#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231656.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_2231656_Fobs loop_ _publ_author_name 'Mereiter, Kurt' _publ_section_title ; A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine ; _journal_coeditor_code PK2336 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2321 _journal_page_last o2322 _journal_volume 67 _journal_year 2011 _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 91.883 _cell_angle_gamma 90.000 _cell_length_a 9.0388 _cell_length_b 12.1196 _cell_length_c 27.8204 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8455 _[local]_cod_data_source_file pk2336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '1424 P21/n, cocrystal triflusulfuron-methyl/triazine amine (1/1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.27 _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 39974.74 41988.15 624.76 o 4 0 0 925.43 1105.40 44.92 o 6 0 0 6737.15 6035.76 119.67 o 8 0 0 33.95 15.76 44.90 o 10 0 0 36.88 157.24 81.73 o 2 1 0 12746.28 12157.54 132.85 o 3 1 0 491.95 415.23 32.96 o 4 1 0 315.14 338.45 24.36 o 5 1 0 669.05 738.60 29.99 o 6 1 0 75.22 114.33 26.74 o 7 1 0 2561.47 2267.88 53.60 o 8 1 0 78.56 63.52 32.43 o 9 1 0 143.64 131.90 36.30 o 10 1 0 608.90 622.50 51.47 o 0 2 0 8585.18 9183.02 147.10 o 1 2 0 1369.63 1245.90 30.80 o 2 2 0 432.73 388.52 20.94 o 3 2 0 328.26 303.73 21.72 o 4 2 0 4710.65 4342.30 63.32 o 5 2 0 1.04 18.09 23.45 o 6 2 0 1318.40 1445.80 40.76 o 7 2 0 792.65 842.96 38.14 o 8 2 0 308.95 256.78 37.86 o 9 2 0 109.87 100.64 40.95 o 10 2 0 4.21 35.11 68.27 o 1 3 0 176.07 245.93 16.44 o 2 3 0 26554.51 27181.50 315.83 o 3 3 0 349.95 384.55 22.66 o 4 3 0 1109.31 1461.62 36.60 o 5 3 0 6018.12 5761.45 79.85 o 6 3 0 1907.90 1864.19 46.15 o 7 3 0 2174.88 2066.06 52.39 o 8 3 0 800.96 785.82 41.77 o 9 3 0 250.08 263.26 50.15 o 10 3 0 61.11 31.28 58.93 o 0 4 0 8886.50 8879.10 149.01 o 1 4 0 125.11 71.52 18.18 o 2 4 0 204.84 268.91 18.28 o 3 4 0 41.13 41.03 18.32 o 4 4 0 392.33 594.21 29.85 o 5 4 0 5980.42 5906.15 81.41 o 6 4 0 134.81 159.81 27.11 o 7 4 0 512.05 581.67 41.71 o 8 4 0 144.68 203.97 46.54 o 9 4 0 689.42 803.95 69.03 o 10 4 0 98.92 140.43 62.93 o 1 5 0 6730.85 6539.40 101.91 o 2 5 0 1490.77 1244.64 40.68 o 3 5 0 89.04 187.21 23.14 o 4 5 0 1865.73 2450.03 61.73 o 5 5 0 1492.35 1595.80 71.43 o 6 5 0 223.37 308.39 37.90 o 7 5 0 50.76 121.81 39.46 o 8 5 0 35.94 21.96 45.24 o 9 5 0 385.93 420.49 65.49 o 10 5 0 40.27 -10.34 225.81 o 0 6 0 137.99 321.37 33.30 o 1 6 0 15.95 20.03 20.50 o 2 6 0 5513.86 5356.53 72.49 o 3 6 0 602.41 601.15 25.73 o 4 6 0 1576.54 1664.50 44.51 o 5 6 0 2191.32 2024.75 59.54 o 6 6 0 1522.92 1584.40 