.69 4439.50 113.13 o -1 5 1 1157.52 1155.74 31.19 o 0 5 1 442.49 435.59 14.36 o 1 5 1 115.21 103.22 13.40 o 2 5 1 320.63 302.30 27.64 o 3 5 1 896.22 848.52 50.19 o 4 5 1 1076.06 1077.92 45.17 o 5 5 1 319.63 307.54 40.37 o 6 5 1 25.08 29.57 6.43 o 7 5 1 7.18 12.41 6.53 o 8 5 1 306.58 310.53 31.90 o 9 5 1 511.35 470.26 74.18 o 10 5 1 320.58 253.29 81.65 o 11 5 1 94.63 76.31 19.18 o -9 6 1 254.90 134.32 31.33 o -8 6 1 4.01 1.06 9.05 o -7 6 1 191.33 124.34 24.19 o -6 6 1 970.60 1059.27 114.97 o -5 6 1 2157.30 2395.38 360.25 o -4 6 1 1125.57 1150.49 113.67 o -3 6 1 50.33 36.72 14.46 o -2 6 1 297.72 291.75 31.17 o -1 6 1 1265.39 1311.02 112.28 o 0 6 1 2217.94 2329.97 194.80 o 1 6 1 185.91 205.78 32.79 o 2 6 1 314.04 303.25 46.00 o 3 6 1 114.12 96.65 22.69 o 4 6 1 395.50 280.53 44.87 o 5 6 1 1818.35 1930.29 208.04 o 6 6 1 972.85 1121.41 121.08 o 7 6 1 758.98 840.79 238.25 o 8 6 1 99.65 62.75 12.63 o 9 6 1 0.15 16.89 12.79 o -5 7 1 0.38 9.89 10.63 o -4 7 1 406.81 201.16 64.75 o -3 7 1 868.35 935.68 374.79 o -2 7 1 881.02 1078.10 431.54 o -1 7 1 521.74 314.26 147.61 o 0 7 1 71.25 73.70 17.35 o 2 7 1 943.52 1054.80 422.03 o 3 7 1 1009.90 861.08 352.79 o 4 7 1 980.61 1152.25 461.05 o 5 7 1 246.63 72.77 34.89 o -15 0 2 695.40 823.36 87.32 o -14 0 2 1210.44 897.33 150.71 o -13 0 2 50.20 38.38 13.62 o -12 0 2 37.70 15.61 17.26 o -11 0 2 2471.39 2865.83 140.77 o -10 0 2 7623.83 7709.11 298.42 o -9 0 2 2139.15 2192.37 99.29 o -8 0 2 8.82 1.05 6.81 o -7 0 2 2558.93 2535.15 79.60 o -6 0 2 4380.02 4203.40 124.50 o -5 0 2 7210.01 6889.55 244.16 o -4 0 2 13258.42 13018.33 456.54 o -3 0 2 629.52 544.08 20.35 o -2 0 2 2165.60 2143.98 75.53 o -1 0 2 569.58 495.63 14.42 o 1 0 2 2542.94 2486.99 62.58 o 2 0 2 26727.59 26189.95 840.34 o 3 0 2 1782.99 1695.58 44.52 o 4 0 2 454.22 441.58 23.80 o 5 0 2 566.62 431.38 41.71 o 6 0 2 53.91 119.06 16.15 o 7 0 2 6042.26 5981.40 157.50 o 8 0 2 5408.29 5537.49 186.18 o 9 0 2 979.81 1120.39 92.47 o 10 0 2 582.73 524.61 41.40 o 11 0 2 2503.40 2608.28 105.25 o 12 0 2 3195.17 3562.39 152.17 o 13 0 2 1214.01 1292.03 147.31 o 14 0 2 212.53 260.48 36.14 o -15 1 2 126.56 140.80 26.97 o -14 1 2 704.19 668.39 59.54 o -13 1 2 1929.53 