#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:50 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211714.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_2211714_Fobs loop_ _publ_author_name 'da Silva, Luiz Everson' 'Joussef, Antonio Carlos' 'Foro, Sabine' _publ_section_title ; 2-Ethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one ; _journal_coeditor_code AT2191 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o412 _journal_page_last o413 _journal_volume 63 _journal_year 2007 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 32.3470 _cell_length_b 32.3470 _cell_length_c 4.0784 _exptl_crystal_F_000 1692.00 _reflns_d_resolution_high 0.8374 _cod_data_source_file at2191Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LD924(LE63) R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 21919.34 19663.78 666.59 o 0 3 0 51373.66 41424.50 1355.51 o -2 4 0 3688.44 3543.71 42.64 o -4 5 0 11495.63 11233.44 429.28 o -1 5 0 5923.36 5343.05 131.07 o -3 6 0 10310.31 10132.35 229.43 o 0 6 0 41150.94 36330.45 786.14 o -5 7 0 22552.52 21319.96 725.32 o -2 7 0 11769.96 10914.12 264.76 o -7 8 0 6701.57 6215.74 168.46 o -4 8 0 323.15 297.39 20.60 o -1 8 0 136.36 135.67 4.05 o -6 9 0 16225.92 15423.69 502.49 o -3 9 0 8570.86 7727.30 206.18 o 0 9 0 15648.46 16140.65 333.03 o -8 10 0 8005.88 8124.89 321.98 o -5 10 0 22648.48 21390.73 637.77 o -2 10 0 221.87 283.68 10.50 o -10 11 0 9122.80 8469.20 267.94 o -7 11 0 4930.10 4695.57 100.07 o -4 11 0 7377.71 7283.39 202.90 o -1 11 0 2104.36 2149.69 31.92 o -9 12 0 3116.45 2980.61 122.76 o -6 12 0 13550.72 12814.15 281.68 o -3 12 0 16.09 179.54 82.53 o 0 12 0 589.24 484.07 7.20 o -11 13 0 11478.49 11728.96 135.67 o -8 13 0 38209.19 37310.71 1212.39 o -5 13 0 265.28 327.71 22.16 o -2 13 0 15054.68 15610.60 361.91 o -13 14 0 4176.53 4605.57 54.26 o -10 14 0 19200.79 19435.02 451.07 o -7 14 0 1150.61 1307.78 25.18 o -4 14 0 2655.52 2407.57 42.55 o -1 14 0 1418.81 1428.11 24.86 o -12 15 0 2197.41 2012.24 40.98 o -9 15 0 6518.80 6038.73 272.06 o -6 15 0 39992.64 39375.65 1099.71 o -3 15 0 15712.23 15681.67 166.97 o 0 15 0 65.53 135.23 28.90 o -14 16 0 20913.30 20164.25 445.40 o -11 16 0 3539.13 3505.44 99.72 o -8 16 0 45957.49 46897.87 793.31 o -5 16 0 6479.58 6785.91 69.48 o -2 16 0 442.75 514.09 9.55 o -16 17 0 1789.06 1918.75 60.55 o -13 17 0 213.70 176.12 6.30 o -10 17 0 2186.38 2340.99 76.33 o -7 17 0 1375.54 1707.28 35.49 o -4 17 0 24943.32 26400.90 720.50 o -1 17 0 7456.77 7183.88 78.85 o -15 18 0 516.57 445.60 8.54 o -12 18 0 12057.27 11626.54 213.05 o -9 18 0 154.42 213.99 7.11 o -6 18 0 4183.82 4028.85 128.53 o -3 18 0 748.35 996.44 16.87 o 0 18 0 1579.41 1482.46 