#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207941.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_2207941_Fobs loop_ _publ_author_name 'Liu, Jian-Bing' 'Dai, Hong' 'Li, Li-Chun' 'Tao, Wei-Feng' 'Fang, Jian-Xin' _publ_section_title ; 1-(2,5-Dimethoxyphenyl)-3-ferrocenyl-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one ; _journal_coeditor_code XU6063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m24 _journal_page_last m25 _journal_volume 62 _journal_year 2006 _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 93.669 _cell_angle_gamma 90.000 _cell_length_a 7.2924 _cell_length_b 20.2257 _cell_length_c 13.9561 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7973 _[local]_cod_data_source_file xu6063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050913D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.69 _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 0 838.82 902.49 17.83 o 4 0 0 4239.85 4821.57 63.83 o 6 0 0 113.44 104.55 27.48 o 8 0 0 1166.97 1039.47 75.91 o 1 1 0 4831.72 5712.87 67.99 o 2 1 0 383.42 417.73 9.04 o 3 1 0 604.46 730.43 14.03 o 4 1 0 55.72 68.14 9.23 o 5 1 0 457.38 460.96 17.73 o 6 1 0 30.66 5.25 13.27 o 7 1 0 43.92 47.95 25.39 o 8 1 0 543.76 609.41 72.99 o 0 2 0 5274.09 5127.59 85.95 o 1 2 0 481.38 491.94 36.39 o 2 2 0 9664.93 11034.11 94.54 o 3 2 0 3.51 9.77 5.87 o 4 2 0 4190.52 4685.50 44.32 o 5 2 0 235.98 244.54 14.71 o 6 2 0 212.36 180.35 16.57 o 7 2 0 13.96 42.63 21.50 o 8 2 0 110.00 93.32 38.86 o 1 3 0 164.68 170.89 7.18 o 2 3 0 14.75 -0.51 5.57 o 3 3 0 979.25 1143.77 20.34 o 4 3 0 1926.76 2194.14 27.74 o 5 3 0 313.57 321.11 16.52 o 6 3 0 146.54 144.77 17.73 o 7 3 0 2535.83 2452.94 59.33 o 8 3 0 9.56 -9.43 37.06 o 9 3 0 94.83 190.90 74.29 o 0 4 0 41856.28 43287.20 658.86 o 1 4 0 128.85 96.48 6.88 o 2 4 0 422.34 410.23 12.43 o 3 4 0 310.72 289.74 13.67 o 4 4 0 1248.75 1151.99 20.31 o 5 4 0 62.90 74.38 11.95 o 6 4 0 10.63 -17.42 17.42 o 7 4 0 81.24 48.64 26.40 o 8 4 0 231.44 193.32 45.15 o 1 5 0 1217.50 1299.70 18.97 o 2 5 0 57.30 64.70 7.71 o 3 5 0 4894.83 5434.73 45.36 o 4 5 0 107.77 85.81 11.09 o 5 5 0 1954.60 1937.92 32.90 o 6 5 0 0.40 24.87 18.18 o 7 5 0 569.86 638.25 41.30 o 8 5 0 309.49 296.91 47.46 o 0 6 0 49.89 52.35 