#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216055.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_2216055_Fobs loop_ _publ_author_name 'Wang, Pin-Liang' 'Kang, Si-Shun' 'Li, Hai-Ling' 'Zeng, Hai-Su' 'Wang, Hai-Bo' _publ_section_title ; 2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4-thiadiazole ; _journal_coeditor_code LW2036 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4236 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.550 _cell_angle_gamma 90.000 _cell_length_a 35.9390 _cell_length_b 5.6540 _cell_length_c 13.7140 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file lw2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.23 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 3557.17 3664.64 96.67 o 4 0 0 8808.72 9705.74 216.54 o 6 0 0 8410.82 9390.47 254.15 o 8 0 0 8083.50 10159.35 72.29 o 10 0 0 530.87 529.55 19.23 o 12 0 0 2831.27 2970.27 47.56 o 14 0 0 5491.65 6341.36 75.36 o 16 0 0 11694.60 13168.86 114.50 o 18 0 0 5582.02 5801.30 83.72 o 20 0 0 633.86 652.82 39.28 o 22 0 0 3676.47 3665.86 75.61 o 24 0 0 502.62 557.21 41.41 o 26 0 0 3.76 19.95 19.95 o 28 0 0 713.53 772.30 43.88 o 30 0 0 457.39 408.31 38.72 o 32 0 0 1153.74 1170.27 63.75 o 34 0 0 1583.70 1799.12 74.56 o 36 0 0 637.61 639.96 61.38 o 38 0 0 1242.21 1422.07 73.35 o 40 0 0 887.75 1280.06 73.51 o 42 0 0 36.03 5.04 35.23 o 44 0 0 1.23 29.27 29.27 o 1 1 0 26686.98 26673.77 411.86 o 3 1 0 2817.32 3015.72 32.00 o 5 1 0 196.79 192.37 10.12 o 7 1 0 8086.42 10003.13 73.68 o 9 1 0 90019.82 83127.83 961.00 o 11 1 0 37.11 32.94 11.08 o 13 1 0 4544.72 5603.84 70.09 o 15 1 0 1151.35 1166.61 35.98 o 17 1 0 1461.65 1238.24 38.32 o 19 1 0 817.86 683.08 11.70 o 21 1 0 2669.91 2624.85 15.29 o 23 1 0 190.87 138.53 31.37 o 25 1 0 274.79 292.45 30.49 o 27 1 0 1870.96 1911.28 66.38 o 29 1 0 58.51 7.43 32.23 o 31 1 0 145.55 172.90 29.00 o 33 1 0 0.28 10.55 22.73 o 35 1 0 266.51 388.21 40.50 o 37 1 0 764.20 931.13 60.20 o 39 1 0 3.24 34.90 34.90 o 41 1 0 725.31 764.93 56.64 o 43 1 0 42.69 28.40 33.49 o 0 2 0 2840.17 3813.81 53.03 o 2 2 0 9178.35 9786.87 82.15 o 4 2 0 320.69 327.66 15.92 o 6 2 0 10666.65 10434.88 83.36 o 8 2 0 11869.67 11480.28 93.62 o 10 2 0 12595.23 13786.50 109.40 o 12 2 0 483.11 545.88 27.02 o 14 2 0 1145.28 1325.09 40.61 o 16 2 0 5041.48 5439.92 85.25 o 18 2 0 10026.01 10874.56 121.81 o 20 2 0 1210.42 1477.17 51.45 o 22 2 0 593.42 640.52 36.75 o 24 2 0 371.03 506.04 37.09 o 26 2 0 18.08 40.15 18.81 o 28 2 0 425.95 572.14 42.53 o 30 2 0 34.94 10.55 28.61 o 32 2 0 1099.82 1380.53 67.01 o 34 2 0 272.48 281.88 34.56 o 36 2 0 129.27 73.83 34.54 o 38 2 0 13.87 12.77 24.02 o 40 2 0 554.37 