22.28 o -17 19 0 423.84 411.70 46.92 o -14 19 0 856.02 1002.49 36.71 o -11 19 0 3431.88 3427.35 68.14 o -8 19 0 135.49 126.76 9.13 o -5 19 0 106.81 120.20 19.70 o -2 19 0 5537.80 5644.19 129.76 o -19 20 0 1365.93 1427.51 24.68 o -16 20 0 302.77 357.39 12.89 o -13 20 0 5.82 59.36 6.46 o -10 20 0 36.96 68.95 5.48 o -7 20 0 4182.47 4911.76 99.79 o -4 20 0 339.47 261.38 8.54 o -1 20 0 4385.01 4305.32 87.76 o -18 21 0 417.29 389.99 9.44 o -15 21 0 361.25 295.34 15.27 o -12 21 0 5168.46 5541.00 74.20 o -9 21 0 14340.70 13797.32 174.36 o -6 21 0 124.08 134.61 14.10 o -3 21 0 402.38 374.61 9.95 o 0 21 0 4531.41 4531.72 77.67 o -20 22 0 85.05 97.25 8.60 o -17 22 0 9382.42 9050.36 228.48 o -14 22 0 72.76 47.48 13.58 o -11 22 0 2240.92 2240.00 39.13 o -8 22 0 1377.07 1596.83 40.59 o -5 22 0 19322.12 19477.62 384.73 o -2 22 0 3222.87 3467.91 58.37 o -22 23 0 201.01 233.52 10.42 o -19 23 0 1041.68 967.63 22.80 o -16 23 0 3674.57 3694.80 58.15 o -13 23 0 4013.16 3844.22 80.61 o -10 23 0 1318.21 1445.71 44.79 o -7 23 0 9.91 6.08 8.01 o -4 23 0 85.08 88.58 6.30 o -1 23 0 29.03 40.21 6.75 o -21 24 0 3237.32 3410.88 58.27 o -18 24 0 6381.48 6393.08 261.61 o -15 24 0 1653.71 1686.02 28.79 o -12 24 0 1384.63 1355.09 27.06 o -9 24 0 0.88 -6.07 12.44 o -6 24 0 728.53 777.42 14.84 o -3 24 0 55.63 76.40 7.73 o 0 24 0 3670.36 3668.27 81.63 o -23 25 0 1409.27 1493.02 34.82 o -20 25 0 7231.21 7192.73 158.32 o -17 25 0 4.07 22.91 7.89 o -14 25 0 210.41 178.62 8.54 o -11 25 0 2790.99 2662.00 45.88 o -8 25 0 5237.64 5275.82 84.69 o -5 25 0 7694.75 7559.13 132.75 o -2 25 0 10804.36 11102.08 128.75 o -25 26 0 2610.30 2593.26 80.40 o -22 26 0 482.45 479.25 14.00 o -19 26 0 24686.43 24158.71 257.82 o -16 26 0 1681.15 1594.36 36.95 o -13 26 0 507.77 509.23 13.49 o -10 26 0 331.52 339.30 11.86 o -7 26 0 45.19 19.45 12.11 o -4 26 0 15.88 16.88 7.83 o -1 26 0 141.89 167.00 9.89 o -24 27 0 490.10 552.40 23.71 o -21 27 0 2680.29 2920.63 163.66 o -18 27 0 2136.62 2185.36 37.43 o -15 27 0 64.08 79.14 7.20 o -12 27 0 130.91 117.08 7.20 o -9 27 0 1072.89 972.95 16.64 o -6 27 0 35.95 47.04 10.17 o -3 27 0 1073.29 1037.14 23.97 o 0 27 0 5423.75 5781.42 137.75 o -26 28 0 1199.69 1225.00 32.24 o -23 28 0 4188.71 4168.95 69.97 o -20 28 0 2163.37 2003.00 37.76 o -17 28 0 0.57 20.89 7.86 o -14 28 0 326.32 382.58 25.31 o -11 28 0 1654.25 1614.01 32.50 o -8 28 0 12815.75 12571.73 179.38 o -5 28 0 1128.19 1226.45 21.34 o -2 28 0 3557.62 3671.49 106.07 o -28 29 0 1980.29 2042.46 43.52 o -25 29 0 1333.91 1471.04 26.53 o -22 29 0 724.76 671.52 14.84 o -19 29 0 208.49 205.13 9.89 o -16 29 0 3274.89 3074.85 52.29 o -13 29 0 399.23 451.76 12.14 o -10 29 0 62.20 38.86 23.30 o -7 29 0 