#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233682.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_2233682_Fobs loop_ _publ_author_name 'El-Brollosy, Nasser R.' 'El-Emam, Ali A.' 'Al-Deeb, Omar A.' 'Ng, Seik Weng' _publ_section_title ; 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione ; _journal_coeditor_code XU5421 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o346 _journal_volume 68 _journal_year 2012 _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 111.813 _cell_angle_gamma 90.000 _cell_length_a 20.4078 _cell_length_b 4.4343 _cell_length_c 22.6285 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file xu5421Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.12 _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 4 0 0 17269.64 15723.97 122.85 o 6 0 0 5654.39 5592.77 76.72 o 8 0 0 9290.90 8691.93 179.99 o 10 0 0 5322.81 5610.60 83.06 o 12 0 0 2511.00 2586.73 87.68 o 14 0 0 1095.04 1325.48 69.38 o 16 0 0 273.36 394.15 41.88 o 18 0 0 1274.03 1265.56 79.10 o 20 0 0 889.77 896.17 70.59 o 22 0 0 45.10 112.55 28.81 o 24 0 0 71.48 112.26 28.14 o 1 1 0 10331.74 9720.57 87.73 o 3 1 0 19955.14 19193.66 153.23 o 5 1 0 2368.13 2334.08 37.31 o 7 1 0 3441.85 3514.96 42.51 o 9 1 0 6407.58 6672.30 67.41 o 11 1 0 1513.26 1595.92 36.94 o 13 1 0 106.51 97.31 13.08 o 15 1 0 454.89 462.27 23.99 o 17 1 0 556.61 526.82 37.00 o 19 1 0 918.97 1012.66 51.59 o 21 1 0 692.52 786.35 80.68 o 23 1 0 5.77 5.80 7.17 o 0 2 0 63.81 70.37 9.58 o 2 2 0 1486.63 1427.99 47.85 o 4 2 0 856.53 785.10 40.54 o 6 2 0 838.33 847.86 23.95 o 8 2 0 1790.11 1748.12 35.09 o 10 2 0 342.51 382.66 21.33 o 12 2 0 739.51 694.07 31.70 o 14 2 0 405.00 127.47 133.49 o 16 2 0 893.15 793.58 66.94 o 18 2 0 0.85 -0.05 9.56 o 20 2 0 1041.79 972.27 82.34 o 22 2 0 125.21 183.56 38.80 o 1 3 0 352.19 376.83 18.81 o 3 3 0 788.79 848.28 27.31 o 5 3 0 0.02 -0.10 4.45 o 7 3 0 843.08 849.15 27.62 o 9 3 0 15.12 104.67 18.28 o 11 3 0 147.74 160.89 13.82 o 13 3 0 938.70 971.90 72.53 o 15 3 0 90.72 128.22 28.42 o 17 3 0 39.65 39.77 17.34 o 19 3 0 13.08 1.59 10.47 o 21 3 0 209.00 285.01 49.39 o 0 4 0 246.30 218.03 24.11 o 2 4 0 189.01 170.38 14.70 o 4 4 0 161.75 193.83 17.48 o 6 4 0 113.96 127.28 14.79 o 8 4 0 1186.53 1146.49 73.70 o 10 4 0 18.65 16.99 11.50 