59.27 o 7 6 0 190.64 104.51 45.16 o 8 6 0 4.89 54.54 47.51 o 9 6 0 31.43 -62.84 62.84 o 1 7 0 12.88 31.97 21.61 o 2 7 0 3943.98 3995.36 61.03 o 3 7 0 274.04 311.56 34.80 o 4 7 0 145.83 211.31 36.61 o 5 7 0 232.41 235.55 39.60 o 6 7 0 3.21 76.23 40.50 o 7 7 0 21.56 7.33 45.65 o 8 7 0 146.82 131.16 62.72 o 9 7 0 221.33 133.84 67.74 o 0 8 0 1239.74 1414.02 55.55 o 1 8 0 300.59 324.86 26.15 o 2 8 0 51.25 19.67 22.61 o 3 8 0 993.54 942.59 70.06 o 4 8 0 318.53 270.62 39.51 o 5 8 0 48.22 37.92 38.59 o 6 8 0 265.63 378.75 50.82 o 7 8 0 109.05 135.03 50.74 o 8 8 0 958.17 1094.40 99.82 o 1 9 0 247.94 281.75 28.90 o 2 9 0 1824.33 1819.17 58.02 o 3 9 0 25.76 -0.57 35.54 o 4 9 0 1727.05 1666.80 63.66 o 5 9 0 250.05 277.08 45.64 o 6 9 0 332.59 395.51 66.22 o 7 9 0 28.57 -18.16 62.84 o 8 9 0 55.62 -5.58 68.33 o 0 10 0 1860.17 2103.31 71.51 o 1 10 0 473.10 569.46 44.75 o 2 10 0 590.38 514.45 43.08 o 3 10 0 966.72 1176.72 77.22 o 4 10 0 406.20 259.12 51.22 o 5 10 0 7.99 150.79 50.03 o 6 10 0 256.74 190.56 54.89 o 7 10 0 0.05 -34.39 68.70 o 1 11 0 14.69 -36.40 39.03 o 2 11 0 1762.67 1890.19 67.47 o 3 11 0 7.31 33.30 40.99 o 4 11 0 756.98 793.90 58.85 o 5 11 0 46.72 28.37 68.63 o 6 11 0 178.54 210.49 69.80 o 0 12 0 266.02 264.80 80.99 o 1 12 0 6.34 -41.28 41.28 o 2 12 0 0.26 -19.09 43.63 o 3 12 0 162.99 105.93 45.16 o 4 12 0 17.74 20.04 46.81 o 5 12 0 27.76 61.41 66.58 o 1 13 0 30.07 37.65 57.85 o 2 13 0 0.40 -48.85 48.85 o 3 13 0 0.77 48.38 48.59 o 4 13 0 328.89 383.95 60.59 o 0 14 0 420.40 570.03 100.30 o 1 14 0 131.74 147.91 66.18 o 2 14 0 15.16 -42.37 63.40 o -9 0 1 637.25 735.53 61.80 o -7 0 1 74.48 140.84 41.60 o -5 0 1 777.53 748.80 42.90 o -3 0 1 2916.65 2713.08 64.31 o 3 0 1 330.81 279.54 34.33 o 5 0 1 1750.56 1527.14 57.84 o 7 0 1 201.22 156.58 42.32 o 9 0 1 0.81 -1.01 85.60 o -10 1 1 241.13 272.35 64.71 o -9 1 1 0.80 -28.16 34.69 o -8 1 1 67.73 93.49 32.87 o -7 1 1 872.14 910.24 38.15 o -6 1 1 1712.50 1828.72 45.47 o -5 1 1 54.17 133.11 24.14 o -4 1 1 3063.07 3306.42 53.15 o -2 1 1 14806.12 13430.28 152.88 o -1 1 1 10756.90 7754.55 298.85 o 1 1 1 3273.48 2918.24 98.56 o 2 1 1 1785.43 1600.74 69.57 o 3 1 1 518.38 531.59 23.29 o 4 1 1 683.01 576.74 26.48 o 5 1 1 11.20 34.43 23.14 o 6 1 1 913.60 933.53 34.56 o 7 1 1 1703.62 1517.58 43.78 o 8 1 1 160.94 201.51 33.92 o 9 1 1 2.39 3.15 49.62 o 10 1 1 416.69 374.61 52.50 o -10 2 1 208.99 48.15 64.78 o -9 2 1 188.86 256.48 48.13 o -8 2 1 1684.70 1683.53 50.30 o -7 2 1 117.53 128.61 30.49 o -6 2 1 1105.54 1216.13 38.13 o -5 2 1 555.94 605.79 29.26 o -4 2 1 1477.44 1624.28 48.84 o -3 2 1 31.30 3.86 19.49 o -1 2 1 124.74 104.11 17.78 o 1 2 1 2581.91 2140.75 35.64 o 2 2 1 12497.12 11814.78 142.47 