2147.26 108.06 o -12 1 2 273.75 261.33 36.67 o -11 1 2 169.18 184.80 17.00 o -10 1 2 220.49 200.71 19.57 o -9 1 2 1029.34 1027.88 46.71 o -8 1 2 176.75 129.80 9.10 o -7 1 2 2866.26 2814.16 59.10 o -6 1 2 2325.80 2296.64 45.22 o -5 1 2 176.34 174.45 7.82 o -4 1 2 6281.06 6308.99 141.09 o -3 1 2 442.01 407.28 9.61 o -2 1 2 2879.70 2689.06 60.17 o -1 1 2 60.01 72.65 2.00 o 0 1 2 17.30 18.01 1.34 o 1 1 2 87.27 83.61 2.67 o 2 1 2 2099.00 1966.87 40.65 o 3 1 2 4771.64 4497.34 130.76 o 4 1 2 5600.63 5554.77 94.05 o 5 1 2 4709.06 4603.74 79.11 o 6 1 2 3.74 8.41 4.36 o 7 1 2 113.89 124.14 9.32 o 8 1 2 3430.40 3644.92 95.77 o 9 1 2 1460.83 1618.88 49.16 o 10 1 2 586.02 664.97 36.37 o 11 1 2 1036.54 1029.96 42.73 o 12 1 2 71.67 43.93 9.35 o 13 1 2 127.19 117.01 16.55 o 14 1 2 425.05 430.62 36.89 o -15 2 2 7.87 5.82 6.13 o -14 2 2 129.66 103.13 19.36 o -13 2 2 2.86 -6.55 6.55 o -12 2 2 17.15 1.85 15.69 o -11 2 2 700.12 723.28 32.08 o -10 2 2 370.95 363.11 25.46 o -9 2 2 1.83 -7.08 7.08 o -8 2 2 148.48 167.63 9.42 o -7 2 2 20.47 24.68 3.96 o -6 2 2 52.06 63.96 3.97 o -5 2 2 22.01 17.10 2.74 o -4 2 2 563.87 578.99 11.76 o -3 2 2 36.93 48.28 3.92 o -2 2 2 491.78 456.72 7.87 o -1 2 2 732.25 744.88 17.13 o 0 2 2 102.36 86.74 4.19 o 1 2 2 124.73 134.74 8.18 o 2 2 2 3991.78 4200.40 65.22 o 3 2 2 243.35 247.19 5.62 o 4 2 2 13.44 16.29 1.34 o 5 2 2 26.59 29.25 3.49 o 6 2 2 90.92 74.97 6.72 o 7 2 2 47.46 42.65 3.84 o 8 2 2 257.45 232.20 19.67 o 9 2 2 1257.27 1226.18 74.52 o 10 2 2 48.78 50.44 9.09 o 11 2 2 111.27 99.50 17.70 o 12 2 2 59.09 49.87 11.31 o 13 2 2 16.74 6.91 11.01 o 14 2 2 35.87 28.21 21.37 o -14 3 2 288.21 205.09 40.82 o -13 3 2 543.72 430.81 57.44 o -12 3 2 322.83 252.83 26.82 o -11 3 2 125.35 104.30 12.02 o -10 3 2 28.93 32.55 4.64 o -9 3 2 199.10 226.36 15.42 o -8 3 2 1651.97 1710.31 48.08 o -7 3 2 1678.76 1703.56 38.92 o -6 3 2 854.86 848.04 16.50 o -5 3 2 621.83 652.33 19.46 o -4 3 2 150.41 166.69 10.77 o -3 3 2 1480.77 1421.67 27.21 o -2 3 2 1687.27 1619.02 27.72 o -1 3 2 3331.65 3134.39 52.86 o 0 3 2 498.17 441.13 9.86 o 1 3 2 11.31 11.81 1.00 o 2 3 2 1977.85 2053.57 37.92 o 3 3 2 4756.91 4933.49 123.10 o 4 3 2 2088.75 1997.99 46.98 o 