8.24 o 1 6 0 397.46 345.65 11.27 o 2 6 0 3508.24 3589.51 41.44 o 3 6 0 3616.35 3971.79 57.00 o 4 6 0 4102.49 4312.53 54.25 o 5 6 0 1419.97 1449.81 42.00 o 6 6 0 1494.25 1351.11 40.95 o 7 6 0 190.72 177.04 31.00 o 8 6 0 3.08 26.40 40.33 o 1 7 0 2572.64 2735.21 32.90 o 2 7 0 95.52 94.82 9.73 o 3 7 0 1.80 0.87 9.32 o 4 7 0 456.74 490.00 21.52 o 5 7 0 594.71 575.62 25.02 o 6 7 0 171.87 136.40 21.99 o 7 7 0 681.55 759.50 44.25 o 8 7 0 15.87 20.30 41.20 o 0 8 0 2089.62 2106.37 48.07 o 1 8 0 4205.01 4188.18 80.08 o 2 8 0 4674.86 4808.03 60.50 o 3 8 0 1757.61 1891.86 43.39 o 4 8 0 2367.09 2368.86 39.73 o 5 8 0 422.21 470.63 25.29 o 6 8 0 314.00 351.53 26.87 o 7 8 0 63.90 52.19 29.06 o 8 8 0 220.65 233.10 48.53 o 1 9 0 2403.64 2637.08 34.61 o 2 9 0 764.48 819.99 20.55 o 3 9 0 1825.86 1854.31 33.02 o 4 9 0 670.72 727.27 25.07 o 5 9 0 52.25 41.37 17.28 o 6 9 0 127.26 103.30 22.38 o 7 9 0 555.56 469.09 39.60 o 8 9 0 121.11 56.30 45.25 o 0 10 0 538.87 473.68 18.10 o 1 10 0 3356.62 3546.67 61.95 o 2 10 0 3061.36 3130.06 48.31 o 3 10 0 1854.90 1848.33 34.62 o 4 10 0 669.93 664.29 25.23 o 5 10 0 320.80 359.89 25.30 o 6 10 0 422.59 501.40 36.89 o 7 10 0 854.00 793.96 42.91 o 8 10 0 0.74 -30.24 43.79 o 1 11 0 191.13 217.32 15.47 o 2 11 0 1073.40 1075.35 25.44 o 3 11 0 1.73 -9.36 12.92 o 4 11 0 44.19 44.78 22.60 o 5 11 0 22.71 46.01 19.15 o 6 11 0 120.27 141.67 25.53 o 7 11 0 172.29 189.05 35.96 o 8 11 0 31.18 93.02 47.70 o 0 12 0 2505.56 2233.28 47.22 o 1 12 0 864.21 772.06 21.62 o 2 12 0 1006.80 994.33 33.37 o 3 12 0 2182.55 2161.15 39.53 o 4 12 0 154.08 172.93 20.99 o 5 12 0 7.30 20.32 19.46 o 6 12 0 896.33 832.58 35.31 o 7 12 0 42.11 31.94 32.93 o 8 12 0 3.14 -0.99 48.35 o 1 13 0 46.89 53.58 13.23 o 2 13 0 218.19 175.37 20.73 o 3 13 0 429.66 465.67 24.02 o 4 13 0 427.81 496.25 27.27 o 5 13 0 98.71 94.34 22.70 o 6 13 0 178.31 191.72 28.29 o 7 13 0 227.28 182.78 38.48 o 0 14 0 224.16 152.28 47.08 o 1 14 0 1473.95 1422.98 30.63 o 2 14 0 1511.80 1513.97 33.67 o 3 14 0 156.48 189.44 20.84 o 4 14 0 1257.11 1164.46 35.34 o 5 14 0 280.72 298.13 28.21 o 6 14 0 306.78 321.10 33.11 o 7 14 0 208.63 270.60 46.76 o 1 15 0 75.09 61.63 15.89 o 2 15 0 0.35 -15.57 15.57 o 3 15 0 473.58 541.48 28.73 o 4 15 0 482.75 513.85 30.79 