490.13 461.72 21.98 o -4 29 0 902.20 950.06 16.79 o -1 29 0 1017.20 1002.02 40.70 o -27 30 0 1624.07 1715.66 55.54 o -24 30 0 12.58 25.79 6.86 o -21 30 0 2.64 -12.87 12.87 o -18 30 0 23.78 27.94 8.13 o -15 30 0 534.22 521.72 19.78 o -12 30 0 358.93 423.65 12.14 o -9 30 0 131.78 118.89 8.88 o -6 30 0 10.72 16.55 10.18 o -3 30 0 118.28 158.98 8.99 o 0 30 0 265.38 240.28 8.57 o -29 31 0 36.63 27.21 7.36 o -26 31 0 1022.19 1011.23 27.39 o -23 31 0 20.80 56.10 11.57 o -20 31 0 983.86 1053.46 18.49 o -17 31 0 744.70 698.51 20.25 o -14 31 0 2140.14 2156.97 36.92 o -11 31 0 848.35 906.55 19.87 o -8 31 0 183.50 188.06 9.44 o -5 31 0 2160.03 2213.35 38.83 o -2 31 0 42.24 58.58 10.32 o -31 32 0 351.12 434.62 11.39 o -28 32 0 926.83 1003.25 20.76 o -25 32 0 1021.38 1078.37 19.34 o -22 32 0 615.00 585.41 13.86 o -19 32 0 264.70 261.79 14.33 o -16 32 0 1432.60 1434.36 25.08 o -13 32 0 1.13 16.01 9.40 o -10 32 0 3737.51 3785.49 63.71 o -7 32 0 1324.64 1450.23 30.25 o -4 32 0 37.72 38.50 10.75 o -1 32 0 1285.95 1417.94 43.38 o -30 33 0 29.81 31.17 8.45 o -27 33 0 6.90 25.06 19.86 o -24 33 0 604.75 678.82 14.39 o -21 33 0 775.88 792.83 16.93 o -18 33 0 208.50 239.69 9.59 o -15 33 0 38.92 70.92 6.75 o -12 33 0 189.30 249.72 9.86 o -9 33 0 1054.95 1066.44 19.29 o -6 33 0 122.85 108.08 7.65 o -3 33 0 65.08 71.36 6.30 o 0 33 0 439.59 454.58 8.57 o -32 34 0 172.12 171.89 7.49 o -29 34 0 129.76 114.56 7.10 o -26 34 0 3709.49 3677.98 117.95 o -23 34 0 2377.69 2357.22 42.14 o -20 34 0 487.73 518.56 12.44 o -17 34 0 167.03 170.51 8.54 o -14 34 0 87.80 106.34 6.76 o -11 34 0 185.23 135.73 8.95 o -8 34 0 1078.93 1139.89 21.97 o -5 34 0 43.16 46.76 6.80 o -2 34 0 7.86 16.75 7.00 o -31 35 0 102.74 97.15 5.85 o -28 35 0 273.83 260.67 13.29 o -25 35 0 86.38 78.28 14.41 o -22 35 0 3.15 -4.86 13.57 o -19 35 0 73.96 64.15 7.65 o -16 35 0 381.24 369.41 11.54 o -13 35 0 142.92 138.19 12.38 o -10 35 0 228.42 234.00 9.04 o -7 35 0 1363.61 1469.75 46.05 o -4 35 0 15.33 12.46 7.42 o -30 36 0 31.49 33.03 5.27 o -27 36 0 51.34 62.04 5.54 o -24 36 0 15.23 10.11 8.26 o -21 36 0 0.93 -11.69 11.69 o -18 36 0 39.82 38.05 5.23 o -15 36 0 537.63 675.06 13.49 o -12 36 0 74.07 94.35 11.77 o -9 36 0 1.29 -1.54 10.73 o -6 36 0 667.34 666.64 18.40 o -26 37 0 450.14 481.71 21.96 o -23 37 0 2042.98 2083.25 35.20 o -20 37 0 667.91 689.95 13.49 o -17 37 0 55.65 81.94 8.59 o -14 37 0 64.41 90.58 6.65 o -11 37 0 227.77 249.95 8.03 o -25 38 0 430.12 478.29 17.92 o -22 38 0 172.26 183.71 7.49 o -19 38 0 860.32 904.70 16.15 o -16 38 0 124.22 123.41 6.53 o -13 38 0 15.58 -6.23 17.92 o -1 1 1 46341.68 42374.13 161.66 o -3 2 1 2394.99 2024.14 56.86 o 0 2 1 14593.45 14635.74 563.19 o -5 3 1 