512.34 50.99 o 42 2 0 689.05 636.89 24.88 o 1 3 0 3061.75 3542.52 65.93 o 3 3 0 3962.70 4207.71 71.01 o 5 3 0 2495.71 2145.77 49.96 o 7 3 0 21226.97 20634.75 145.11 o 9 3 0 1856.09 1631.16 44.69 o 11 3 0 1326.48 1267.05 43.50 o 13 3 0 892.68 820.83 36.46 o 15 3 0 997.73 916.74 42.18 o 17 3 0 630.07 506.33 36.33 o 19 3 0 173.93 191.73 30.31 o 21 3 0 4631.97 5295.16 107.93 o 23 3 0 319.85 275.61 17.78 o 25 3 0 216.29 222.93 32.10 o 27 3 0 11.20 74.44 22.52 o 29 3 0 97.14 20.34 20.34 o 31 3 0 2403.78 2518.63 87.95 o 33 3 0 303.96 377.60 45.23 o 35 3 0 50.74 34.15 27.27 o 37 3 0 58.73 64.52 25.50 o 39 3 0 438.48 471.01 47.66 o 0 4 0 784.05 651.47 36.47 o 2 4 0 4404.80 5079.59 90.13 o 4 4 0 544.55 544.01 34.99 o 6 4 0 241.31 265.14 25.31 o 8 4 0 69.39 121.06 18.66 o 10 4 0 395.79 286.20 27.45 o 12 4 0 520.11 476.63 34.30 o 14 4 0 1347.82 1530.95 61.12 o 16 4 0 600.06 718.87 44.51 o 18 4 0 182.44 98.60 29.41 o 20 4 0 0.05 23.87 23.87 o 22 4 0 7.33 22.78 22.78 o 24 4 0 0.14 28.83 22.13 o 26 4 0 214.99 158.72 29.16 o 28 4 0 46.26 28.71 28.42 o 30 4 0 255.04 370.42 45.88 o 32 4 0 29.42 105.32 30.51 o 34 4 0 968.44 974.90 64.21 o 36 4 0 82.83 107.81 32.96 o 1 5 0 3776.93 3944.67 102.52 o 3 5 0 1306.55 1129.89 60.70 o 5 5 0 101.73 130.72 28.74 o 7 5 0 3.18 3.86 21.09 o 9 5 0 386.94 392.80 37.31 o 11 5 0 359.57 380.85 35.72 o 13 5 0 759.72 819.40 52.25 o 15 5 0 430.52 528.93 42.21 o 17 5 0 823.66 858.76 56.50 o 19 5 0 7.72 2.64 25.49 o 21 5 0 843.69 934.95 59.94 o 23 5 0 92.07 117.85 35.03 o 25 5 0 41.83 57.49 34.71 o 27 5 0 26.00 36.09 36.09 o 29 5 0 4.52 8.86 29.53 o 0 6 0 47.73 91.55 27.74 o 2 6 0 165.74 162.78 36.11 o 4 6 0 26.02 51.57 25.79 o 6 6 0 77.58 95.13 24.05 o 8 6 0 88.67 91.01 27.00 o 10 6 0 83.40 32.51 31.22 o 12 6 0 0.83 10.72 33.23 o 14 6 0 246.02 279.10 43.46 o 16 6 0 85.23 11.81 28.40 o 18 6 0 77.35 75.46 33.22 o 20 6 0 98.82 92.55 37.07 o 22 6 0 5.91 59.27 27.86 o -43 1 1 2.38 5.95 18.89 o -41 1 1 239.37 202.07 30.25 o -39 1 1 16.11 5.85 19.55 o -37 1 1 24.52 21.24 19.33 o -35 1 1 1.97 0.00 21.08 o -33 1 1 122.19 18.26 15.72 o -31 1 1 1026.57 1180.40 53.46 o -29 1 1 1633.24 1492.43 57.60 o -27 1 1 2990.17 3089.01 78.18 o -25 1 1 296.40 275.77 27.52 o -23 1 1 228.74 196.66 24.91 o -21 1 1 5062.66 5224.70 87.24 o -19 1 1 3935.47 4582.13 77.83 o -17 1 1 211.90 213.54 20.16 o -15 1 1 189.37 152.02 15.65 o -13 1 1 10720.39 11027.05 97.75 o -11 1 1 120.58 173.08 15.82 o -9 1 1 87274.63 84433.34 994.77 o -7 1 1 69390.97 64480.71 804.68 o -5 1 1 25017.64 24497.86 452.84 o -3 1 1 892.91 1029.77 21.03 o -1 1 1 303.37 371.92 12.60 o 1 1 1 4234.55 5552.32 46.69 o 3 1 1 1383.11 1811.76 27.22 