#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208698.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_2208698_Fobs loop_ _publ_author_name 'Sridhar, B.' 'Ravikumar, K.' 'Yathirajan, H. S.' 'Anilkumar, H. G.' 'Narayana, B.' _publ_section_title ; 4-Amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one ; _journal_coeditor_code RZ2007 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1382 _journal_page_last o1383 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.039 _cell_angle_gamma 90.000 _cell_length_a 12.5196 _cell_length_b 6.9535 _cell_length_c 12.5987 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file rz2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MY01m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.61 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 409.18 415.43 4.76 o 3 0 0 48.11 49.65 0.64 o 4 0 0 8731.90 8211.28 327.64 o 5 0 0 545.22 522.13 6.01 o 6 0 0 100.78 98.78 1.29 o 7 0 0 63.05 61.00 0.90 o 8 0 0 669.23 675.30 9.82 o 9 0 0 1856.22 1957.51 25.50 o 10 0 0 194.81 207.87 3.15 o 11 0 0 0.43 0.31 0.29 o 12 0 0 0.03 0.37 0.35 o 13 0 0 35.28 36.27 1.25 o 1 1 0 4800.82 4824.18 71.11 o 2 1 0 1745.54 1997.96 17.03 o 4 1 0 17.57 25.97 0.29 o 5 1 0 398.05 387.47 3.19 o 6 1 0 1040.72 1082.76 8.72 o 7 1 0 52.79 48.90 0.54 o 8 1 0 573.04 603.05 5.30 o 9 1 0 554.74 591.06 6.20 o 10 1 0 0.40 0.65 0.24 o 11 1 0 2.48 2.45 0.24 o 12 1 0 81.02 85.01 1.27 o 13 1 0 32.58 35.41 0.87 o 1 2 0 3596.22 4204.43 33.43 o 2 2 0 21.62 19.23 0.26 o 3 2 0 860.71 920.44 7.91 o 4 2 0 165.03 161.22 1.50 o 5 2 0 157.62 154.22 1.36 o 6 2 0 126.96 133.90 1.22 o 7 2 0 337.27 322.71 6.36 o 8 2 0 142.75 139.14 1.97 o 9 2 0 337.20 331.10 3.34 o 10 2 0 55.80 54.07 0.90 o 11 2 0 42.24 42.74 0.80 o 12 2 0 7.03 5.48 0.35 o 13 2 0 3.31 2.81 0.35 o 1 3 0 78.36 62.60 0.66 o 2 3 0 1037.65 1204.30 9.65 o 3 3 0 236.54 264.79 2.39 o 4 3 0 0.11 0.43 0.13 o 5 3 0 696.81 696.02 6.08 o 6 3 0 1112.75 1087.13 14.31 o 7 3 0 130.16 124.52 1.52 o 8 3 0 248.08 256.42 2.63 o 9 3 0 535.57 533.22 5.19 o 10 3 0 119.10 113.44 1.96 o 11 3 0 20.49 19.05 0.62 o 12 3 0 18.67 19.86 0.67 o 0 