907.92 1070.66 51.41 o -2 3 1 46311.65 44504.71 241.48 o 1 3 1 5713.45 5558.55 206.43 o -7 4 1 1072.98 1206.12 153.46 o -4 4 1 20248.92 20008.23 479.84 o -1 4 1 75338.22 75340.88 354.43 o 2 4 1 2504.92 2314.29 183.45 o -9 5 1 4558.48 4135.78 241.09 o -6 5 1 115.58 120.41 5.45 o -3 5 1 183147.84 166085.06 659.78 o 0 5 1 138909.41 128320.57 7358.90 o 3 5 1 8914.24 8489.34 458.81 o -11 6 1 536.86 445.76 28.43 o -8 6 1 8134.33 7701.77 195.91 o -5 6 1 7638.38 8740.79 101.27 o -2 6 1 110915.13 107839.38 477.51 o 1 6 1 1458.16 1409.51 77.51 o 4 6 1 40734.74 39399.35 2406.62 o -13 7 1 443.56 490.21 30.38 o -10 7 1 4558.13 4557.39 224.73 o -7 7 1 15849.04 15532.49 102.73 o -4 7 1 5106.07 4947.22 77.12 o -1 7 1 3017.49 3586.36 66.99 o 2 7 1 195.79 234.49 6.61 o 5 7 1 4641.88 4735.48 211.10 o -15 8 1 538.39 529.01 11.57 o -12 8 1 31048.23 29636.92 706.52 o -9 8 1 142.86 212.83 6.32 o -6 8 1 3.55 21.03 6.23 o -3 8 1 1859.57 2121.91 52.19 o 0 8 1 350.33 404.75 26.87 o 3 8 1 17.04 85.37 32.72 o 6 8 1 537.28 535.21 47.13 o -17 9 1 68.86 136.22 7.30 o -14 9 1 3775.82 3891.47 79.07 o -11 9 1 2047.73 2107.56 42.96 o -8 9 1 994.34 1013.44 30.38 o -5 9 1 25950.60 27157.90 207.21 o -2 9 1 3431.70 3513.14 70.89 o 1 9 1 799.14 645.88 13.19 o 4 9 1 9972.74 9583.22 661.34 o 7 9 1 28507.96 27642.86 1347.61 o -19 10 1 953.25 991.69 22.50 o -16 10 1 17340.97 17687.78 248.49 o -13 10 1 5.54 2.43 12.85 o -10 10 1 6033.52 5847.29 69.68 o -7 10 1 4943.69 4715.09 84.91 o -4 10 1 180.04 144.11 8.57 o -1 10 1 19715.76 20637.94 188.51 o 2 10 1 18422.38 18715.51 606.43 o 5 10 1 181.00 208.07 33.50 o 8 10 1 80.25 167.97 76.73 o -21 11 1 2141.96 2255.20 95.42 o -18 11 1 8619.02 7921.71 222.40 o -15 11 1 125.27 208.79 7.71 o -12 11 1 18457.21 17836.11 192.01 o -9 11 1 4055.82 3607.40 77.90 o -6 11 1 3052.96 3707.10 77.12 o -3 11 1 683.13 641.09 18.70 o 0 11 1 12704.10 12814.59 744.30 o 3 11 1 94.57 104.47 5.51 o 6 11 1 4130.29 4194.27 135.93 o 9 11 1 6765.20 6436.70 160.86 o -23 12 1 1337.83 1210.53 25.34 o -20 12 1 14.38 27.32 6.61 o 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12152.61 12341.95 163.58 o 0 14 1 7505.70 8027.53 207.98 o 3 14 1 1044.50 1006.89 22.03 o 6 14 1 583.93 573.50 14.19 o 9 14 1 327.91 333.17 12.67 o 12 14 1 7916.14 7304.46 127.51 o -29 15 1 108.02 78.88 12.85 o -26 15 1 6443.21 6270.47 126.97 o -23 15 1 7258.83 6918.94 116.22 o -20 15 1 2476.52 2348.22 49.02 o -17 15 1 5342.83 4866.98 111.78 o -14 15 1 821.25 930.09 28.04 o -11 15 1 1678.33 2220.83 62.32 o -8 15 1 2085.37 2005.84 57.64 o -5 15 1 2038.62 2081.40 59.20 o -2 15 1 2554.37 2928.14 84.13 o 1 15 1 11760.35 12172.13 404.28 o 4 15 1 11695.43 11266.58 364.17 o 7 15 1 2295.52 