o 12 4 0 23.89 44.11 17.90 o 14 4 0 30.43 22.70 14.26 o 16 4 0 0.18 -15.96 15.96 o 1 5 0 64.48 61.73 14.71 o 3 5 0 2.00 -11.40 11.40 o 5 5 0 0.01 -10.37 10.37 o 7 5 0 22.16 29.20 14.51 o 9 5 0 19.16 -10.68 10.68 o 11 5 0 701.55 724.16 69.66 o -23 1 1 89.47 71.64 15.54 o -21 1 1 205.55 240.02 26.97 o -19 1 1 550.32 555.21 38.28 o -17 1 1 2099.10 2250.45 71.00 o -15 1 1 2715.25 2592.32 56.37 o -13 1 1 0.08 0.52 3.31 o -11 1 1 3070.10 3211.69 52.60 o -9 1 1 3941.04 4332.38 54.51 o -7 1 1 1935.31 1819.50 30.84 o -5 1 1 91.79 106.10 8.21 o -3 1 1 1426.96 1260.03 26.72 o -1 1 1 772.31 705.62 15.42 o 3 1 1 12027.36 11116.67 144.73 o 5 1 1 2132.19 1970.08 25.66 o 7 1 1 3145.31 3141.04 56.69 o 9 1 1 51.15 37.79 5.20 o 11 1 1 90.95 104.73 7.11 o 13 1 1 79.44 90.76 9.36 o 15 1 1 625.81 614.83 23.21 o 17 1 1 884.99 880.55 30.40 o 19 1 1 96.80 111.10 24.38 o 21 1 1 6.93 11.34 26.11 o 23 1 1 0.68 2.70 6.08 o -22 2 1 887.09 1029.52 90.23 o -20 2 1 3.57 6.13 9.70 o -18 2 1 1518.54 1603.55 99.22 o -16 2 1 88.96 40.13 16.80 o -14 2 1 521.98 396.31 69.27 o -12 2 1 849.39 853.12 35.63 o -10 2 1 2774.86 2905.57 59.98 o -8 2 1 16261.96 16529.84 128.34 o -6 2 1 82.35 70.85 6.63 o -4 2 1 315.12 321.19 17.67 o -2 2 1 4182.23 4215.69 79.71 o 0 2 1 494.77 471.20 22.20 o 2 2 1 361.18 338.33 13.13 o 4 2 1 651.00 634.55 37.42 o 6 2 1 228.32 161.28 10.17 o 8 2 1 32.30 20.26 4.11 o 10 2 1 420.08 414.53 21.55 o 12 2 1 247.46 272.52 19.77 o 14 2 1 1414.41 346.75 668.98 o 16 2 1 2.75 10.23 9.81 o 18 2 1 371.30 368.72 49.75 o 20 2 1 82.84 33.00 17.45 o 22 2 1 102.21 151.43 36.44 o -21 3 1 5.04 25.49 17.09 o -19 3 1 7.04 -6.62 10.79 o -17 3 1 92.41 119.21 28.50 o -15 3 1 100.94 149.07 30.77 o -13 3 1 142.47 157.83 15.67 o -11 3 1 2254.46 2403.63 56.09 o -9 3 1 457.94 499.36 23.97 o -7 3 1 894.13 633.85 101.74 o -5 3 1 77.27 80.40 15.53 o -3 3 1 230.53 196.87 22.14 o -1 3 1 168.39 160.96 12.45 o 1 3 1 442.96 408.22 19.25 o 3 3 1 2943.45 2966.93 70.69 o 5 3 1 0.39 0.60 1.28 o 7 3 1 1.26 0.87 2.99 o 9 3 1 195.34 195.04 12.21 o 11 3 1 249.96 242.85 19.17 o 13 3 1 2417.39 2353.29 114.49 o 15 3 1 207.62 227.90 38.17 o 17 3 1 0.72 -15.59 15.59 o 19 3 1 68.42 76.84 26.53 o -18 4 1 201.65 239.93 43.66 o -16 4 1 12.51 12.09 12.65 o -14 4 1 13.99 2.05 10.63 o -12 4 1 32.27 