o 5 1 1 174.22 218.46 10.53 o 7 1 1 1847.80 2230.11 33.36 o 9 1 1 29722.34 27788.38 532.03 o 11 1 1 5396.67 5555.48 62.81 o 13 1 1 13317.35 14517.74 107.68 o 15 1 1 4963.06 4886.96 69.30 o 17 1 1 1595.62 1581.09 42.92 o 19 1 1 860.17 701.31 10.28 o 21 1 1 1576.19 1289.89 46.35 o 23 1 1 706.05 674.81 38.43 o 25 1 1 1295.65 1186.94 50.76 o 27 1 1 260.31 216.96 30.44 o 29 1 1 17.71 13.01 19.10 o 31 1 1 1186.86 1052.19 52.73 o 33 1 1 87.10 56.45 27.40 o 35 1 1 53.34 30.02 27.86 o 37 1 1 929.31 1166.14 64.68 o 39 1 1 186.10 190.41 39.17 o 41 1 1 22.85 41.90 20.83 o 43 1 1 40.89 47.86 26.17 o -42 2 1 105.46 4.01 19.89 o -40 2 1 24.87 55.01 19.67 o -38 2 1 16.64 8.25 19.17 o -36 2 1 1.13 30.78 22.20 o -34 2 1 704.63 690.07 48.94 o -32 2 1 78.67 141.66 28.13 o -30 2 1 540.68 539.25 41.03 o -28 2 1 426.74 416.37 37.38 o -26 2 1 497.97 504.69 35.15 o -24 2 1 307.16 339.66 31.51 o -22 2 1 297.47 352.87 29.57 o -20 2 1 355.60 473.03 31.65 o -18 2 1 6538.25 7309.59 104.99 o -16 2 1 7785.83 8779.03 109.17 o -14 2 1 2859.71 3533.04 66.92 o -12 2 1 17448.53 20252.92 145.85 o -10 2 1 1947.23 2705.48 53.14 o -8 2 1 1454.51 1740.18 40.46 o -6 2 1 3800.30 3678.38 55.31 o -4 2 1 7027.78 6348.36 68.58 o -2 2 1 2097.95 2075.65 38.43 o 0 2 1 32674.09 30003.68 1488.56 o 2 2 1 0.52 7.03 7.55 o 4 2 1 2554.71 2427.15 42.63 o 6 2 1 179.70 138.79 11.37 o 8 2 1 199.27 162.76 13.50 o 10 2 1 3310.20 2907.59 51.56 o 12 2 1 111.80 92.75 13.21 o 14 2 1 4211.57 4347.29 71.04 o 16 2 1 14573.90 16675.08 141.64 o 18 2 1 217.13 233.03 24.50 o 20 2 1 2500.74 2749.54 67.68 o 22 2 1 248.90 327.15 27.93 o 24 2 1 657.02 618.19 37.18 o 26 2 1 1125.79 1164.08 52.35 o 28 2 1 728.13 702.39 47.86 o 30 2 1 2469.38 2726.33 86.65 o 32 2 1 260.87 292.73 37.22 o 34 2 1 208.47 316.88 35.02 o 36 2 1 56.51 53.15 24.56 o 38 2 1 693.60 765.58 55.23 o 40 2 1 110.05 91.74 24.38 o 42 2 1 88.89 21.94 23.85 o -39 3 1 0.16 18.28 18.28 o -37 3 1 31.60 71.05 19.81 o -35 3 1 56.02 57.99 25.27 o -33 3 1 109.10 59.94 31.04 o -31 3 1 4.49 39.29 20.77 o -29 3 1 9.17 22.37 22.37 o -27 3 1 1175.09 1087.05 59.04 o -25 3 1 2931.97 3021.63 84.72 o -23 3 1 1755.01 1460.24 20.19 o -21 3 1 4185.81 4386.06 97.47 o -19 3 1 900.11 926.15 49.59 o -17 3 1 3639.03 3828.35 85.75 o -15 3 1 141.71 96.86 21.84 o -13 3 1 1291.78 1344.17 46.81 o -11 3 1 2136.80 2204.70 58.31 o -9 3 1 547.18 693.64 33.40 o -7 3 1 98.73 71.78 15.86 o -5 3 1 1423.48 1451.16 43.41 o -3 3 1 5406.45 5923.27 82.60 o -1 3 1 900.68 1077.14 37.90 o 1 3 1 2.02 0.00 10.81 o 3 3 1 371.93 291.63 21.72 o 5 3 1 353.72 299.98 21.90 o 7 3 1 2129.15 1939.78 50.72 o 9 3 1 594.45 484.36 26.98 o 11 3 1 1582.30 1458.32 46.90 