2215.49 46.82 o 10 15 1 2930.01 2868.23 61.96 o 13 15 1 2636.07 2582.67 54.53 o -31 16 1 600.58 662.61 17.92 o -28 16 1 480.11 463.71 14.87 o -25 16 1 50.48 38.22 31.94 o -22 16 1 3925.15 3537.95 121.91 o -19 16 1 6389.18 6115.69 137.88 o -16 16 1 2836.75 2675.03 87.24 o -13 16 1 621.35 754.04 24.15 o -10 16 1 31.78 58.42 9.35 o -7 16 1 1180.73 1113.14 33.50 o -4 16 1 3345.69 3558.32 93.48 o -1 16 1 2629.67 2742.74 74.78 o 2 16 1 1601.58 1563.78 33.05 o 5 16 1 7421.39 6975.86 336.90 o 8 16 1 3826.77 3685.19 76.56 o 11 16 1 363.24 393.35 17.14 o 14 16 1 159.09 187.36 12.12 o -33 17 1 142.10 144.52 10.47 o -30 17 1 231.31 261.01 12.12 o -27 17 1 3884.91 3661.15 79.27 o -24 17 1 104.98 102.70 31.55 o -21 17 1 363.93 350.60 12.12 o -18 17 1 1076.78 1185.44 27.26 o -15 17 1 1196.67 1231.55 37.39 o -12 17 1 1758.58 1658.42 52.19 o -9 17 1 13704.78 15162.59 197.08 o -6 17 1 1146.52 1103.02 31.94 o -3 17 1 3467.23 3446.15 96.59 o 0 17 1 3988.74 3836.99 102.04 o 3 17 1 2600.39 2697.25 60.86 o 6 17 1 5851.84 5714.98 133.20 o 9 17 1 316.94 334.48 14.87 o 12 17 1 2304.72 2040.89 43.72 o 15 17 1 517.26 478.35 16.52 o -35 18 1 229.81 231.59 10.73 o -32 18 1 1903.64 1736.65 38.56 o -29 18 1 787.96 834.39 37.39 o -26 18 1 5.26 -7.68 31.16 o -23 18 1 743.76 701.72 15.97 o -20 18 1 418.42 379.37 12.12 o -17 18 1 2254.19 2360.27 66.99 o -14 18 1 47.60 41.29 8.57 o -11 18 1 7904.07 7386.94 141.77 o -8 18 1 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15 4 394.87 374.97 14.04 o 4 15 4 32.51 27.91 8.59 o -19 16 4 16.81 28.14 6.61 o -16 16 4 0.89 -13.79 14.53 o -13 16 4 3.48 0.00 21.03 o -10 16 4 73.64 65.43 12.46 o -7 16 4 219.35 166.70 18.70 o -4 16 4 37.94 15.58 27.26 o -1 16 4 0.32 -14.02 14.02 o 2 16 4 58.66 69.76 7.16 o 5 16 4 433.48 409.62 54.14 o -18 17 4 75.42 78.07 8.57 o -15 17 4 433.09 405.84 18.70 o -12 17 4 16.29 31.94 8.57 o -9 17 4 1991.58 1782.28 56.86 o -6 17 4 0.93 8.57 23.37 o -3 17 4 1175.70 1001.75 30.38 o 0 17 4 158.15 167.66 10.47 o 3 17 4 12.79 2.34 12.91 o -17 18 4 135.98 95.55 8.26 o -14 18 4 539.00 472.83 21.03 o -11 18 4 588.11 579.55 22.59 o -8 18 4 97.09 101.27 14.02 o -5 18 4 399.79 361.44 18.70 o -2 18 4 373.99 318.60 17.14 o 1 18 4 7.69 29.29 9.74 o -19 19 4 655.57 596.70 15.42 o -16 19 4 347.08 334.18 16.36 o -13 19 4 33.29 20.25 10.13 o -10 19 4 281.20 232.91 15.58 o -7 19 4 1231.30 992.40 31.16 o -4 19 4 74.10 84.13 11.68 o -1 19 4 89.75 100.72 8.21 o -15 20 4 95.44 64.65 8.57 o -12 20 4 4.12 -2.34 9.35 o -9 20 4 899.33 803.11 24.15 o -6 20 4 619.11 549.17 21.03 o -3 20 4 28.57 10.13 22.59 o -14 21 4 0.90 6.23 8.57 o -11 21 4 268.54 206.43 13.24 o -8 21 4 127.01 107.50 10.91 o -5 21 4 7.56 7.79 15.58 o