o 5 15 0 380.59 391.62 31.30 o 6 15 0 438.48 462.11 41.84 o 7 15 0 243.78 172.06 42.37 o 0 16 0 176.85 183.77 34.77 o 1 16 0 807.71 783.62 39.59 o 2 16 0 883.77 800.27 29.01 o 3 16 0 1712.24 1769.34 40.71 o 4 16 0 187.77 215.38 40.24 o 5 16 0 113.36 124.31 28.14 o 6 16 0 0.51 11.67 35.65 o 7 16 0 0.48 -6.52 42.44 o 1 17 0 140.78 122.09 25.15 o 2 17 0 1.92 9.54 18.89 o 3 17 0 84.72 78.12 22.46 o 4 17 0 3.34 -15.24 23.74 o 5 17 0 40.00 30.51 28.23 o 6 17 0 320.68 441.70 46.43 o 0 18 0 65.95 59.06 34.77 o 1 18 0 916.44 832.50 39.05 o 2 18 0 66.17 47.06 33.44 o 3 18 0 711.67 720.61 33.87 o 4 18 0 57.83 39.83 29.27 o 5 18 0 107.46 189.16 32.69 o 6 18 0 29.45 56.47 41.90 o 1 19 0 123.73 129.99 28.59 o 2 19 0 0.25 -27.30 27.98 o 3 19 0 31.03 51.14 28.87 o 4 19 0 123.38 83.01 30.02 o 5 19 0 73.53 52.51 32.39 o 6 19 0 31.95 27.01 50.16 o 0 20 0 91.85 71.91 41.25 o 1 20 0 1456.75 1264.60 49.70 o 2 20 0 15.36 -25.49 45.73 o 3 20 0 181.96 165.25 33.45 o 4 20 0 282.93 310.38 81.51 o 5 20 0 161.13 123.40 40.11 o 1 21 0 137.61 77.44 32.15 o 2 21 0 130.37 132.37 35.85 o 3 21 0 4.30 15.43 38.10 o 4 21 0 183.62 138.06 50.05 o 5 21 0 20.43 -5.93 42.89 o 0 22 0 3.79 51.50 47.94 o 1 22 0 289.04 297.70 45.89 o 2 22 0 18.73 34.36 61.65 o 3 22 0 121.38 109.98 42.64 o 4 22 0 10.03 -24.36 43.92 o 1 23 0 18.01 -8.53 35.23 o 2 23 0 57.85 5.18 82.06 o 3 23 0 0.41 57.77 44.47 o 0 24 0 34.73 -33.47 53.34 o 1 24 0 148.67 121.06 41.53 o 2 24 0 13.23 -40.92 40.92 o 1 25 0 7.64 -23.86 62.19 o -7 0 1 292.68 323.25 51.89 o -5 0 1 8.65 17.03 15.04 o -3 0 1 331.95 305.38 15.29 o -1 0 1 17040.53 20662.38 322.20 o 1 0 1 15696.00 18248.94 294.23 o 3 0 1 11197.53 13004.80 130.65 o 5 0 1 3102.14 3284.63 54.64 o 7 0 1 228.32 173.14 35.77 o -8 1 1 252.17 318.96 66.30 o -7 1 1 131.88 95.01 20.28 o -6 1 1 984.91 1060.05 26.07 o -5 1 1 290.71 314.15 15.96 o -4 1 1 3045.57 3435.64 36.33 o -3 1 1 2234.12 2676.65 27.92 o -2 1 1 314.70 390.59 8.94 o -1 1 1 13683.77 15852.18 177.17 o 0 1 1 2144.51 1776.11 172.33 o 1 1 1 887.48 950.40 29.05 o 2 1 1 18.49 12.89 4.28 o 3 1 1 550.39 609.71 15.30 o 4 1 1 293.96 355.94 13.92 o 5 1 1 134.91 146.52 13.03 o 6 1 1 361.94 404.18 24.43 o 7 1 1 298.53 364.50 28.21 o 8 1 1 703.35 778.49 80.55 o -8 2 1 63.36 49.08 