#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217002.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_2217002_Fobs loop_ _publ_author_name 'Hu, Zhi-Qiang' 'Yang, Xu-Dong' 'An, Guang-Wei' 'Yang, Zhi' 'Xu, Liang-Zhong' _publ_section_title ; 1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3,5-dimethyl-2-nitrimino-1,2,3,4,5,6-hexahydro-1,3,5-triazine ; _journal_coeditor_code CV2360 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o121 _journal_volume 64 _journal_year 2008 _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 110.532 _cell_angle_gamma 90.000 _cell_length_a 32.8636 _cell_length_b 6.4063 _cell_length_c 13.5692 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file cv2360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yugp-6 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 432.64 _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 6 0 0 58871.56 65976.49 1536.25 o 8 0 0 7701.79 8000.96 124.64 o 10 0 0 23.62 45.91 6.98 o 12 0 0 6765.60 6870.71 113.94 o 14 0 0 349.23 235.01 12.85 o 16 0 0 18425.81 21696.65 447.66 o 18 0 0 5603.09 6494.61 114.79 o 20 0 0 110.49 125.14 12.34 o 22 0 0 495.78 476.60 20.91 o 24 0 0 3458.03 3815.07 194.35 o 26 0 0 818.01 828.07 33.70 o 28 0 0 1604.47 1768.27 42.00 o 30 0 0 2428.84 2656.66 63.13 o 32 0 0 1801.27 2020.12 51.43 o 34 0 0 2846.83 3059.39 99.65 o 36 0 0 329.52 398.71 20.12 o 1 1 0 12619.30 12747.27 195.29 o 3 1 0 13383.50 12502.33 240.60 o 5 1 0 6379.97 6752.04 118.00 o 7 1 0 9258.25 9013.34 89.14 o 9 1 0 7036.52 6822.25 125.73 o 11 1 0 212.21 162.96 14.91 o 13 1 0 1740.71 1621.59 20.68 o 15 1 0 21995.87 24002.16 603.73 o 17 1 0 1076.07 949.45 19.95 o 19 1 0 53.60 40.75 4.17 o 21 1 0 2940.89 3097.87 74.35 o 23 1 0 1477.18 1597.82 53.41 o 25 1 0 7.83 6.71 3.11 o 27 1 0 568.43 573.04 12.53 o 29 1 0 45.85 41.41 7.23 o 31 1 0 674.93 619.59 17.89 o 33 1 0 472.25 517.96 16.49 o 35 1 0 23.43 26.93 9.24 o 0 2 0 5750.99 6419.98 152.12 o 2 2 0 73.83 85.55 4.32 o 4 2 0 4524.79 5094.64 45.59 o 6 2 0 26811.72 29163.34 607.39 o 8 2 0 6838.41 6808.07 63.43 o 10 2 0 960.02 962.23 13.35 o 12 2 0 10.09 10.43 1.67 o 14 2 0 106.53 275.05 6.37 o 16 2 0 8347.30 8332.86 121.11 o 18 2 0 5791.60 5797.54 98.85 o 20 2 0 665.41 631.14 23.72 o 22 2 0 816.83 910.76 30.35 o 24 2 0 864.10 803.23 39.44 o 26 2 0 765.79 674.52 25.81 o 28 2 0 1133.06 1050.35 35.02 o 30 2 0 8.77 12.49 8.22 o 32 2 0 68.99 69.76 12.20 o 34 2 0 31.87 31.10 12.80 o 1 3 0 3120.33 3263.62 38.88 o 3 3 0 3478.88 3623.06 86.39 o 5 3 0 5827.66 6436.33 76.78 o 7 3 0 90.95 128.46 5.72 o 9 3 0 98.83 88.11 6.02 o 11 3 0 4521.99 4833.33 50.63 o 13 3 0 4859.55 4772.59 57.12 o 15 3 0 968.43 925.69 