o 3 2 1 1191.34 1105.04 30.13 o 4 2 1 1837.55 2234.70 93.26 o 5 2 1 1157.31 1240.17 36.03 o 6 2 1 13.95 41.05 26.03 o 7 2 1 14.19 2.24 29.17 o 8 2 1 720.34 722.64 43.59 o 9 2 1 1055.68 1086.87 53.85 o 10 2 1 657.16 748.56 79.92 o -10 3 1 13.71 2.78 58.15 o -9 3 1 40.28 18.79 49.40 o -8 3 1 0.00 2.73 40.03 o -7 3 1 1003.71 1076.35 39.84 o -6 3 1 580.53 699.60 32.69 o -5 3 1 1267.99 1683.99 41.78 o -3 3 1 237.51 255.78 20.39 o -2 3 1 11803.14 12084.03 231.82 o -1 3 1 6766.83 6233.14 81.36 o 0 3 1 10578.45 11781.06 134.36 o 1 3 1 2480.08 2521.13 42.73 o 2 3 1 11515.18 11124.21 187.69 o 3 3 1 4962.33 4796.02 64.79 o 4 3 1 1562.37 1883.60 101.94 o 5 3 1 74.70 306.19 31.17 o 6 3 1 952.49 946.92 35.15 o 7 3 1 2674.39 2576.73 62.06 o 8 3 1 68.15 61.93 38.04 o 9 3 1 2824.23 2649.41 83.68 o 10 3 1 35.84 -56.86 56.86 o -10 4 1 86.51 115.64 56.91 o -9 4 1 373.09 388.51 63.96 o -8 4 1 305.43 349.58 49.44 o -7 4 1 22.99 15.26 36.91 o -6 4 1 246.74 269.53 28.32 o -4 4 1 1579.34 1669.86 38.65 o -3 4 1 571.96 669.32 41.66 o -2 4 1 237.11 230.25 23.56 o -1 4 1 3326.89 3131.91 44.53 o 0 4 1 87.10 187.49 26.70 o 1 4 1 2453.52 2354.54 50.41 o 2 4 1 2071.64 2122.78 43.41 o 3 4 1 1231.99 1260.14 36.00 o 4 4 1 592.49 669.72 27.38 o 5 4 1 66.55 277.22 30.92 o 6 4 1 25.66 23.04 28.31 o 7 4 1 1821.31 1761.76 52.99 o 8 4 1 524.63 619.98 52.20 o 9 4 1 163.22 125.89 49.63 o 10 4 1 61.41 13.53 61.30 o -10 5 1 24.35 49.63 128.13 o -9 5 1 0.10 1.83 52.72 o -8 5 1 1068.67 1158.72 75.09 o -7 5 1 3301.71 2973.44 76.06 o -6 5 1 3223.91 2954.47 70.95 o -5 5 1 255.93 392.93 26.56 o -4 5 1 5990.55 6302.87 83.46 o -3 5 1 4508.73 4565.48 64.31 o -2 5 1 6733.48 6658.39 80.11 o -1 5 1 364.97 430.46 24.68 o 0 5 1 1676.57 1661.86 36.67 o 1 5 1 548.62 619.36 30.94 o 2 5 1 4076.07 3859.80 80.80 o 3 5 1 8.28 29.23 31.17 o 4 5 1 178.64 216.38 25.73 o 5 5 1 213.17 292.39 36.63 o 6 5 1 3.41 49.75 35.37 o 7 5 1 541.70 642.85 69.64 o 8 5 1 1132.89 1217.71 62.53 o 9 5 1 34.81 133.35 60.84 o -9 6 1 85.68 106.82 65.68 o -8 6 1 761.12 864.43 73.77 o -7 6 1 193.35 216.52 47.06 o -6 6 1 514.03 566.30 42.51 o -5 6 1 1001.85 1035.02 49.17 o -4 6 1 307.55 423.05 33.96 o -3 6 1 127.38 134.21 29.12 o -2 6 1 196.20 135.55 20.36 o -1 6 1 163.42 192.95 24.93 o 0 6 1 3565.50 3418.80 72.51 o 1 6 1 20.32 7.85 20.30 o 2 6 1 2971.25 2986.97 49.08 o 3 6 1 275.69 277.22 25.90 o 4 6 1 3720.93 4204.92 71.27 o 5 6 1 1.14 77.45 49.30 o 6 6 1 450.56 446.15 56.02 o 7 6 1 562.07 600.05 51.12 o 8 6 1 1879.87 2065.97 75.02 o 9 6 1 0.21 -5.10 60.24 o -9 7 1 74.01 55.27 68.13 o -8 7 1 35.60 36.30 65.70 o -7 7 1 351.11 369.59 50.98 o -6 7 1 719.41 773.33 48.90 o -5 7 1 40.18 49.67 36.93 o -4 7 1 555.54 560.65 