19.65 11.95 o -10 4 1 760.40 744.06 62.16 o -8 4 1 1011.98 991.22 67.87 o -6 4 1 2477.38 2683.07 99.92 o -4 4 1 420.36 450.58 23.74 o -2 4 1 303.90 312.18 22.45 o 0 4 1 9.45 6.01 3.15 o 2 4 1 0.01 -0.82 3.18 o 4 4 1 411.35 394.33 19.19 o 6 4 1 1608.70 1520.66 24.78 o 8 4 1 693.05 700.36 58.34 o 10 4 1 91.62 72.72 21.66 o 12 4 1 227.86 236.71 39.05 o 14 4 1 0.60 -4.62 10.01 o 16 4 1 25.87 5.95 11.81 o -11 5 1 6.35 -13.44 13.44 o -9 5 1 13.95 -0.10 7.31 o -7 5 1 333.94 321.73 41.08 o -5 5 1 20.62 24.63 12.13 o -3 5 1 0.27 -6.18 7.10 o 1 5 1 79.61 76.25 17.10 o 3 5 1 53.54 38.96 14.73 o 5 5 1 2248.32 2482.79 109.77 o 7 5 1 354.23 395.04 46.99 o 9 5 1 338.43 307.47 43.58 o 11 5 1 551.60 565.47 62.43 o -24 0 2 23.88 21.71 18.09 o -22 0 2 171.94 194.67 35.91 o -20 0 2 4.71 13.42 11.30 o -18 0 2 362.98 314.16 38.91 o -16 0 2 1659.13 1703.89 83.96 o -14 0 2 64.45 57.61 25.55 o -12 0 2 6770.97 7315.77 147.13 o -10 0 2 1.09 -0.25 2.90 o -8 0 2 669.13 646.09 25.04 o -6 0 2 5112.66 5411.43 87.93 o -4 0 2 2187.64 1988.27 43.76 o 2 0 2 7132.45 6743.95 65.86 o 4 0 2 7140.90 6307.80 91.33 o 6 0 2 1532.72 1484.12 33.79 o 8 0 2 52.60 72.25 8.62 o 10 0 2 103.33 36.32 61.86 o 12 0 2 1774.43 1633.36 72.26 o 14 0 2 116.12 114.57 21.43 o 16 0 2 8187.49 7920.34 185.52 o 18 0 2 4.08 4.37 8.84 o 20 0 2 205.22 211.03 35.41 o 22 0 2 674.40 695.60 68.38 o -23 1 2 267.25 252.84 29.11 o -21 1 2 44.50 41.58 11.46 o -19 1 2 1776.76 1642.60 64.86 o -17 1 2 1031.61 1046.59 48.41 o -15 1 2 678.18 664.22 28.51 o -13 1 2 4.78 2.54 3.03 o -11 1 2 577.11 639.95 23.41 o -9 1 2 984.43 1030.86 26.47 o -7 1 2 25.02 29.93 2.88 o -5 1 2 1722.49 1728.56 84.39 o -3 1 2 13622.97 12552.78 54.17 o -1 1 2 6408.44 6133.03 42.60 o 3 1 2 3958.61 3683.99 29.03 o 5 1 2 1694.90 1610.90 25.69 o 7 1 2 3067.55 3294.19 46.84 o 9 1 2 116.53 162.38 7.94 o 11 1 2 652.06 628.47 16.35 o 13 1 2 300.04 270.41 14.65 o 15 1 2 4.17 5.62 2.93 o 17 1 2 3700.82 3625.74 92.22 o 19 1 2 58.97 49.54 12.02 o 21 1 2 524.27 522.85 40.25 o 23 1 2 125.91 178.68 24.80 o -22 2 2 477.42 530.68 64.99 o -20 2 2 672.92 693.51 69.37 o -18 2 2 2755.89 2473.17 121.75 o -16 2 2 34.11 20.60 10.06 o -14 2 2 116.42 124.07 24.44 o -12 2 2 115.02 99.17 19.33 o -10 2 2 3097.17 3140.88 54.00 o -8 2 2 47.30 45.34 6.17 o -6 2 2 0.78 