#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216640.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_2216640_Fobs loop_ _publ_author_name 'Guo, Zhifo' 'Yang, Mingqin' 'Zhang, Rufen' 'Sun, Yuying' _publ_section_title ; 2-Amino-5-(salicylideneamino)-1,3,4-thiadiazole ; _journal_coeditor_code LH2565 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4817 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.282 _cell_angle_gamma 90.000 _cell_length_a 5.8406 _cell_length_b 30.4206 _cell_length_c 10.9154 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh2565Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060618f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.64 _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+1/2, -z+1/2' '-x, -y, -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 0.04 9.97 16.44 o 4 0 0 3492.56 3300.35 82.94 o 6 0 0 159.86 159.38 34.58 o 2 1 0 2.15 -0.42 9.01 o 3 1 0 5143.78 4736.37 68.37 o 5 1 0 211.68 259.80 26.21 o 6 1 0 3.06 19.72 17.95 o 0 2 0 7907.98 8377.10 116.33 o 1 2 0 1545.10 1647.23 28.44 o 2 2 0 3503.53 3697.91 74.97 o 3 2 0 1049.10 996.02 30.77 o 4 2 0 587.33 559.47 34.86 o 5 2 0 384.43 412.64 30.89 o 6 2 0 107.27 100.26 22.15 o 1 3 0 2256.93 2290.44 35.21 o 2 3 0 3.77 11.09 9.18 o 3 3 0 41.97 58.76 14.51 o 4 3 0 751.78 748.41 32.95 o 5 3 0 533.48 534.92 40.02 o 6 3 0 43.18 40.87 21.91 o 0 4 0 1743.52 1839.92 18.06 o 1 4 0 625.19 603.52 23.48 o 2 4 0 558.61 530.82 30.23 o 3 4 0 1694.19 1558.03 38.03 o 4 4 0 146.91 165.17 23.70 o 5 4 0 116.36 108.62 25.16 o 6 4 0 2.15 -14.05 19.19 o 1 5 0 3829.82 3834.34 104.84 o 2 5 0 7960.89 7812.27 83.03 o 3 5 0 5306.53 5414.09 74.63 o 4 5 0 92.50 133.73 22.44 o 5 5 0 426.70 404.40 36.44 o 6 5 0 39.93 21.82 20.88 o 1 6 0 2030.39 1927.69 47.47 o 2 6 0 318.41 382.67 24.57 o 3 6 0 3066.90 3147.12 59.11 o 4 6 0 9.07 8.26 15.99 o 5 6 0 124.79 88.50 27.93 o 6 6 0 145.64 162.16 38.23 o 1 7 0 4123.99 4124.85 37.48 o 2 7 0 5420.87 5199.43 63.91 o 3 7 0 146.85 180.46 19.56 o 4 7 0 0.71 -4.95 15.00 o 5 7 0 371.76 352.46 45.53 o 6 7 0 109.82 157.96 37.86 o 0 8 0 832.34 875.02 16.75 o 1 8 0 3404.87 3147.65 32.23 o 2 8 0 361.76 368.45 17.14 o 3 8 0 615.17 626.65 34.90 o 4 8 0 0.73 -8.95 14.86 o 5 8 0 119.52 71.26 29.77 o 6 8 0 16.66 12.71 27.99 o 1 9 0 4.14 13.79 