4 0 984.38 1001.31 11.45 o 1 4 0 57.73 46.99 0.53 o 2 4 0 76.97 78.21 0.78 o 3 4 0 270.78 267.31 2.48 o 4 4 0 69.61 62.87 0.73 o 5 4 0 93.83 97.96 1.36 o 6 4 0 67.37 79.87 1.13 o 7 4 0 55.59 53.98 0.86 o 8 4 0 30.41 29.04 0.64 o 9 4 0 4.36 5.63 0.37 o 10 4 0 7.24 7.78 0.38 o 11 4 0 26.92 27.09 0.83 o 12 4 0 19.39 21.07 0.72 o 1 5 0 154.10 152.24 1.41 o 2 5 0 59.48 55.74 0.70 o 3 5 0 135.64 127.44 1.56 o 4 5 0 37.22 30.15 0.55 o 5 5 0 287.13 289.01 2.96 o 6 5 0 167.51 163.36 2.02 o 7 5 0 3.34 4.18 0.28 o 8 5 0 13.84 13.62 0.48 o 9 5 0 176.75 177.39 2.26 o 10 5 0 73.28 72.58 1.20 o 0 6 0 254.72 232.11 4.31 o 1 6 0 240.41 234.58 2.47 o 2 6 0 0.32 0.38 0.16 o 3 6 0 371.14 367.93 3.73 o 4 6 0 170.01 167.94 1.89 o 5 6 0 65.11 68.50 1.18 o 6 6 0 24.75 24.52 0.62 o 7 6 0 30.81 34.46 0.74 o 8 6 0 13.40 15.70 0.52 o 9 6 0 0.64 1.31 0.27 o 1 7 0 38.95 43.39 1.14 o 2 7 0 35.82 39.19 0.88 o 3 7 0 18.34 21.41 0.57 o 4 7 0 1.54 1.76 0.25 o 5 7 0 28.54 28.84 0.69 o 6 7 0 25.73 26.75 0.68 o 7 7 0 0.83 1.48 0.28 o 0 8 0 46.56 41.39 1.33 o 1 8 0 37.36 38.59 0.93 o 2 8 0 0.53 0.44 0.28 o 3 8 0 43.13 45.23 1.22 o -14 1 1 1.15 0.88 0.30 o -13 1 1 2.01 1.96 0.30 o -12 1 1 18.65 18.92 0.53 o -11 1 1 19.40 16.24 0.46 o -10 1 1 89.55 80.19 1.13 o -9 1 1 20.75 19.39 0.48 o -8 1 1 16.90 14.02 0.55 o -7 1 1 0.68 1.65 0.08 o -6 1 1 5.25 5.21 0.16 o -5 1 1 36.97 37.18 0.47 o -4 1 1 221.06 234.87 2.09 o -3 1 1 228.23 267.85 2.21 o -2 1 1 27.82 51.59 0.46 o -1 1 1 2363.10 2553.79 20.40 o 0 1 1 0.17 4.81 0.14 o 1 1 1 417.76 482.28 3.90 o 2 1 1 166.82 131.90 1.12 o 3 1 1 29.49 32.07 0.33 o 4 1 1 111.13 117.15 1.04 o 5 1 1 445.37 474.83 3.88 o 6 1 1 47.32 42.53 0.48 o 7 1 1 24.31 23.67 0.35 o 8 1 1 10.66 12.59 0.31 o 9 1 1 24.98 22.48 0.51 o 10 1 1 28.31 25.57 0.85 o 11 1 1 3.03 2.53 0.26 o 12 1 1 0.35 0.22 0.22 o 13 1 1 4.98 6.20 0.44 o -13 2 1 0.12 0.00 0.22 o -12 2 1 1.86 1.68 0.25 o -11 2 1 16.39 17.22 0.50 o -10 2 1 141.11 141.81 2.03 o -9 2 1 148.43 156.51 1.72 o -8 2 1 26.87 24.63 0.44 o -7 2 1 32.75 35.96 0.58 o -6 2 1 446.85 430.25 3.55 o -5 2 1 226.69 249.34 2.10 o -4 2 1 103.78 87.76 0.86 o -3 2 1 26.66 