5 3 2 876.39 864.82 18.89 o 6 3 2 294.83 319.00 18.18 o 7 3 2 564.09 569.83 25.95 o 8 3 2 370.78 357.42 35.66 o 9 3 2 53.23 53.45 13.61 o 10 3 2 389.32 360.89 42.13 o 11 3 2 326.83 277.61 36.83 o 12 3 2 110.48 91.81 19.17 o 13 3 2 82.13 57.38 21.70 o -13 4 2 15.70 -6.53 8.58 o -12 4 2 73.20 80.75 29.27 o -11 4 2 352.31 390.99 41.67 o -10 4 2 2245.86 2348.11 168.96 o -9 4 2 1220.98 1397.74 98.10 o -8 4 2 66.70 76.77 12.76 o -7 4 2 162.67 152.66 28.16 o -6 4 2 2236.06 2324.24 80.92 o -5 4 2 5643.71 6215.60 203.43 o -4 4 2 3425.40 3500.98 109.25 o -3 4 2 1595.94 1597.11 32.56 o -2 4 2 55.03 54.41 2.73 o 1 4 2 3316.98 3317.16 78.02 o 2 4 2 1993.44 2000.16 47.60 o 3 4 2 724.82 740.06 23.93 o 4 4 2 13.48 14.71 2.32 o 5 4 2 1574.28 1578.51 62.14 o 6 4 2 1968.92 2146.35 87.66 o 7 4 2 2448.24 2703.68 173.75 o 8 4 2 1351.75 1575.68 103.54 o 9 4 2 43.16 47.23 7.74 o 10 4 2 405.46 460.98 38.02 o 11 4 2 1262.81 1351.28 135.11 o 12 4 2 835.54 727.84 219.62 o -12 5 2 326.34 181.37 67.55 o -11 5 2 521.01 456.54 134.76 o -10 5 2 20.35 12.70 6.00 o -9 5 2 668.77 634.36 77.58 o -8 5 2 772.92 837.88 81.65 o -7 5 2 1886.89 2107.50 142.27 o -6 5 2 1305.66 1331.05 102.91 o -5 5 2 222.63 185.36 37.96 o -4 5 2 340.66 297.79 32.67 o -3 5 2 474.15 458.89 37.20 o -2 5 2 2461.41 2508.74 102.26 o -1 5 2 6823.52 7179.53 332.66 o 0 5 2 873.04 939.48 32.82 o 1 5 2 85.23 76.24 8.67 o 2 5 2 710.47 742.99 34.78 o 3 5 2 2563.34 2690.59 88.92 o 4 5 2 2373.41 2590.29 105.50 o 5 5 2 954.69 1068.56 73.82 o 6 5 2 109.66 115.93 18.94 o 7 5 2 33.79 24.69 7.14 o 8 5 2 815.47 682.92 87.01 o 9 5 2 703.88 780.25 85.77 o 10 5 2 430.87 297.03 102.69 o 11 5 2 295.74 212.91 67.55 o -8 6 2 66.86 43.99 9.59 o -7 6 2 31.40 11.82 8.68 o -6 6 2 0.84 1.31 6.16 o -5 6 2 179.34 124.70 47.12 o -4 6 2 538.17 417.94 60.61 o -3 6 2 94.33 84.89 19.26 o -2 6 2 32.33 27.74 5.68 o -1 6 2 214.85 171.70 37.09 o 0 6 2 2.18 5.04 2.40 o 1 6 2 90.71 60.11 13.54 o 2 6 2 474.44 509.50 108.98 o 3 6 2 4.86 5.32 2.95 o 4 6 2 10.29 7.77 15.39 o 5 6 2 239.50 160.50 38.14 o 6 6 2 99.11 70.21 14.35 o 7 6 2 202.88 136.83 28.34 o 8 6 2 46.04 45.14 21.18 o 9 6 2 12.92 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