6.70 o 2 9 0 1547.55 1471.79 76.21 o 3 9 0 393.23 448.78 31.96 o 4 9 0 233.66 304.18 28.25 o 5 9 0 50.48 -0.19 26.04 o 6 9 0 415.32 486.46 56.41 o 0 10 0 148.88 162.87 10.95 o 1 10 0 168.81 160.42 9.97 o 2 10 0 173.05 194.76 27.10 o 3 10 0 624.55 628.64 29.23 o 4 10 0 222.18 318.56 41.61 o 5 10 0 20.73 -13.99 33.29 o 6 10 0 272.51 351.86 50.28 o 1 11 0 143.91 156.86 10.76 o 2 11 0 61.96 80.43 12.61 o 3 11 0 16.50 13.25 13.38 o 4 11 0 162.76 177.50 33.53 o 5 11 0 153.88 170.69 36.07 o 6 11 0 217.97 156.72 40.12 o 0 12 0 683.63 648.88 18.46 o 1 12 0 20.70 18.78 8.16 o 2 12 0 453.82 444.39 16.88 o 3 12 0 134.89 135.79 18.13 o 4 12 0 957.04 905.01 62.22 o 5 12 0 0.34 14.35 27.08 o 6 12 0 19.18 -6.60 29.70 o 1 13 0 258.84 269.70 13.32 o 2 13 0 13.06 17.92 8.89 o 3 13 0 241.09 274.50 22.89 o 4 13 0 61.65 119.81 31.68 o 5 13 0 0.64 -34.07 22.71 o 6 13 0 72.31 6.70 31.84 o 0 14 0 1905.23 1759.20 28.49 o 1 14 0 317.67 371.89 15.28 o 2 14 0 97.91 102.17 12.29 o 3 14 0 0.30 -10.44 21.58 o 4 14 0 1480.93 1540.27 72.68 o 5 14 0 67.87 24.28 28.71 o 6 14 0 87.98 112.91 38.34 o 1 15 0 599.52 606.45 17.58 o 2 15 0 4.59 -5.87 8.95 o 3 15 0 2276.96 2050.59 67.05 o 4 15 0 105.10 85.78 31.27 o 5 15 0 12.03 -12.31 26.59 o 6 15 0 97.78 131.51 40.41 o 0 16 0 326.26 369.92 39.09 o 1 16 0 1163.14 1042.20 27.64 o 2 16 0 20.44 10.19 9.89 o 3 16 0 545.60 628.73 105.88 o 4 16 0 58.22 57.35 44.34 o 5 16 0 9.44 -8.39 27.02 o 6 16 0 6.44 -38.35 27.87 o 1 17 0 400.07 391.48 22.13 o 2 17 0 1.45 1.18 14.68 o 3 17 0 87.81 73.98 28.41 o 4 17 0 87.02 71.73 29.85 o 5 17 0 7.91 -3.35 27.03 o 6 17 0 27.28 24.70 34.32 o 0 18 0 15.99 2.78 11.50 o 1 18 0 945.84 972.26 33.12 o 2 18 0 18.14 32.62 16.54 o 3 18 0 223.53 250.56 38.45 o 4 18 0 289.28 247.28 58.16 o 5 18 0 4.83 -29.81 30.67 o 1 19 0 515.11 545.08 16.40 o 2 19 0 471.94 578.60 36.78 o 3 19 0 14.73 -4.43 25.44 o 4 19 0 186.33 180.01 38.49 o 5 19 0 117.47 110.89 37.40 o 0 20 0 681.88 639.76 27.20 o 1 20 0 461.52 471.53 18.05 o 2 20 0 1206.60 1187.75 66.01 o 3 20 0 750.74 708.13 48.05 o 4 20 0 731.01 714.12 126.90 o 5 20 0 28.86 11.84 31.35 o 1 21 0 121.23 135.08 13.78 o 2 21 0 0.55 10.30 18.90 o 3 21 0 345.35 367.42 72.34 o 4 21 0 647.76 715.24 61.60 o 5 21 0 6.65 2.44 30.08 o 0 22 0 105.00 90.24 44.03 o 1 22 0 81.55 83.15 15.96 o 2 22 0 414.91 