16.58 o 17 3 0 1548.21 1409.46 23.37 o 19 3 0 80.72 69.44 11.70 o 21 3 0 56.71 70.34 12.06 o 23 3 0 1.32 0.48 4.82 o 25 3 0 519.85 597.06 69.58 o 27 3 0 189.15 133.19 16.78 o 29 3 0 475.24 506.41 27.88 o 31 3 0 2.21 5.50 8.52 o 33 3 0 381.61 397.54 25.41 o 0 4 0 823.68 1014.86 29.79 o 2 4 0 3111.03 3256.52 42.34 o 4 4 0 824.00 744.01 16.96 o 6 4 0 1712.17 1849.59 47.04 o 8 4 0 924.03 1034.50 36.70 o 10 4 0 1792.47 1802.32 24.95 o 12 4 0 2286.25 2035.12 29.80 o 14 4 0 9911.13 10129.43 139.09 o 16 4 0 1144.92 1014.42 49.03 o 18 4 0 2937.87 3066.08 79.08 o 20 4 0 990.03 971.75 40.61 o 22 4 0 937.48 949.01 37.41 o 24 4 0 253.09 226.28 21.61 o 26 4 0 81.99 210.66 70.07 o 28 4 0 13.19 13.88 11.54 o 30 4 0 23.49 24.30 12.17 o 1 5 0 39.45 57.65 9.30 o 3 5 0 469.23 651.25 137.99 o 5 5 0 1634.71 1501.92 42.55 o 7 5 0 661.75 962.01 406.68 o 9 5 0 1478.95 1348.49 26.00 o 11 5 0 372.77 758.25 145.70 o 13 5 0 82.81 49.82 10.62 o 15 5 0 1.79 -0.31 3.85 o 17 5 0 3693.10 3750.14 62.20 o 19 5 0 109.15 157.87 43.12 o 21 5 0 135.22 380.04 103.45 o 23 5 0 0.05 9.29 8.69 o 25 5 0 411.92 399.14 30.70 o 27 5 0 720.71 688.49 39.75 o 0 6 0 1039.65 2337.12 105.10 o 2 6 0 1956.04 1927.33 141.03 o 4 6 0 32.38 47.15 10.91 o 6 6 0 37.18 26.79 8.53 o 8 6 0 51.73 37.10 8.27 o 10 6 0 274.79 354.73 31.47 o 12 6 0 1009.65 2194.32 215.47 o 14 6 0 698.03 719.52 47.74 o 16 6 0 9.16 8.76 5.58 o 18 6 0 1.27 4.76 7.49 o 20 6 0 559.43 549.90 50.36 o 22 6 0 126.65 149.63 25.45 o 1 7 0 529.28 802.01 44.81 o 3 7 0 267.41 319.00 34.97 o 5 7 0 0.13 0.06 5.92 o 7 7 0 740.60 746.40 24.37 o 9 7 0 625.76 611.27 26.61 o 11 7 0 158.06 404.19 96.10 o 13 7 0 122.93 85.11 13.70 o -37 1 1 102.31 90.32 13.58 o -35 1 1 6.30 9.55 5.67 o -33 1 1 1253.96 1346.43 37.19 o -31 1 1 570.45 612.74 30.29 o -29 1 1 323.57 325.28 14.27 o -27 1 1 438.44 401.64 13.84 o -25 1 1 1374.73 1368.91 27.89 o -23 1 1 6932.64 7017.16 147.60 o -21 1 1 1594.47 1564.11 47.36 o -19 1 1 4002.90 3837.60 66.89 o -17 1 1 949.60 748.03 12.06 o -15 1 1 9395.42 10370.26 193.21 o -13 1 1 1982.41 1845.64 24.57 o -11 1 1 11294.25 12079.51 149.11 o -9 1 1 1166.84 1138.00 13.16 o -7 1 1 4619.56 4615.43 44.47 o -5 1 1 28007.08 29568.81 335.72 o -3 1 1 1643.73 1605.25 13.34 o -1 1 1 6830.02 7339.43 73.59 o 1 1 1 56155.30 62529.34 1067.60 o 3 1 1 403.39 386.73 19.90 o 5 1 1 32617.54 34275.97 723.73 o 7 1 1 30468.01 32217.43 639.57 o 9 1 1 20583.75 21344.02 354.34 o 11 1 1 2.03 -0.74 2.69 o 13 1 1 989.10 842.08 14.11 o 15 1 1 980.51 1079.43 14.94 o 17 1 1 5105.52 5056.36 132.52 o 19 1 1 1099.79 964.40 13.09 o 21 1 1 5442.25 5456.47 85.12 o 23 1 1 252.01 236.94 7.04 o 25 1 1 342.22 363.13 9.23 o 27 1 1 37.17 23.93 3.11 