39.28 o -7 2 1 9.05 0.74 18.29 o -6 2 1 157.38 160.15 16.14 o -5 2 1 658.17 642.48 18.80 o -4 2 1 128.57 149.60 11.12 o -3 2 1 4286.33 4940.44 46.31 o -2 2 1 6.15 0.47 9.82 o -1 2 1 18060.14 20566.03 189.01 o 0 2 1 67.27 21.74 6.64 o 1 2 1 31363.69 33390.57 351.61 o 2 2 1 9.38 12.22 4.46 o 3 2 1 2390.31 2560.46 26.57 o 4 2 1 64.94 37.84 8.81 o 5 2 1 1886.54 1996.61 29.48 o 6 2 1 361.72 389.44 20.25 o 7 2 1 1289.95 1176.71 56.69 o 8 2 1 7.89 61.44 37.92 o -9 3 1 13.26 -16.20 67.05 o -8 3 1 1413.25 1314.75 66.07 o -7 3 1 282.92 278.11 27.05 o -6 3 1 304.90 300.11 20.69 o -5 3 1 61.22 72.79 13.46 o -4 3 1 4862.48 5393.89 49.28 o -3 3 1 10.61 6.92 5.82 o -2 3 1 647.96 683.33 15.01 o -1 3 1 1950.14 2014.56 56.53 o 0 3 1 374.94 348.91 9.81 o 1 3 1 1162.23 1145.53 15.52 o 2 3 1 109.57 102.89 6.67 o 3 3 1 709.70 835.07 14.80 o 4 3 1 122.79 133.94 12.65 o 5 3 1 22.85 18.55 10.97 o 6 3 1 1126.47 1189.71 29.77 o 7 3 1 7.94 14.21 30.81 o 8 3 1 65.50 43.94 39.71 o -9 4 1 11.99 -29.69 64.46 o -8 4 1 41.25 4.28 49.94 o -7 4 1 345.96 383.47 29.31 o -6 4 1 346.02 352.64 29.39 o -5 4 1 263.55 261.95 17.83 o -4 4 1 23.22 9.68 9.64 o -3 4 1 2790.48 3125.28 34.39 o -2 4 1 92.18 74.94 7.93 o -1 4 1 69.58 64.18 6.17 o 0 4 1 10523.84 9906.31 127.03 o 1 4 1 34038.13 36030.36 281.49 o 2 4 1 3330.25 3607.50 65.07 o 3 4 1 11161.48 11930.54 85.99 o 4 4 1 1445.97 1504.46 22.92 o 5 4 1 2462.84 2558.72 33.49 o 6 4 1 38.87 10.57 17.65 o 7 4 1 135.41 136.50 36.60 o 8 4 1 140.90 79.49 39.98 o -8 5 1 471.35 456.30 52.08 o -7 5 1 243.53 257.08 27.35 o -6 5 1 171.61 159.50 21.16 o -5 5 1 0.95 0.67 14.19 o -4 5 1 264.15 252.27 17.04 o -3 5 1 1145.50 1295.00 24.97 o -2 5 1 715.41 718.67 16.66 o -1 5 1 26.30 21.67 6.47 o 0 5 1 15084.64 15077.45 298.82 o 1 5 1 15.64 13.06 5.30 o 2 5 1 508.09 563.28 14.29 o 3 5 1 251.20 349.92 13.15 o 4 5 1 6042.20 6801.71 57.78 o 5 5 1 9.10 21.74 12.48 o 6 5 1 248.31 244.02 23.22 o 7 5 1 2.34 7.58 33.63 o 8 5 1 275.42 303.57 48.05 o -8 6 1 0.94 -40.71 40.71 o -7 6 1 706.03 688.29 33.99 o -6 6 1 39.45 43.10 18.73 o -5 6 1 468.34 501.81 24.05 o -4 6 1 1952.67 2074.01 36.25 o -3 6 1 323.00 295.94 29.39 o -2 6 1 624.16 613.22 16.35 o -1 6 1 10878.69 11037.46 169.88 o 0 6 1 3.74 2.33 4.80 o 1 6 1 4622.63 