5.85 2.10 o -4 2 2 815.56 785.20 26.86 o -2 2 2 627.72 613.46 29.16 o 0 2 2 230.41 246.29 15.17 o 2 2 2 100.72 107.60 6.49 o 4 2 2 28.38 41.01 8.73 o 6 2 2 15.26 14.04 2.80 o 8 2 2 806.10 744.30 24.02 o 10 2 2 199.37 201.45 14.67 o 12 2 2 212.05 202.04 16.67 o 14 2 2 9.85 3.52 6.92 o 16 2 2 276.58 273.07 40.50 o 18 2 2 0.20 13.57 12.36 o 20 2 2 15.79 21.46 14.85 o 22 2 2 21.62 39.05 20.31 o -21 3 2 121.38 132.87 34.75 o -19 3 2 207.84 216.90 40.56 o -17 3 2 79.26 101.46 26.61 o -15 3 2 160.79 136.66 28.78 o -13 3 2 6.30 2.76 4.56 o -11 3 2 253.66 254.32 19.25 o -9 3 2 106.10 140.29 13.56 o -7 3 2 83.33 76.55 14.11 o -5 3 2 593.17 553.30 39.30 o -3 3 2 2513.13 2724.72 77.97 o -1 3 2 102.76 129.92 11.43 o 1 3 2 1707.17 1784.86 38.66 o 3 3 2 872.97 869.77 23.13 o 5 3 2 579.79 548.69 21.79 o 7 3 2 156.50 150.78 24.27 o 9 3 2 863.83 777.26 58.17 o 11 3 2 0.77 -0.27 1.64 o 13 3 2 100.54 94.50 23.74 o 15 3 2 131.70 63.03 21.44 o 17 3 2 8.23 0.50 9.08 o 19 3 2 48.13 37.24 19.53 o -18 4 2 390.41 466.05 60.14 o -16 4 2 141.07 161.12 35.42 o -14 4 2 0.07 9.49 10.53 o -12 4 2 349.12 349.54 44.57 o -10 4 2 1797.44 1794.33 94.71 o -8 4 2 115.90 116.99 23.28 o -6 4 2 1353.75 1205.21 82.76 o -4 4 2 2144.94 2388.19 56.12 o -2 4 2 391.05 400.42 23.00 o 0 4 2 205.58 230.01 19.13 o 2 4 2 945.80 1047.93 71.46 o 4 4 2 1075.04 1048.82 35.77 o 6 4 2 723.84 619.79 34.20 o 8 4 2 1.02 -3.56 7.37 o 10 4 2 79.16 76.49 21.79 o 12 4 2 135.89 142.33 30.62 o 14 4 2 3.71 23.66 15.04 o 16 4 2 100.19 39.55 19.75 o -11 5 2 187.13 176.28 34.18 o -9 5 2 85.59 53.89 18.27 o -7 5 2 26.31 1.62 7.11 o -5 5 2 446.76 422.30 42.73 o -3 5 2 116.67 98.01 19.39 o -1 5 2 191.60 207.69 27.33 o 1 5 2 36.95 21.55 10.39 o 3 5 2 768.21 881.05 63.42 o 5 5 2 368.70 421.98 46.53 o 7 5 2 10.18 23.86 14.48 o 9 5 2 782.00 811.74 72.25 o 11 5 2 0.37 18.69 14.64 o -25 1 3 139.79 144.89 23.70 o -23 1 3 120.91 123.42 20.51 o -21 1 3 61.74 44.33 11.91 o -19 1 3 0.22 1.48 6.28 o -17 1 3 92.51 83.35 13.96 o -15 1 3 227.64 214.43 16.28 o -13 1 3 1629.19 1479.04 48.49 o -11 1 3 869.18 691.86 24.48 o -9 1 3 532.97 583.41 16.04 o -7 1 3 5582.96 5769.36 71.62 o -5 1 3 18339.49 18016.44 65.94 o -3 1 3 11867.61 10931.86 54.91 o -1 1 3 7801.27 8006.31 49.19 o 1 1 3 9672.60 10025.76 87.50 o 3 1 3 9277.48 