41.13 o -3 7 1 17.13 -7.62 23.51 o -2 7 1 3456.32 3426.66 55.16 o -1 7 1 58.59 15.77 21.61 o 0 7 1 5894.49 6550.67 87.07 o 1 7 1 289.50 310.99 24.29 o 2 7 1 1363.32 1597.77 44.00 o 3 7 1 234.73 247.02 28.21 o 4 7 1 96.17 35.02 30.81 o 5 7 1 108.42 157.62 36.83 o 6 7 1 1308.23 1181.59 61.08 o 7 7 1 28.46 53.82 45.33 o 8 7 1 4.45 -26.09 52.39 o 9 7 1 233.20 197.44 70.63 o -8 8 1 0.04 62.65 65.18 o -7 8 1 0.40 -20.34 59.43 o -6 8 1 385.75 454.83 48.53 o -5 8 1 0.12 11.72 39.52 o -4 8 1 12.57 25.25 35.99 o -3 8 1 876.20 758.56 42.72 o -2 8 1 976.75 955.25 31.61 o -1 8 1 200.57 202.82 25.37 o 0 8 1 420.06 558.83 28.82 o 1 8 1 685.43 771.37 30.66 o 2 8 1 63.13 101.36 23.37 o 3 8 1 535.17 449.69 59.00 o 4 8 1 95.27 44.39 36.56 o 5 8 1 803.66 715.61 52.04 o 6 8 1 72.73 27.98 54.31 o 7 8 1 44.28 10.06 49.92 o 8 8 1 57.19 126.48 66.52 o -8 9 1 113.83 176.00 76.73 o -7 9 1 0.46 46.96 64.05 o -6 9 1 310.55 315.32 53.17 o -5 9 1 182.92 159.42 54.69 o -4 9 1 140.12 157.99 39.93 o -3 9 1 2.97 -21.15 35.13 o -2 9 1 8.32 -9.54 34.20 o -1 9 1 1506.02 1470.15 42.01 o 0 9 1 996.14 1030.73 39.80 o 1 9 1 3203.60 3323.31 58.97 o 2 9 1 120.86 74.54 35.08 o 3 9 1 26.04 -5.42 35.75 o 4 9 1 27.61 75.86 38.75 o 5 9 1 50.39 51.32 46.47 o 6 9 1 117.57 121.73 50.28 o 7 9 1 95.93 13.25 64.18 o 8 9 1 35.72 21.34 68.56 o -7 10 1 94.10 22.98 65.12 o -6 10 1 13.03 -56.29 90.98 o -5 10 1 1418.63 1438.14 103.73 o -4 10 1 39.08 38.30 40.30 o -3 10 1 457.62 475.83 50.62 o -2 10 1 121.51 74.74 38.71 o -1 10 1 85.43 93.20 32.43 o 0 10 1 43.35 30.46 28.88 o 1 10 1 1203.15 1172.84 48.44 o 2 10 1 133.96 74.70 38.08 o 3 10 1 27.80 38.43 39.38 o 4 10 1 66.52 13.27 39.40 o 5 10 1 8.56 -7.73 47.98 o 6 10 1 16.98 96.18 53.01 o 7 10 1 46.60 71.50 68.77 o -6 11 1 113.08 127.25 68.19 o -5 11 1 9.01 -34.26 50.17 o -4 11 1 268.68 259.13 53.24 o -3 11 1 0.89 3.82 40.87 o -2 11 1 95.22 96.12 42.39 o -1 11 1 136.76 125.87 42.14 o 0 11 1 155.93 113.51 38.09 o 1 11 1 43.90 50.46 38.20 o 2 11 1 167.21 119.13 64.74 o 3 11 1 797.13 590.01 59.25 o 4 11 1 152.48 168.67 44.98 o 5 11 1 111.56 -51.11 51.11 o 6 11 1 2.30 -10.66 66.52 o -5 12 1 407.44 432.90 71.39 o -4 12 1 629.74 668.30 61.92 o -3 12 1 439.47 433.06 77.35 o -2 12 1 2301.69 2087.47 74.67 o -1 12 1 67.65 -1.70 43.71 o 0 12 1 0.01 -51.66 51.66 o 1 12 1 540.20 471.43 47.27 o 2 12 1 18.14 13.95 43.59 o 3 12 1 724.11 728.62 53.45 o 4 12 1 626.11 606.26 60.82 o 5 12 1 834.56 870.23 100.96 o -4 13 1 24.67 -62.71 62.71 o -3 13 1 28.67 9.94 47.93 o -2 13 1 465.63 409.71 53.02 o -1 13 1 162.60 187.02 60.55 o 0 13 1 74.55 56.80 58.96 o 1 13 1 1375.21 1450.30 78.74 o 2 13 1 28.68 31.35 49.68 o 3 13 1 10.52 -31.21 48.94 o 4 13 1 0.78 -32.61 