o 13 3 1 3098.15 3000.71 68.36 o 15 3 1 1638.41 1303.26 13.07 o 17 3 1 1385.00 1462.21 54.35 o 19 3 1 2463.29 2589.05 74.38 o 21 3 1 1818.08 1841.21 21.30 o 23 3 1 1218.20 934.89 15.97 o 25 3 1 1179.67 1295.78 58.31 o 27 3 1 0.13 20.39 22.42 o 29 3 1 2396.64 2623.94 20.84 o 31 3 1 181.69 221.17 37.43 o 33 3 1 332.56 364.84 44.28 o 35 3 1 39.53 16.36 25.90 o 37 3 1 47.18 61.23 27.85 o 39 3 1 6.20 2.76 26.07 o -36 4 1 410.29 450.16 41.44 o -34 4 1 1.99 36.58 23.34 o -32 4 1 207.85 142.22 31.55 o -30 4 1 276.39 176.26 33.49 o -28 4 1 680.76 730.81 54.40 o -26 4 1 74.79 90.29 26.11 o -24 4 1 9.02 30.17 20.67 o -22 4 1 1550.00 1564.28 67.53 o -20 4 1 1760.10 2015.67 74.81 o -18 4 1 1233.52 1401.21 62.87 o -16 4 1 5.42 43.73 21.57 o -14 4 1 15.82 32.24 22.65 o -12 4 1 7.31 14.39 17.84 o -10 4 1 191.25 230.21 27.22 o -8 4 1 1706.81 1747.42 59.88 o -6 4 1 3722.93 3668.08 83.18 o -4 4 1 1394.79 1289.45 49.29 o -2 4 1 3361.40 3224.67 79.21 o 0 4 1 1629.75 1628.20 38.81 o 2 4 1 1305.73 1316.04 51.57 o 4 4 1 1084.68 1073.73 47.62 o 6 4 1 5310.22 5424.64 92.10 o 8 4 1 160.70 128.36 19.91 o 10 4 1 2307.41 2518.42 69.02 o 12 4 1 2725.21 3137.38 79.72 o 14 4 1 3161.23 3367.97 89.70 o 16 4 1 80.49 107.05 27.49 o 18 4 1 93.88 111.88 28.26 o 20 4 1 3.19 0.00 21.15 o 22 4 1 218.75 229.86 32.37 o 24 4 1 206.87 259.48 32.66 o 26 4 1 363.35 384.31 39.30 o 28 4 1 523.54 593.45 53.17 o 30 4 1 1371.00 1545.40 75.42 o 32 4 1 760.69 661.35 57.91 o 34 4 1 19.34 23.45 30.99 o 36 4 1 0.07 11.82 23.38 o -29 5 1 83.39 83.21 30.33 o -27 5 1 5.11 16.08 23.74 o -25 5 1 122.75 107.71 32.19 o -23 5 1 19.88 58.52 25.00 o -21 5 1 366.03 432.29 40.27 o -19 5 1 77.52 102.60 29.23 o -17 5 1 17.03 0.00 24.63 o -15 5 1 2.99 4.96 23.58 o -13 5 1 222.20 207.45 38.11 o -11 5 1 1265.06 1433.38 65.72 o -9 5 1 452.18 614.28 43.67 o -7 5 1 888.08 1062.99 53.62 o -5 5 1 540.81 647.65 44.66 o -3 5 1 733.99 803.83 49.52 o -1 5 1 113.24 125.80 30.51 o 1 5 1 61.50 51.55 28.41 o 3 5 1 1.51 14.89 23.47 o 5 5 1 1574.02 1612.40 66.24 o 7 5 1 896.26 804.13 48.83 o 9 5 1 627.06 637.91 45.56 o 11 5 1 16.66 24.30 25.98 o 13 5 1 3.00 0.00 23.67 o 15 5 1 608.71 620.00 47.65 o 17 5 1 114.99 67.67 33.39 o 19 5 1 43.76 60.02 23.65 o 21 5 1 145.39 144.60 30.02 o 23 5 1 28.46 3.01 28.87 o 25 5 1 12.45 39.10 29.62 o 27 5 1 89.68 110.46 40.49 o 29 5 1 244.63 195.92 45.34 o -22 6 1 23.13 75.58 28.75 o -20 6 1 19.52 8.69 26.33 o -18 6 1 2.29 17.29 24.58 o -16 6 1 509.68 463.48 53.12 o -14 6 1 886.04 1026.50 68.00 o -12 6 1 1525.64 1572.04 77.81 o -10 6 1 584.71 661.08 53.90 o -8 6 1 579.03 541.47 49.84 o -6 6 1 27.48 7.98 25.35 o -4 6 1 286.73 295.09 37.71 o -2 6 