8916.58 93.37 o 5 1 3 2197.18 2212.53 19.14 o 7 1 3 11867.90 11853.18 60.73 o 9 1 3 4593.33 4755.72 62.56 o 11 1 3 30.02 27.42 4.06 o 13 1 3 1.11 -0.01 2.39 o 15 1 3 4242.51 4210.43 71.56 o 17 1 3 1698.73 1821.31 65.84 o 19 1 3 507.95 534.66 38.35 o 21 1 3 175.11 181.44 24.54 o 23 1 3 0.02 -7.97 7.97 o -24 2 3 20.55 1.46 8.96 o -22 2 3 144.36 181.76 37.64 o -20 2 3 206.68 211.50 39.01 o -18 2 3 462.51 464.64 53.02 o -16 2 3 236.66 211.49 21.24 o -14 2 3 105.33 101.31 21.65 o -12 2 3 1092.81 858.68 231.67 o -10 2 3 163.76 120.66 10.75 o -8 2 3 409.49 407.18 26.58 o -6 2 3 5060.78 5180.61 76.41 o -4 2 3 1468.54 1311.08 24.24 o -2 2 3 11.51 8.46 2.43 o 0 2 3 21.52 14.32 3.59 o 2 2 3 646.35 665.20 37.34 o 4 2 3 950.60 986.96 24.62 o 6 2 3 2029.15 1875.10 86.64 o 8 2 3 5796.17 6134.81 66.14 o 10 2 3 325.38 328.58 18.42 o 12 2 3 240.95 239.93 25.79 o 14 2 3 1805.05 1880.16 84.24 o 16 2 3 52.05 30.85 8.65 o 18 2 3 338.59 391.05 32.30 o 20 2 3 2.40 12.31 13.24 o 22 2 3 55.75 60.52 20.55 o -21 3 3 47.83 58.58 21.85 o -19 3 3 55.99 79.88 24.78 o -17 3 3 1.01 -1.05 6.95 o -15 3 3 525.26 468.79 51.62 o -13 3 3 1091.88 222.99 553.84 o -11 3 3 240.46 257.22 38.77 o -9 3 3 2221.27 2208.82 84.24 o -7 3 3 447.60 391.74 29.09 o -5 3 3 151.65 138.71 15.06 o -3 3 3 1.82 10.53 6.10 o -1 3 3 1.09 1.13 2.89 o 1 3 3 2232.61 2210.42 56.54 o 3 3 3 0.03 42.46 12.93 o 5 3 3 529.87 532.04 32.99 o 7 3 3 0.12 0.99 1.92 o 9 3 3 509.99 590.43 52.02 o 11 3 3 1520.33 1529.54 88.56 o 13 3 3 166.65 179.33 33.04 o 15 3 3 51.69 39.73 20.76 o 17 3 3 214.58 222.16 41.43 o 19 3 3 27.16 17.99 14.93 o -18 4 3 8.34 61.66 23.59 o -16 4 3 12.10 -13.79 13.79 o -14 4 3 45.44 39.87 18.37 o -12 4 3 48.54 39.58 16.40 o -10 4 3 1320.79 1322.91 80.18 o -8 4 3 1516.06 1458.14 78.97 o -6 4 3 26.30 25.14 6.12 o -4 4 3 688.20 720.37 24.57 o -2 4 3 24.41 18.64 5.33 o 0 4 3 120.96 108.11 11.43 o 2 4 3 85.89 88.70 10.30 o 4 4 3 0.02 -5.02 5.02 o 6 4 3 1146.72 1102.78 133.57 o 8 4 3 216.25 241.20 36.04 o 10 4 3 410.55 437.53 51.15 o 12 4 3 221.11 239.37 40.92 o 14 4 3 436.78 442.24 57.09 o 16 4 3 73.75 58.84 24.13 o -13 5 3 243.58 227.49 39.19 o -11 5 3 21.77 -2.00 8.18 o -9 5 3 71.46 69.91 20.35 o -7 5 3 284.64 257.96 34.98 o -5 5 3 2.37 0.56 7.96 o -1 5 3 165.56 140.03 23.47 o 1 5 3 