54.88 o -2 14 1 73.26 75.32 65.10 o -1 14 1 173.86 139.87 74.91 o 0 14 1 1326.17 1635.44 86.13 o 1 14 1 0.55 -62.09 62.09 o 2 14 1 260.46 198.85 66.84 o -10 0 2 957.54 1065.94 72.67 o -8 0 2 568.17 700.49 55.30 o -6 0 2 1090.49 1271.48 54.19 o -4 0 2 6236.48 5840.75 108.72 o -2 0 2 39905.11 42895.00 638.20 o 2 0 2 18489.03 18372.11 277.46 o 4 0 2 1362.57 1412.58 52.72 o 6 0 2 203.76 139.69 37.71 o 8 0 2 1080.35 1200.86 62.85 o 10 0 2 176.08 164.32 82.78 o -10 1 2 81.93 67.08 57.20 o -9 1 2 828.36 817.10 44.08 o -8 1 2 74.26 81.16 32.68 o -7 1 2 1205.60 1279.20 41.56 o -6 1 2 125.09 137.45 26.62 o -5 1 2 19.55 40.81 23.21 o -4 1 2 171.79 118.92 22.40 o -3 1 2 842.17 667.50 24.35 o -2 1 2 1931.87 1854.01 34.13 o -1 1 2 2990.96 2021.13 109.41 o 1 1 2 16.86 28.00 12.00 o 2 1 2 8635.53 8340.71 94.03 o 3 1 2 2840.41 2600.69 44.06 o 4 1 2 2701.25 2468.58 46.02 o 5 1 2 355.48 435.68 28.88 o 6 1 2 228.45 300.35 28.04 o 7 1 2 368.64 432.61 33.31 o 8 1 2 422.60 366.02 39.23 o 9 1 2 3.89 -10.08 39.46 o 10 1 2 70.12 1.92 66.72 o -10 2 2 140.65 167.65 60.82 o -9 2 2 556.95 540.62 49.15 o -8 2 2 219.27 284.95 35.29 o -7 2 2 250.44 260.34 31.44 o -6 2 2 1001.38 1068.65 36.46 o -5 2 2 441.10 521.89 28.29 o -4 2 2 7236.16 7603.37 95.27 o -3 2 2 1248.72 1113.10 29.47 o -2 2 2 69965.61 68480.86 791.13 o -1 2 2 68.75 100.07 15.18 o 0 2 2 321.38 394.36 16.53 o 1 2 2 121.80 115.84 16.17 o 2 2 2 589.67 759.64 42.30 o 3 2 2 2549.79 2439.56 46.53 o 4 2 2 277.90 483.15 26.88 o 5 2 2 519.54 586.27 39.29 o 6 2 2 286.68 343.16 29.10 o 7 2 2 0.02 9.94 28.83 o 8 2 2 432.26 358.47 41.78 o 9 2 2 3980.46 3831.08 86.17 o 10 2 2 260.65 253.46 59.49 o -10 3 2 285.10 231.91 63.84 o -9 3 2 47.38 51.59 55.67 o -8 3 2 47.22 75.11 40.72 o -7 3 2 1390.50 1517.32 46.06 o -6 3 2 243.94 314.64 28.68 o -5 3 2 2289.62 2284.35 46.56 o -4 3 2 13863.12 14407.10 165.39 o -3 3 2 58.81 85.39 18.98 o -2 3 2 29308.90 28557.56 336.20 o -1 3 2 1575.02 1537.01 39.82 o 0 3 2 28600.30 29403.69 317.33 o 1 3 2 1988.78 1668.72 44.32 o 2 3 2 13745.07 13011.71 240.05 o 3 3 2 189.73 326.82 41.20 o 4 3 2 132.37 117.10 23.40 o 5 3 2 998.45 1150.74 34.19 o 6 3 2 1361.62 1368.16 39.47 o 7 3 2 1927.35 1967.69 55.30 o 8 3 2 1177.17 1197.75 52.72 o 9 3 2 2147.81 2255.92 78.80 o 10 3 2 16.07 -31.75 50.19 o -10 4 2 134.93 143.60 66.24 o -9 4 2 48.04 67.55 88.86 o -8 4 2 567.13 700.49 49.27 o -7 4 2 989.89 1113.43 50.66 o -6 4 2 1834.45 1959.15 46.95 o -5 4 2 1698.02 1697.12 41.19 o -4 4 2 1024.52 1145.84 35.28 o -3 4 2 1774.74 1734.15 38.51 o -2 4 2 799.33 768.64 28.49 o -1 4 2 203.09 396.85 20.46 o 0 4 2 12324.90 12860.25 145.78 o 1 4 2 2835.34 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