o 29 1 1 233.91 258.09 8.97 o 31 1 1 611.48 645.69 17.60 o 33 1 1 294.76 334.30 19.12 o 35 1 1 338.25 368.18 20.73 o -36 2 1 100.70 88.16 15.56 o -34 2 1 252.99 326.55 22.99 o -32 2 1 355.54 380.38 40.36 o -30 2 1 116.69 83.21 13.80 o -28 2 1 23.06 26.32 4.29 o -26 2 1 688.46 689.91 14.35 o -24 2 1 1569.46 1435.13 21.33 o -22 2 1 791.75 757.79 13.80 o -20 2 1 4679.16 4528.13 53.52 o -18 2 1 744.23 745.63 13.98 o -16 2 1 0.06 -0.76 2.86 o -14 2 1 1774.85 1794.67 19.24 o -12 2 1 2349.78 2154.26 26.31 o -10 2 1 10396.93 11378.77 128.92 o -8 2 1 6219.26 6472.48 60.95 o -6 2 1 7373.05 7193.25 69.24 o -4 2 1 5088.07 4843.01 48.54 o -2 2 1 12600.21 13418.25 169.37 o 0 2 1 15200.44 14723.02 166.61 o 2 2 1 65.64 106.34 4.07 o 4 2 1 4083.28 3678.39 33.54 o 6 2 1 16678.35 17822.68 265.37 o 8 2 1 328.37 202.52 7.06 o 10 2 1 5375.97 5570.23 69.77 o 12 2 1 16425.15 17460.76 251.64 o 14 2 1 1397.61 1386.22 29.13 o 16 2 1 2498.18 2730.20 51.67 o 18 2 1 21.97 12.36 6.29 o 20 2 1 75.34 68.13 10.14 o 22 2 1 23.34 26.81 8.57 o 24 2 1 40.55 42.54 9.59 o 26 2 1 909.47 912.90 47.70 o 28 2 1 102.58 95.81 12.70 o 30 2 1 39.25 36.14 9.66 o 32 2 1 540.02 511.06 30.11 o 34 2 1 327.58 383.30 22.58 o -33 3 1 10.99 14.83 9.43 o -31 3 1 212.97 203.25 19.46 o -29 3 1 570.06 563.50 28.44 o -27 3 1 62.71 63.12 14.39 o -25 3 1 106.88 85.76 22.27 o -23 3 1 240.23 264.90 18.81 o -21 3 1 13.58 23.29 8.20 o -19 3 1 443.37 469.81 9.50 o -17 3 1 1940.89 1854.35 23.74 o -15 3 1 5331.91 5439.44 84.39 o -13 3 1 346.58 247.73 15.60 o -11 3 1 13070.77 13989.50 161.17 o -9 3 1 2615.71 2581.72 28.75 o -7 3 1 5486.42 5292.17 60.53 o -5 3 1 26566.06 27947.87 394.64 o -3 3 1 1544.88 1392.11 19.92 o -1 3 1 892.79 830.19 13.26 o 1 3 1 3648.09 3468.72 41.47 o 3 3 1 12174.26 12510.91 152.61 o 5 3 1 169.02 199.92 7.84 o 7 3 1 84.04 74.31 5.03 o 9 3 1 2079.46 1974.01 22.29 o 11 3 1 272.38 224.88 9.86 o 13 3 1 839.22 776.88 14.92 o 15 3 1 1703.16 1578.09 33.31 o 17 3 1 2627.76 2521.18 47.18 o 19 3 1 1685.23 1623.14 42.34 o 21 3 1 28.52 19.59 9.19 o 23 3 1 2284.15 2102.09 83.16 o 25 3 1 658.91 627.58 28.57 o 27 3 1 990.23 1155.91 87.66 o 29 3 1 630.97 605.78 29.35 o 31 3 1 8.71 11.60 9.97 o -30 4 1 240.94 226.76 27.11 o -28 4 1 572.79 571.12 34.03 o -26 4 1 22.75 29.47 12.36 o -24 4 1 0.55 16.62 9.79 o -22 4 1 24.60 20.42 3.63 o -20 4 1 286.43 317.76 32.52 o -18 4 1 1863.26 1880.31 35.25 o -16 4 1 1179.67 1215.55 29.92 o -14 4 1 875.38 815.58 36.94 o -12 4 1 3099.68 3040.13 58.21 o -10 4 1 1028.25 945.13 20.40 o -8 4 1 2550.56 2306.04 37.37 o -6 4 1 11547.69 11311.57 146.10 o -4 4 1 71.61 45.02 6.28 o -2 4 1 252.02 229.76 9.94 o 0 4 1 2265.79 2292.55 36.21 o 2 4 1 2329.89 