4792.45 47.51 o 2 6 1 966.36 898.62 18.59 o 3 6 1 7095.96 7469.29 65.21 o 4 6 1 71.80 52.14 9.57 o 5 6 1 63.23 43.05 15.34 o 6 6 1 630.81 634.89 37.11 o 7 6 1 743.47 694.43 48.26 o 8 6 1 1.63 -39.64 39.64 o -8 7 1 483.22 428.07 54.10 o -7 7 1 125.63 137.68 26.99 o -6 7 1 738.08 714.33 30.01 o -5 7 1 185.57 209.62 20.30 o -4 7 1 1005.15 1024.42 26.94 o -3 7 1 1.10 7.76 10.01 o -2 7 1 1406.74 1458.01 35.52 o -1 7 1 517.68 502.01 14.01 o 0 7 1 59.65 57.98 6.99 o 1 7 1 0.05 -4.50 5.86 o 2 7 1 6.21 -4.69 7.24 o 3 7 1 896.56 915.57 22.40 o 4 7 1 969.87 976.11 25.36 o 5 7 1 3.65 -0.71 14.92 o 6 7 1 53.87 51.76 30.12 o 7 7 1 173.03 107.10 37.70 o 8 7 1 272.69 181.19 46.87 o -8 8 1 61.52 78.62 43.76 o -7 8 1 15.90 3.08 24.66 o -6 8 1 97.48 91.40 21.20 o -5 8 1 872.85 905.97 29.23 o -4 8 1 16.64 3.54 12.87 o -3 8 1 3359.17 3410.61 46.17 o -2 8 1 1414.84 1409.01 25.79 o -1 8 1 215.57 188.77 14.36 o 0 8 1 2292.04 2169.91 24.67 o 1 8 1 709.51 619.03 15.61 o 2 8 1 520.91 496.18 16.42 o 3 8 1 5762.67 5974.42 66.27 o 4 8 1 2775.52 2811.11 43.23 o 5 8 1 1009.14 994.31 29.48 o 6 8 1 334.00 387.70 31.78 o 7 8 1 918.36 805.09 54.63 o 8 8 1 94.30 30.05 42.61 o -8 9 1 341.06 282.71 104.63 o -7 9 1 112.83 176.39 32.14 o -6 9 1 228.59 205.02 25.34 o -5 9 1 148.46 141.39 33.15 o -4 9 1 575.54 548.09 22.70 o -3 9 1 1205.62 1342.16 28.96 o -2 9 1 450.23 384.06 16.55 o -1 9 1 540.88 518.50 15.96 o 0 9 1 2239.67 2526.43 28.31 o 1 9 1 1080.34 1102.63 22.13 o 2 9 1 467.92 516.57 17.38 o 3 9 1 251.77 287.84 17.40 o 4 9 1 760.84 829.65 25.54 o 5 9 1 412.95 458.70 31.87 o 6 9 1 557.26 593.11 37.68 o 7 9 1 10.02 33.28 36.13 o 8 9 1 328.92 372.10 63.87 o -8 10 1 0.03 10.84 43.86 o -7 10 1 16.50 22.99 31.16 o -6 10 1 271.88 285.69 31.01 o -5 10 1 37.51 19.23 17.94 o -4 10 1 604.57 627.42 29.15 o -3 10 1 2224.73 2283.32 38.75 o -2 10 1 4416.85 4505.42 58.09 o -1 10 1 3425.93 3508.11 37.37 o 0 10 1 59.94 39.52 8.02 o 1 10 1 803.16 694.00 18.31 o 2 10 1 593.25 488.50 18.08 o 3 10 1 2440.05 2522.59 54.38 o 4 10 1 717.63 709.20 25.29 o 5 10 1 59.17 45.09 18.67 o 6 10 1 431.92 481.09 36.31 o 7 10 1 1304.30 963.49 56.86 o 8 10 1 6.94 -31.51 43.60 o -8 11 1 285.67 212.57 51.78 o -7 11 1 103.20 105.06 34.26 o -6 11 1 573.33 636.28 37.27 o -5 