29.70 0.35 o -2 2 1 3442.16 3710.80 29.51 o -1 2 1 3980.83 4375.22 34.76 o 0 2 1 5719.35 6164.02 51.14 o 1 2 1 2361.55 2567.63 21.91 o 2 2 1 183.44 173.14 1.47 o 3 2 1 638.15 643.36 5.21 o 4 2 1 265.35 285.38 2.39 o 5 2 1 164.47 168.26 1.46 o 6 2 1 0.57 1.05 0.10 o 7 2 1 104.77 90.52 2.85 o 8 2 1 66.57 73.11 0.94 o 9 2 1 256.00 245.76 2.56 o 10 2 1 114.91 110.64 1.48 o 11 2 1 1.19 1.16 0.26 o 12 2 1 3.41 2.93 0.37 o -13 3 1 2.80 3.27 0.38 o -12 3 1 0.55 0.43 0.26 o -11 3 1 33.09 32.16 0.72 o -10 3 1 54.39 51.84 0.79 o -9 3 1 3.44 3.29 0.23 o -8 3 1 43.00 41.36 0.74 o -7 3 1 26.03 29.76 0.50 o -6 3 1 77.40 77.81 0.85 o -5 3 1 200.85 201.10 1.89 o -4 3 1 0.27 0.81 0.10 o -3 3 1 250.41 204.28 1.76 o -2 3 1 397.57 372.59 3.08 o -1 3 1 353.65 377.99 3.12 o 0 3 1 682.98 736.14 5.94 o 1 3 1 61.16 63.65 0.62 o 2 3 1 17.80 9.29 0.45 o 3 3 1 213.05 249.80 2.28 o 4 3 1 44.04 49.41 0.58 o 5 3 1 66.10 82.77 0.90 o 6 3 1 189.72 200.32 2.33 o 7 3 1 8.68 10.99 0.33 o 8 3 1 39.41 37.58 0.73 o 9 3 1 29.34 27.82 0.61 o 10 3 1 61.68 60.68 1.00 o 11 3 1 0.91 0.75 0.27 o 12 3 1 2.50 2.83 0.40 o -12 4 1 0.01 0.00 0.27 o -11 4 1 5.00 4.56 0.38 o -10 4 1 7.44 5.99 0.32 o -9 4 1 53.72 52.06 0.89 o -8 4 1 1.98 2.39 0.30 o -7 4 1 8.80 8.96 0.30 o -6 4 1 62.33 59.31 0.80 o -5 4 1 129.74 113.40 2.36 o -4 4 1 147.55 127.07 1.28 o -3 4 1 149.88 145.58 1.44 o -2 4 1 0.01 0.04 0.15 o -1 4 1 5.43 0.06 0.13 o 0 4 1 237.41 336.55 2.83 o 1 4 1 15.32 12.01 0.37 o 2 4 1 3.32 4.20 0.17 o 3 4 1 140.42 127.37 1.27 o 4 4 1 121.18 103.98 1.88 o 5 4 1 185.62 183.91 1.95 o 6 4 1 101.12 99.57 1.33 o 7 4 1 0.63 0.78 0.19 o 8 4 1 2.90 4.34 0.29 o 9 4 1 34.68 31.74 0.69 o 10 4 1 4.32 3.77 0.30 o 11 4 1 0.05 0.01 0.26 o -11 5 1 5.39 5.45 0.37 o -10 5 1 0.59 0.80 0.25 o -9 5 1 0.00 0.00 0.22 o -8 5 1 6.82 6.78 0.34 o -7 5 1 117.38 116.04 1.55 o -6 5 1 172.11 169.49 2.06 o -5 5 1 59.59 65.15 0.88 o -4 5 1 8.24 7.44 0.25 o -3 5 1 0.01 0.10 0.11 o -2 5 1 0.41 1.12 0.16 o -1 5 1 169.61 171.09 1.56 o 0 5 1 39.04 41.06 0.51 o 1 5 1 1.59 0.97 0.16 o 2 5 1 51.76 50.53 0.95 o 3 5 1 13.43 11.23 0.32 o 4 5 1 27.10 24.99 0.49 o 5 5 1 21.19 20.74 