506.53 37.85 o 3 22 0 4.63 -14.22 25.03 o 4 22 0 14.48 -9.73 26.25 o 5 22 0 277.80 230.72 45.12 o 1 23 0 25.49 24.25 15.12 o 2 23 0 603.63 634.13 39.89 o 3 23 0 46.43 1.76 26.88 o 4 23 0 0.46 -30.68 23.43 o 5 23 0 68.15 32.03 33.18 o 0 24 0 203.86 208.96 32.44 o 1 24 0 33.99 27.02 16.86 o 2 24 0 61.04 46.44 24.20 o 3 24 0 219.03 154.75 28.03 o 4 24 0 190.54 107.24 52.31 o 5 24 0 40.57 41.22 34.62 o 1 25 0 206.55 247.75 31.39 o 2 25 0 8.53 7.00 19.42 o 3 25 0 6.20 32.94 23.45 o 4 25 0 143.16 105.39 36.92 o 0 26 0 1082.80 927.00 71.60 o 1 26 0 119.06 178.14 29.34 o 2 26 0 4.64 -15.00 18.87 o 3 26 0 0.75 -11.65 19.55 o 4 26 0 358.15 350.26 51.02 o 1 27 0 86.01 72.89 23.18 o 2 27 0 324.28 394.24 37.66 o 3 27 0 37.21 15.02 20.96 o 4 27 0 516.28 536.79 59.81 o 0 28 0 154.58 119.66 41.87 o 1 28 0 529.22 589.44 43.20 o 2 28 0 150.32 149.14 27.32 o 3 28 0 107.81 57.01 25.41 o 4 28 0 236.75 193.60 43.35 o 1 29 0 274.76 289.48 40.84 o 2 29 0 222.82 262.52 34.14 o 3 29 0 134.76 105.63 27.58 o 4 29 0 42.72 31.93 34.26 o 0 30 0 338.22 429.23 67.23 o 1 30 0 28.96 10.35 27.04 o 2 30 0 93.02 134.16 30.02 o 3 30 0 24.27 -4.27 23.45 o 1 31 0 105.88 87.45 35.55 o 2 31 0 0.10 9.56 21.13 o 3 31 0 16.22 -14.36 21.90 o 0 32 0 59.81 89.80 45.60 o 1 32 0 8.44 -6.76 25.38 o 2 32 0 3.89 -28.19 20.94 o 3 32 0 42.03 18.25 25.18 o 1 33 0 12.29 27.83 30.80 o 2 33 0 5.30 17.75 30.13 o 0 34 0 51.92 37.26 40.41 o 1 34 0 46.95 42.15 29.02 o 2 34 0 2.48 28.03 30.89 o 1 35 0 41.70 47.30 31.00 o 0 36 0 28.66 -25.89 39.18 o -5 0 1 729.11 836.60 46.29 o -3 0 1 0.39 -10.37 12.96 o -1 0 1 36278.66 39378.83 351.23 o 1 0 1 5.69 -9.21 10.32 o 3 0 1 63.11 35.57 25.60 o 5 0 1 682.62 670.75 44.56 o -6 1 1 82.78 49.37 18.86 o -5 1 1 148.96 155.53 23.11 o -4 1 1 289.27 242.41 21.95 o -2 1 1 2376.42 2328.38 39.89 o -1 1 1 286.18 267.06 10.95 o 0 1 1 958.89 939.57 24.10 o 1 1 1 39.34 36.66 9.64 o 2 1 1 1978.48 1836.01 79.59 o 3 1 1 12.56 -2.68 21.55 o 4 1 1 26.57 17.81 17.16 o 5 1 1 253.17 306.30 45.92 o 6 1 1 594.48 627.71 46.02 o -6 2 1 33.55 20.79 21.29 o -5 2 1 1.35 -7.32 15.07 o -4 2 1 1033.86 932.45 35.40 o -3 2 1 4987.45 5040.67 71.61 o -2 2 1 6085.40 6216.87 70.53 o 0 2 1 1852.00 1804.51 19.59 o 1 2 1 2101.85 2066.28 24.01 o 2 2 1 2654.14 2571.20 78.28 o 3 2 1 1007.62 965.10 32.78 o 4 2 1 37.74 