11 1 319.32 298.88 24.74 o -4 11 1 1366.14 1301.92 32.85 o -3 11 1 800.47 729.10 25.40 o -2 11 1 78.45 76.59 15.89 o -1 11 1 975.71 948.25 41.74 o 0 11 1 26.42 32.88 8.67 o 1 11 1 33.31 5.97 9.84 o 2 11 1 89.77 97.50 13.18 o 3 11 1 603.30 616.89 22.95 o 4 11 1 0.25 -6.27 15.33 o 5 11 1 3.93 -0.87 18.64 o 6 11 1 267.15 264.60 32.32 o 7 11 1 142.51 156.87 43.77 o 8 11 1 254.26 242.92 52.55 o -8 12 1 16.72 13.81 46.69 o -7 12 1 141.68 130.90 35.48 o -6 12 1 52.21 48.07 24.10 o -5 12 1 81.08 74.14 20.97 o -4 12 1 1867.57 1818.99 39.40 o -3 12 1 3085.52 3286.83 49.65 o -2 12 1 2044.38 1977.78 35.28 o -1 12 1 1515.29 1431.23 26.58 o 0 12 1 2017.08 1937.30 27.53 o 1 12 1 49.89 17.82 11.45 o 2 12 1 2839.74 2857.74 59.28 o 3 12 1 274.33 318.66 21.19 o 4 12 1 629.99 640.91 26.47 o 5 12 1 1154.48 1120.52 35.02 o 6 12 1 1128.21 1058.49 44.20 o 7 12 1 96.27 105.67 43.57 o -7 13 1 248.17 218.77 39.70 o -6 13 1 295.09 284.25 31.09 o -5 13 1 878.75 957.12 44.13 o -4 13 1 693.29 681.89 28.70 o -3 13 1 793.79 817.39 27.33 o -2 13 1 18.75 -1.34 13.47 o -1 13 1 964.17 979.50 28.26 o 0 13 1 14.82 -3.16 10.21 o 1 13 1 1.48 1.24 13.12 o 2 13 1 412.48 442.08 21.56 o 3 13 1 46.26 54.02 16.58 o 4 13 1 196.33 205.84 22.21 o 5 13 1 243.77 217.12 25.03 o 6 13 1 179.98 203.54 34.97 o 7 13 1 7.47 25.20 55.12 o -7 14 1 12.36 38.38 42.72 o -6 14 1 265.37 266.17 33.34 o -5 14 1 285.98 273.37 27.96 o -4 14 1 187.41 211.88 23.91 o -3 14 1 783.35 808.95 28.45 o -2 14 1 1540.06 1455.62 37.44 o -1 14 1 798.50 736.66 36.51 o 0 14 1 1412.35 1314.26 24.83 o 1 14 1 198.28 198.97 17.70 o 2 14 1 985.72 1011.15 36.92 o 3 14 1 78.91 82.10 18.77 o 4 14 1 1708.71 1654.46 58.63 o 5 14 1 25.43 29.58 26.98 o 6 14 1 66.58 49.74 50.14 o 7 14 1 94.66 9.98 48.05 o -7 15 1 187.11 215.22 52.64 o -6 15 1 189.15 189.88 51.76 o -5 15 1 2.57 -5.03 24.71 o -4 15 1 197.10 183.73 24.49 o -3 15 1 482.43 544.03 28.47 o -2 15 1 293.49 304.36 24.79 o -1 15 1 490.98 441.15 24.12 o 0 15 1 77.96 59.60 24.76 o 1 15 1 196.55 212.04 18.74 o 2 15 1 24.37 -3.15 16.02 o 3 15 1 612.44 648.02 40.21 o 4 15 1 0.75 18.68 20.81 o 5 15 1 739.85 698.85 33.85 o 6 15 1 79.35 109.90 36.52 o 7 15 1 62.27 96.74 50.64 o -7 16 1 2.64 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