0.50 o 6 5 1 1.07 1.89 0.23 o 7 5 1 15.27 16.88 0.50 o 8 5 1 46.51 51.01 1.13 o 9 5 1 11.16 11.23 0.50 o 10 5 1 1.24 1.97 0.28 o -9 6 1 0.54 0.45 0.26 o -8 6 1 0.17 0.00 0.22 o -7 6 1 0.00 0.33 0.21 o -6 6 1 0.22 0.00 0.19 o -5 6 1 54.20 50.45 0.88 o -4 6 1 60.61 59.27 0.87 o -3 6 1 15.28 13.89 0.40 o -2 6 1 6.72 6.29 0.31 o -1 6 1 8.23 8.86 0.57 o 0 6 1 8.31 7.04 0.39 o 1 6 1 27.87 30.41 0.55 o 2 6 1 43.31 49.56 0.76 o 3 6 1 0.05 0.00 0.20 o 4 6 1 68.39 66.67 0.95 o 5 6 1 61.74 60.23 1.01 o 6 6 1 11.27 12.94 0.46 o 7 6 1 0.42 0.05 0.22 o 8 6 1 17.63 18.82 0.59 o 9 6 1 0.76 0.79 0.27 o -7 7 1 13.35 15.07 0.70 o -6 7 1 22.78 20.18 0.71 o -5 7 1 15.37 14.89 0.56 o -4 7 1 0.79 1.21 0.26 o -3 7 1 1.32 0.88 0.24 o -2 7 1 0.00 0.03 0.21 o -1 7 1 2.40 2.50 0.28 o 0 7 1 1.68 1.28 0.26 o 1 7 1 0.23 0.41 0.30 o 2 7 1 1.80 2.05 0.29 o 3 7 1 15.67 11.91 0.41 o 4 7 1 21.78 18.77 0.69 o 5 7 1 11.46 10.87 0.45 o 6 7 1 7.42 7.96 0.41 o -3 8 1 10.44 12.93 0.68 o -2 8 1 7.25 7.47 0.62 o -1 8 1 3.11 4.11 0.39 o 0 8 1 0.15 0.49 0.30 o 1 8 1 26.89 30.01 0.99 o 2 8 1 24.75 24.63 0.75 o -14 0 2 0.12 0.65 0.38 o -13 0 2 10.50 11.61 0.91 o -12 0 2 97.91 98.66 2.20 o -11 0 2 93.58 94.22 1.67 o -10 0 2 0.09 1.30 0.28 o -9 0 2 17.78 18.05 0.98 o -8 0 2 1147.22 1129.36 14.81 o -7 0 2 316.59 332.48 4.10 o -6 0 2 393.22 450.07 5.20 o -5 0 2 33.35 41.43 0.59 o -4 0 2 3999.12 4255.85 47.92 o -3 0 2 1712.33 1962.30 22.15 o -2 0 2 7286.33 6715.45 299.60 o -1 0 2 838.37 880.17 10.42 o 0 0 2 957.16 931.96 10.61 o 1 0 2 2609.04 2723.43 30.69 o 2 0 2 3327.06 3663.91 41.17 o 3 0 2 215.32 251.39 2.94 o 4 0 2 2246.23 2550.93 32.82 o 5 0 2 244.33 289.29 3.43 o 6 0 2 223.30 162.10 2.07 o 7 0 2 223.78 250.16 3.06 o 8 0 2 5.06 8.47 0.42 o 9 0 2 60.53 50.30 2.98 o 10 0 2 150.20 142.77 2.30 o 11 0 2 93.67 97.68 2.20 o 12 0 2 1.66 3.46 0.55 o -14 1 2 21.80 22.09 0.72 o -13 1 2 0.33 0.20 0.23 o -12 1 2 8.00 6.81 0.34 o -11 1 2 361.19 377.34 4.14 o -10 1 2 1663.41 1713.50 17.34 o -9 1 2 157.11 160.92 1.72 o -8 1 2 4.58 2.05 0.12 o -7 1 2 298.98 242.54 2.22 o -6 1 2 459.04 435.60 3.82 o -5 1 2 891.87 967.54 8.29 o -4 1 2 1003.22 1007.90 