1 652.44 667.89 53.52 o 0 6 1 726.78 767.25 40.77 o 2 6 1 81.57 99.13 34.41 o 4 6 1 177.55 178.08 32.74 o 6 6 1 16.06 50.58 23.43 o 8 6 1 35.98 39.74 28.89 o 10 6 1 251.10 209.85 42.39 o 12 6 1 215.80 276.80 42.10 o 14 6 1 122.15 141.03 34.06 o 16 6 1 79.90 2.88 34.56 o 18 6 1 17.02 6.39 27.89 o 20 6 1 221.99 196.07 43.38 o 22 6 1 626.60 447.27 59.75 o -44 0 2 177.32 262.57 31.16 o -42 0 2 9.92 24.96 24.96 o -40 0 2 1104.97 1224.77 60.32 o -38 0 2 106.45 44.32 29.41 o -36 0 2 0.05 3.82 24.02 o -34 0 2 764.38 954.62 47.79 o -32 0 2 124.93 124.15 22.61 o -30 0 2 149.27 135.89 18.63 o -28 0 2 2.27 9.15 14.46 o -26 0 2 7857.86 8660.50 118.08 o -24 0 2 5208.96 5482.30 91.87 o -22 0 2 2852.21 2836.52 62.07 o -20 0 2 1147.86 1232.40 39.26 o -18 0 2 2535.54 2408.45 50.16 o -16 0 2 38.64 30.09 9.95 o -14 0 2 11812.20 11691.20 93.53 o -12 0 2 15838.56 13957.40 400.43 o -10 0 2 1830.72 1858.03 32.95 o -8 0 2 3138.57 3739.70 43.09 o -6 0 2 276.33 418.41 14.33 o -4 0 2 4529.04 5548.02 46.80 o -2 0 2 1157.95 1566.72 24.06 o 0 0 2 8581.25 9877.52 166.38 o 2 0 2 64.97 149.91 8.25 o 4 0 2 165838.20 163151.05 1051.15 o 6 0 2 26731.49 27621.27 465.79 o 8 0 2 13020.87 14066.49 86.40 o 10 0 2 2690.91 2252.84 38.19 o 12 0 2 832.90 776.98 24.95 o 14 0 2 4886.35 5159.28 67.44 o 16 0 2 5180.53 5157.92 72.67 o 18 0 2 95.14 9.72 9.72 o 20 0 2 14921.38 16047.24 141.76 o 22 0 2 258.57 257.52 26.06 o 24 0 2 10407.43 10217.95 130.43 o 26 0 2 5950.53 5472.18 104.85 o 28 0 2 23.50 26.82 20.95 o 30 0 2 1352.85 1284.14 58.20 o 32 0 2 383.36 411.80 39.37 o 34 0 2 42.58 22.72 26.34 o 36 0 2 90.73 91.58 27.88 o 38 0 2 131.09 131.93 33.72 o 40 0 2 605.93 540.67 50.88 o 42 0 2 173.67 200.43 38.35 o -43 1 2 9.48 15.56 19.19 o -41 1 2 213.53 222.12 29.68 o -39 1 2 2.57 40.93 17.69 o -37 1 2 20.44 3.76 19.45 o -35 1 2 452.94 529.98 38.40 o -33 1 2 0.03 19.66 13.11 o -31 1 2 838.04 942.16 46.84 o -29 1 2 1168.15 1185.12 53.22 o -27 1 2 2007.20 2195.16 65.93 o -25 1 2 1290.09 1394.01 52.05 o -23 1 2 5861.33 6297.23 95.44 o -21 1 2 5028.95 4341.78 14.28 o -19 1 2 34.13 86.18 14.41 o -17 1 2 7686.94 8830.25 99.06 o -15 1 2 12525.17 14126.23 115.37 o -13 1 2 10784.34 10995.00 95.58 o -11 1 2 8878.12 10432.04 87.75 o -9 1 2 16.65 30.13 7.73 o -7 1 2 842.23 907.58 23.83 o -5 1 2 10042.79 10314.42 71.09 o -3 1 2 32359.13 31696.28 5.92 o -1 1 2 93.39 105.28 8.57 o 1 1 2 578.66 623.92 17.54 o 3 1 2 18704.84 18868.95 5.40 o 5 1 2 91.31 176.01 10.68 o 7 1 2 0.29 13.95 5.58 o 9 1 2 10747.93 10972.45 84.83 o 11 1 2 21861.16 21878.59 126.64 o 13 1 2 136.40 139.16 15.52 o 15 1 2 14231.16 15022.02 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