55.64 29.30 12.92 o 3 5 3 605.64 618.57 54.60 o 5 5 3 5.19 10.02 8.70 o 7 5 3 1271.38 1257.10 86.83 o 9 5 3 1199.59 1184.21 88.39 o 11 5 3 526.07 575.54 65.30 o -24 0 4 83.83 123.97 29.51 o -22 0 4 240.04 288.94 42.66 o -20 0 4 1425.47 1456.36 88.63 o -18 0 4 10.70 14.27 9.58 o -16 0 4 5.76 5.88 7.83 o -14 0 4 15905.58 17185.17 178.22 o -12 0 4 86.54 91.45 17.14 o -10 0 4 10859.22 11448.76 118.75 o -8 0 4 4849.64 4939.73 98.70 o -6 0 4 136.17 142.34 14.64 o -4 0 4 416.77 358.69 18.34 o -2 0 4 21078.87 19532.49 121.00 o 0 0 4 35554.48 34055.35 157.34 o 2 0 4 10125.49 9519.05 92.54 o 4 0 4 723.05 778.65 27.61 o 6 0 4 6529.20 6194.33 69.37 o 8 0 4 1450.11 1391.81 39.24 o 10 0 4 225.18 180.50 47.65 o 12 0 4 1875.48 1851.57 78.78 o 14 0 4 7821.36 7290.25 170.40 o 16 0 4 1266.89 1229.56 75.82 o 18 0 4 17.16 22.65 11.27 o 20 0 4 106.75 93.30 24.55 o 22 0 4 290.72 598.45 65.72 o -25 1 4 0.47 -16.83 16.83 o -23 1 4 81.01 97.23 18.41 o -21 1 4 138.19 85.03 24.56 o -19 1 4 551.60 547.70 37.06 o -17 1 4 0.22 -1.37 11.79 o -15 1 4 1310.11 1301.13 39.90 o -13 1 4 6.04 3.70 2.83 o -11 1 4 567.06 584.60 18.90 o -9 1 4 821.17 763.61 18.98 o -7 1 4 2589.52 2684.44 31.89 o -5 1 4 8597.22 8791.65 45.03 o -3 1 4 29214.81 28079.41 93.63 o -1 1 4 23075.11 21961.69 84.76 o 1 1 4 158.40 184.72 9.24 o 3 1 4 1565.73 1673.78 29.74 o 5 1 4 7715.29 7926.05 45.07 o 7 1 4 8027.96 8294.08 53.84 o 9 1 4 1216.05 1316.93 24.32 o 11 1 4 0.06 -0.80 1.89 o 13 1 4 99.36 87.43 8.79 o 15 1 4 805.01 763.90 40.62 o 17 1 4 238.78 220.13 23.45 o 19 1 4 254.45 272.64 38.74 o 21 1 4 4.67 -12.42 12.42 o -24 2 4 0.07 -10.63 13.93 o -22 2 4 351.44 422.35 56.07 o -20 2 4 764.47 781.67 72.42 o -18 2 4 4.34 -7.50 10.27 o -16 2 4 1221.93 1079.22 74.83 o -14 2 4 73.38 83.18 20.35 o -12 2 4 923.18 206.02 437.57 o -10 2 4 60.28 51.42 7.26 o -8 2 4 0.01 0.65 0.96 o -6 2 4 385.22 367.28 12.96 o -4 2 4 1138.31 1125.81 33.64 o -2 2 4 2990.25 2946.68 41.36 o 0 2 4 0.50 1.83 1.98 o 2 2 4 827.07 833.82 32.78 o 4 2 4 23.95 25.97 4.53 o 6 2 4 1612.99 1676.98 43.07 o 8 2 4 44.04 79.48 17.56 o 10 2 4 592.61 612.57 50.64 o 12 2 4 247.25 190.09 20.58 o 14 2 4 247.43 211.14 19.07 o 16 2 4 33.17 23.42 7.60 o 18 2 4 6.73 5.36 6.72 o 20 2 4 54.75 85.86 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