9.22 o -3 1 2 929.65 913.59 9.40 o -2 1 2 1330.46 1334.00 11.41 o -1 1 2 7258.65 7670.40 155.07 o 0 1 2 44.91 36.69 0.43 o 1 1 2 190.10 194.34 1.62 o 2 1 2 6.87 2.86 0.09 o 3 1 2 3.40 3.23 0.10 o 4 1 2 5496.03 6159.12 48.87 o 5 1 2 2808.18 3160.71 25.15 o 6 1 2 82.87 62.95 0.67 o 7 1 2 76.71 63.27 0.94 o 8 1 2 357.84 363.46 3.31 o 9 1 2 76.00 75.89 0.99 o 10 1 2 3.64 2.82 0.43 o 11 1 2 54.35 57.27 0.97 o 12 1 2 39.82 40.76 0.94 o -14 2 2 2.75 2.96 0.33 o -13 2 2 13.24 15.51 0.51 o -12 2 2 4.66 5.15 0.33 o -11 2 2 97.46 102.48 1.41 o -10 2 2 39.42 36.46 0.70 o -9 2 2 67.93 64.00 0.84 o -8 2 2 188.74 175.63 2.51 o -7 2 2 0.80 0.62 0.10 o -6 2 2 18.76 9.10 0.20 o -5 2 2 1991.92 1803.08 14.42 o -4 2 2 1965.52 1917.34 15.31 o -3 2 2 152.33 151.08 1.30 o -2 2 2 5278.24 5454.29 46.38 o -1 2 2 13365.53 11813.09 161.49 o 0 2 2 1638.58 1527.49 12.22 o 1 2 2 2.16 5.27 0.19 o 2 2 2 1497.91 1450.64 11.61 o 3 2 2 857.52 834.59 6.73 o 4 2 2 192.59 182.15 1.58 o 5 2 2 38.62 41.81 0.48 o 6 2 2 164.96 155.84 1.42 o 7 2 2 295.82 311.96 4.56 o 8 2 2 341.56 344.86 4.48 o 9 2 2 0.30 0.08 0.16 o 10 2 2 52.32 52.64 1.02 o 11 2 2 22.82 23.82 0.68 o 12 2 2 6.50 6.20 0.41 o -13 3 2 19.90 19.89 0.67 o -12 3 2 12.48 10.89 0.63 o -11 3 2 20.95 21.08 0.55 o -10 3 2 360.21 370.16 3.87 o -9 3 2 80.36 80.89 1.04 o -8 3 2 0.28 0.58 0.17 o -7 3 2 59.21 41.75 0.66 o -6 3 2 35.74 23.01 0.41 o -5 3 2 132.50 145.69 1.41 o -4 3 2 134.88 123.90 1.11 o -3 3 2 11.04 1.51 0.12 o -2 3 2 3.05 7.25 0.23 o -1 3 2 415.40 491.65 4.02 o 0 3 2 26.44 11.32 0.25 o 1 3 2 79.03 60.91 0.67 o 2 3 2 20.90 17.77 0.29 o 3 3 2 3.66 4.06 0.12 o 4 3 2 1009.27 1026.70 8.87 o 5 3 2 552.78 557.48 15.39 o 6 3 2 2.31 2.54 0.18 o 7 3 2 100.07 100.05 1.33 o 8 3 2 183.64 178.84 2.18 o 9 3 2 24.46 24.67 0.59 o 10 3 2 1.34 1.31 0.24 o 11 3 2 29.73 30.89 0.82 o -12 4 2 5.09 5.33 0.39 o -11 4 2 26.50 26.36 0.76 o -10 4 2 101.37 104.11 1.47 o -9 4 2 86.57 84.10 1.09 o -8 4 2 81.26 78.35 1.29 o -7 4 2 0.11 0.00 0.13 o -6 4 2 178.06 182.09 2.11 o -5 4 2 944.72 905.75 16.37 o -4 4 2 694.43 704.99 6.18 o -3 4 2 10.09 9.29 0.50 o -2 4 2 2459.73 2574.34 20.53 