2095.23 30.64 o 4 4 1 511.72 575.00 24.36 o 6 4 1 488.96 489.36 14.43 o 8 4 1 90.89 123.63 6.73 o 10 4 1 966.64 922.99 19.17 o 12 4 1 1507.45 1576.03 26.27 o 14 4 1 713.35 649.90 15.19 o 16 4 1 1259.04 1263.74 95.90 o 18 4 1 2882.61 2785.60 83.28 o 20 4 1 348.86 361.09 56.11 o 22 4 1 143.11 231.91 48.52 o 24 4 1 550.83 610.02 32.26 o 26 4 1 2780.84 2757.28 88.88 o 28 4 1 228.81 284.67 43.10 o 30 4 1 98.74 92.88 18.55 o -27 5 1 3.29 13.33 12.01 o -25 5 1 76.59 68.39 18.28 o -23 5 1 955.09 969.32 23.71 o -21 5 1 426.84 495.48 12.59 o -19 5 1 76.50 64.49 10.94 o -17 5 1 0.39 1.55 3.60 o -15 5 1 473.41 462.00 16.90 o -13 5 1 3375.93 3176.20 48.85 o -11 5 1 367.94 715.15 133.27 o -9 5 1 232.60 190.93 25.37 o -7 5 1 95.51 164.12 49.54 o -5 5 1 9.26 31.82 8.67 o -3 5 1 801.22 987.96 21.63 o -1 5 1 350.06 463.11 106.44 o 1 5 1 691.08 571.88 21.21 o 3 5 1 4278.65 3991.52 145.38 o 5 5 1 366.21 551.98 229.81 o 7 5 1 355.47 414.12 65.02 o 9 5 1 557.48 604.57 23.04 o 11 5 1 1619.46 1697.58 35.06 o 13 5 1 420.24 416.73 13.90 o 15 5 1 26.54 19.00 6.80 o 17 5 1 17.76 30.84 19.68 o 19 5 1 780.36 863.18 35.28 o 21 5 1 4.35 11.93 12.71 o 23 5 1 3.92 237.14 87.87 o 25 5 1 35.18 314.62 129.83 o -22 6 1 381.97 458.92 34.94 o -20 6 1 60.41 50.11 11.20 o -18 6 1 37.07 31.42 11.11 o -16 6 1 587.33 755.70 54.10 o -14 6 1 234.82 293.12 21.82 o -12 6 1 21.45 132.25 49.81 o -10 6 1 229.19 232.47 14.42 o -8 6 1 281.53 286.39 25.30 o -6 6 1 1125.16 1044.20 24.44 o -4 6 1 504.28 776.24 33.97 o -2 6 1 41.90 303.06 98.52 o 0 6 1 753.42 827.88 34.53 o 2 6 1 37.35 325.50 94.33 o 4 6 1 78.27 48.84 15.54 o 6 6 1 30.20 24.83 9.71 o 8 6 1 279.68 330.54 60.52 o 10 6 1 1969.97 2429.30 189.79 o 12 6 1 46.78 83.46 18.67 o 14 6 1 11.82 15.33 7.25 o 16 6 1 12.05 6.28 5.51 o 18 6 1 408.31 482.34 71.75 o 20 6 1 24.03 48.06 22.46 o -15 7 1 6.86 17.34 8.07 o -13 7 1 49.07 69.91 16.20 o -11 7 1 10.84 15.59 7.40 o -9 7 1 14.38 21.37 15.58 o -7 7 1 4.01 6.16 7.48 o -5 7 1 1.83 15.51 7.67 o -3 7 1 79.98 49.50 14.63 o -1 7 1 5.97 11.25 8.20 o 1 7 1 16.75 115.93 58.56 o 3 7 1 1.60 9.39 7.19 o 5 7 1 111.50 89.63 16.06 o 7 7 1 1.67 0.00 4.82 o 9 7 1 544.75 612.31 35.35 o 11 7 1 52.15 64.62 20.23 o 13 7 1 20.56 46.93 20.05 o -38 0 2 39.02 53.72 11.94 o -36 0 2 1474.02 1664.85 84.19 o -34 0 2 2.30 4.05 6.83 o -32 0 2 3.08 -4.97 8.00 o -30 0 2 524.53 522.75 45.49 o -28 0 2 135.96 152.38 15.42 o -26 0 2 664.91 652.41 24.97 o -24 0 2 1811.89 1807.95 68.29 o -22 0 2 8896.41 9064.09 178.54 o -20 0 2 5854.13 6054.68 111.82 o -18 0 2 405.29 428.89 19.83 o -16 0 2 2207.06 2023.97 39.15 o -14 0 2 1472.89 1419.64 29.79 o -12 0 2 101319.90 121075.73 3686.45 o -10 0 2 199.41 250.98 68.25 