38.46 17.68 o 5 2 1 660.97 667.70 30.92 o 6 2 1 331.72 429.30 73.10 o -6 3 1 254.12 254.47 28.86 o -5 3 1 1038.67 929.18 35.20 o -4 3 1 28.25 28.49 17.39 o -3 3 1 2002.51 1917.28 79.42 o -2 3 1 2362.82 2310.71 38.81 o -1 3 1 10604.60 10237.55 79.11 o 0 3 1 8.81 13.90 5.13 o 1 3 1 663.07 645.65 13.63 o 2 3 1 649.96 653.04 44.68 o 3 3 1 2040.48 1976.88 62.25 o 4 3 1 114.11 83.00 20.21 o 5 3 1 651.98 678.13 38.90 o 6 3 1 178.89 233.50 32.28 o -6 4 1 94.62 125.47 26.88 o -5 4 1 788.92 803.51 40.11 o -4 4 1 336.80 419.69 31.25 o -3 4 1 856.75 801.37 28.41 o -2 4 1 1047.48 1098.83 55.42 o -1 4 1 296.48 268.48 12.07 o 0 4 1 744.28 682.48 30.30 o 1 4 1 1788.03 1895.51 31.44 o 2 4 1 436.83 402.60 17.08 o 3 4 1 701.11 737.54 27.52 o 4 4 1 77.95 80.19 21.26 o 5 4 1 1227.57 1168.18 55.12 o 6 4 1 483.34 626.91 52.02 o -6 5 1 641.14 692.68 58.47 o -5 5 1 705.87 667.14 37.70 o -4 5 1 2.02 0.63 15.78 o -3 5 1 20.78 32.16 14.48 o -2 5 1 5794.64 5650.13 167.91 o -1 5 1 488.09 477.21 13.91 o 0 5 1 10523.61 11102.06 204.71 o 1 5 1 1207.45 1353.33 67.21 o 2 5 1 0.18 -2.82 8.82 o 3 5 1 4516.85 4535.58 225.71 o 4 5 1 911.58 883.96 35.63 o 5 5 1 197.65 184.91 37.73 o 6 5 1 3.00 3.69 27.56 o -6 6 1 220.54 280.18 33.87 o -5 6 1 500.73 564.63 65.46 o -4 6 1 17.92 37.66 17.52 o -3 6 1 138.14 179.95 19.97 o -2 6 1 4195.84 4089.77 209.25 o -1 6 1 9.12 4.91 10.91 o 0 6 1 6604.66 6985.72 100.83 o 1 6 1 39148.29 38945.37 705.76 o 2 6 1 853.96 841.98 23.04 o 3 6 1 598.71 590.06 25.30 o 4 6 1 286.25 358.51 35.22 o 5 6 1 5.83 -28.88 30.58 o 6 6 1 3.99 -11.30 26.58 o -6 7 1 229.01 193.74 41.82 o -5 7 1 312.97 365.61 34.62 o -4 7 1 3.01 3.20 14.86 o -3 7 1 1614.00 1547.74 38.53 o -2 7 1 5.16 3.18 9.20 o -1 7 1 217.84 243.79 24.28 o 0 7 1 738.45 823.25 15.48 o 1 7 1 50142.93 50557.48 601.61 o 2 7 1 1215.48 1249.85 35.21 o 3 7 1 110.36 147.93 18.62 o 4 7 1 37.54 30.97 19.02 o 5 7 1 28.35 20.26 24.56 o 6 7 1 0.74 -36.56 24.37 o -6 8 1 82.36 60.46 33.79 o -5 8 1 45.05 42.18 27.45 o -4 8 1 271.91 347.67 40.40 o -3 8 1 346.22 343.71 25.28 o -2 8 1 248.31 209.66 16.97 o -1 8 1 109.90 129.08 10.18 o 0 8 1 533.42 496.98 10.96 o 1 8 1 4856.06 5238.05 61.60 o 2 8 1 118.83 150.99 24.61 o 3 8 1 427.86 425.34 28.15 o 4 8 1 480.38 456.88 38.89 o 5 8 1 0.95 23.59 27.13 o 6 8 1 2.90 -1.02 27.63 o -6 9 1 12.65 -3.82 29.02 o -5 9 1 187.41 208.65 54.58 o -4 9 1 24.10 12.33 17.47 o -3 9 1 109.20 158.50 19.38 o -2 9 1 1864.69 1750.36 50.21 o -1 9 1 114.23 139.51 10.71 o 0 9 1 1256.47 1303.24 17.25 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62.19 o -2 12 1 240.62 262.48 16.15 o -1 12 1 4316.96 4138.71 48.84 o 0 12 1 1950.34 2062.26 24.74 o 1 12 1 1037.09 997.83 37.40 o 2 12 1 0.15 1.90 6.46 o 3 12 1 102.50 80.19 24.30 o 4 12 1 923.99 873.98 55.95 o 5 12 1 1.31 -15.79 26.87 o -6 13 1 18.24 -0.39 31.40 o -5 13 1 92.02 50.79 29.72 o -4 13 1 259.34 251.03 38.54 o -3 13 1 416.08 448.58 26.40 o -2 13 1 7.75 -5.56 7.92 o 0 13 1 415.61 442.88 16.96 o 1 13 1 17.55 30.28 7.59 o 2 13 1 252.68 242.17 11.52 o 3 13 1 1930.25 1824.85 61.48 o 4 13 1 347.26 397.44 45.69 o 5 13 1 34.62 -9.76 25.63 o 6 13 1 115.50 173.95 49.88 o -6 14 1 21.17 11.30 31.64 o -5 14 1 329.42 398.75 79.86 o -4 14 1 191.83 208.78 36.87 o -3 14 1 264.36 304.22 29.76 o -2 14 1 0.45 -8.12 8.11 o -1 14 1 2119.82 2037.77 31.19 o 0 14 1 241.19 239.87 11.95 o 1 14 1 3.33 -3.61 7.16 o 2 14 1 1282.64 1280.59 62.00 o 3 14 1 1288.99 1136.03 106.71 o 4 14 1 827.21 771.40 50.13 o 5 14 1 6.12 -37.16 24.78 o 6 14 1 66.93 45.76 34.18 o -6 15 1 4.33 -11.85 28.89 o -5 15 1 89.20 59.20 31.65 o -4 15 1 28.48 51.81 29.70 o -3 15 1 4.82 32.34 14.86 o -2 15 1 632.27 563.06 19.29 o -1 15 1 1546.29 1634.24 36.65 o 0 15 1 4.46 13.43 8.23 o 1 15 1 34.52 34.69 9.24 o 2 15 1 46.29 29.02 14.44 o 3 15 1 2.67 18.64 26.24 o 4 15 1 0.09 -17.58 25.47 o 5 15 1 25.62 -3.96 29.59 o 6 15 1 0.08 -36.27 28.92 o -6 16 1 33.05 -11.05 27.73 o -5 16 1 307.55 313.81 84.20 o -4 16 1 923.32 827.88 59.71 o -3 16 1 48.16 54.28 26.52 o -2 16 1 27.59 20.70 10.33 o -1 16 1 609.68 635.28 20.65 o 0 16 1 23.67 17.45 7.08 o 1 16 1 202.95 216.37 13.52 o 2 16 1 299.57 234.24 25.03 o 3 16 1 300.63 411.57 51.69 o 4 16 1 77.24 47.23 29.54 o 5 16 1 0.61 -25.12 25.70 o 6 16 1 65.97 34.51 34.88 o -6 17 1 95.13 51.73 33.33 o -5 17 1 0.41 -13.82 24.03 o -4 17 1 6.85 -11.45 23.85 o -3 17 1 24.02 38.10 26.38 o -2 17 1 4.01 5.56 10.27 o -1 17 1 5778.02 5801.54 61.14 o 0 17 1 301.38 319.07 15.79 o 1 17 1 8.30 6.31 9.11 o 2 17 1 304.59 316.19 28.07 o 3 17 1 3456.27 3458.82 218.40 o 4 17 1 20.90 -5.05 27.09 o 5 17 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