o -1 4 2 4578.09 4827.65 38.36 o 0 4 2 1793.26 1950.01 15.60 o 1 4 2 79.22 89.45 0.87 o 2 4 2 757.53 743.31 6.51 o 3 4 2 543.69 503.52 8.37 o 4 4 2 226.51 236.61 2.43 o 5 4 2 39.80 43.51 0.65 o 6 4 2 157.81 152.01 1.89 o 7 4 2 233.29 234.28 2.74 o 8 4 2 239.26 235.99 2.79 o 9 4 2 70.70 65.60 1.07 o 10 4 2 1.84 1.99 0.27 o 11 4 2 8.44 9.07 0.48 o -11 5 2 8.02 9.20 0.42 o -10 5 2 18.88 18.89 0.57 o -9 5 2 18.82 17.74 0.52 o -8 5 2 15.88 15.06 0.47 o -7 5 2 234.90 224.74 2.64 o -6 5 2 28.03 26.41 0.54 o -5 5 2 4.32 5.53 0.22 o -4 5 2 0.96 2.24 0.17 o -3 5 2 102.41 110.71 1.80 o -2 5 2 24.85 19.43 0.37 o -1 5 2 158.50 155.39 1.44 o 0 5 2 41.66 41.59 0.71 o 1 5 2 246.63 255.06 2.61 o 2 5 2 150.54 145.49 2.37 o 3 5 2 46.62 41.66 0.79 o 4 5 2 215.37 193.99 2.96 o 5 5 2 134.29 122.68 1.60 o 6 5 2 31.86 30.14 0.69 o 7 5 2 141.82 139.15 2.51 o 8 5 2 253.15 249.16 2.98 o 9 5 2 39.54 40.24 0.85 o 10 5 2 5.41 6.09 0.37 o -10 6 2 13.22 14.05 0.52 o -9 6 2 70.66 77.01 1.24 o -8 6 2 31.93 35.90 0.78 o -7 6 2 35.51 37.65 0.78 o -6 6 2 8.34 7.62 0.36 o -5 6 2 137.52 144.45 2.00 o -4 6 2 92.77 91.85 1.17 o -3 6 2 10.57 9.35 0.38 o -2 6 2 14.69 13.70 0.52 o -1 6 2 511.50 524.87 5.65 o 0 6 2 323.84 332.34 3.38 o 1 6 2 3.75 3.70 0.23 o 2 6 2 2.40 2.18 0.22 o 3 6 2 14.33 15.14 0.42 o 4 6 2 4.41 4.30 0.27 o 5 6 2 38.73 41.38 0.80 o 6 6 2 32.90 33.78 0.76 o 7 6 2 15.57 14.44 0.53 o 8 6 2 42.65 40.98 0.86 o -7 7 2 77.23 79.14 2.28 o -6 7 2 50.92 51.38 1.06 o -5 7 2 7.17 8.48 0.44 o -4 7 2 4.93 4.28 0.36 o -3 7 2 32.58 33.80 0.81 o -2 7 2 0.01 0.24 0.21 o -1 7 2 25.30 24.79 0.65 o 0 7 2 30.98 31.58 0.79 o 1 7 2 41.32 38.38 0.81 o 2 7 2 31.66 28.95 0.64 o 3 7 2 0.09 0.19 0.18 o 4 7 2 30.26 30.32 0.70 o 5 7 2 34.37 32.34 0.80 o 6 7 2 5.69 4.93 0.40 o -3 8 2 0.03 0.00 0.34 o -2 8 2 10.58 9.89 0.51 o -1 8 2 78.54 80.86 1.46 o 0 8 2 53.90 55.99 1.16 o 1 8 2 0.24 0.71 0.28 o 2 8 2 22.68 23.56 1.15 o -14 1 3 0.00 0.00 0.26 o -13 1 3 20.94 21.91 0.59 o -12 1 3 21.79 21.99 0.53 o -11 1 3 27.22 24.69 0.59 o -10 1 3 87.80 81.53 1.13 o -9 1 3 16.65 12.87 0.32 o -8 1 3 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