o -8 0 2 9758.05 10338.34 170.89 o -6 0 2 179.21 174.11 7.30 o -4 0 2 3110.05 3179.21 55.94 o -2 0 2 24559.95 95.12 4.17 o 2 0 2 5047.33 5241.23 67.20 o 4 0 2 5860.40 6289.14 85.50 o 6 0 2 851.87 743.83 11.63 o 8 0 2 22170.44 22508.94 419.18 o 10 0 2 11014.96 11426.84 187.27 o 12 0 2 7250.43 7032.85 223.27 o 14 0 2 792.59 842.90 30.10 o 16 0 2 2354.51 2304.36 39.84 o 18 0 2 8745.54 8984.71 217.45 o 20 0 2 2742.77 2745.44 50.95 o 22 0 2 982.64 1035.07 25.84 o 24 0 2 103.64 74.26 8.59 o 26 0 2 221.99 194.28 12.07 o 28 0 2 408.81 408.18 17.70 o 30 0 2 97.27 57.04 33.32 o 32 0 2 48.80 47.77 8.73 o 34 0 2 219.35 249.64 39.99 o -37 1 2 176.23 187.73 24.72 o -35 1 2 9.54 14.38 7.86 o -33 1 2 129.97 123.76 12.80 o -31 1 2 5.75 7.19 5.77 o -29 1 2 87.23 76.00 9.81 o -27 1 2 2196.44 2211.08 60.22 o -25 1 2 4850.53 4715.08 96.04 o -23 1 2 1648.26 1417.71 65.44 o -21 1 2 253.69 198.69 10.94 o -19 1 2 1228.26 1177.42 22.00 o -17 1 2 2346.18 2344.59 42.94 o -15 1 2 366.49 356.03 16.44 o -13 1 2 7014.19 7294.58 91.53 o -11 1 2 11981.24 12122.29 151.56 o -9 1 2 27.92 56.44 4.01 o -7 1 2 49005.95 54415.59 814.08 o -5 1 2 1038.84 1035.22 17.42 o -3 1 2 1271.26 1244.13 15.51 o -1 1 2 17619.04 18988.98 192.56 o 1 1 2 23107.73 23828.64 342.02 o 3 1 2 34584.75 37216.04 744.37 o 5 1 2 32.03 34.50 2.60 o 7 1 2 7074.10 6774.76 88.07 o 9 1 2 3856.42 3656.49 47.02 o 11 1 2 8441.70 8804.58 129.61 o 13 1 2 723.30 793.58 20.07 o 15 1 2 186.22 248.97 31.04 o 17 1 2 250.94 358.77 10.90 o 19 1 2 2849.94 2655.71 34.32 o 21 1 2 4924.21 4918.77 98.31 o 23 1 2 1735.72 1575.23 24.70 o 25 1 2 389.63 375.15 27.27 o 27 1 2 167.90 166.12 14.70 o 29 1 2 18.55 20.05 8.97 o 31 1 2 0.26 1.14 4.31 o 33 1 2 0.01 3.92 6.96 o -36 2 2 285.18 329.06 38.85 o -34 2 2 67.20 49.97 6.12 o -32 2 2 251.92 274.87 10.76 o -30 2 2 1891.93 1947.36 44.57 o -28 2 2 1632.02 1658.50 45.63 o -26 2 2 665.57 598.92 18.04 o -24 2 2 1166.57 1048.18 19.80 o -22 2 2 730.88 716.89 14.90 o -20 2 2 669.72 636.42 13.85 o -18 2 2 3875.97 4336.07 52.42 o -16 2 2 995.13 994.98 14.40 o -14 2 2 944.36 942.35 13.06 o -12 2 2 1257.75 1583.01 21.30 o -10 2 2 277.11 292.38 7.92 o -8 2 2 4699.32 4619.08 43.93 o -6 2 2 24163.28 26249.71 347.01 o -4 2 2 263.71 378.67 8.62 o -2 2 2 3.17 12.55 3.13 o 0 2 2 638.49 578.17 9.45 o 2 2 2 25.15 12.73 2.61 o 4 2 2 15853.83 15852.20 167.13 o 6 2 2 13643.90 14272.47 146.87 o 8 2 2 773.66 600.70 7.30 o 10 2 2 0.62 3.68 4.12 o 12 2 2 419.92 276.99 12.69 o 14 2 2 16.66 12.30 5.57 o 16 2 2 1863.76 1823.85 36.61 o 18 2 2 2.95 5.37 5.34 o 20 2 2 1290.40 1274.33 33.10 o 22 2 2 2010.59 2035.54 128.87 o 24 2 2 676.34 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