#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222864.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_2222864_Fobs loop_ _publ_author_name 'Wu, Xiao-Ai' 'Yin, Ping' 'He, Ling' 'Li, Zi-Cheng' 'Huang, Wen-Cai' _publ_section_title ; (E)-Methyl 2,6-dichloro-N-cyanobenzimidate ; _journal_coeditor_code RZ2343 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1837 _journal_volume 65 _journal_year 2009 _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 128.490 _cell_angle_gamma 90.000 _cell_length_a 21.1990 _cell_length_b 8.5477 _cell_length_c 15.0052 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8247 _[local]_cod_data_source_file rz2343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YP C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.20 _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 2 0 0 1969.83 1575.82 9.44 o 4 0 0 7149.40 6082.53 15.67 o 6 0 0 704.39 703.98 11.50 o 8 0 0 17193.01 15712.67 255.24 o 10 0 0 21065.56 18044.63 77.83 o 12 0 0 151.32 143.82 9.52 o 14 0 0 298.50 326.00 14.68 o 16 0 0 391.55 339.24 17.16 o 18 0 0 59.65 42.19 11.33 o 20 0 0 431.74 503.77 25.25 o 1 1 0 2584.60 2680.93 12.72 o 3 1 0 915.95 822.53 9.13 o 5 1 0 1017.36 935.49 12.12 o 7 1 0 12.96 11.64 6.77 o 9 1 0 147.09 122.60 7.57 o 11 1 0 477.44 460.37 14.25 o 13 1 0 245.60 216.49 11.78 o 15 1 0 3.78 12.51 11.97 o 17 1 0 7.91 4.74 14.78 o 19 1 0 9.51 18.10 10.22 o 0 2 0 62567.15 65689.13 392.81 o 2 2 0 358.60 340.17 7.21 o 4 2 0 15919.13 14278.26 198.61 o 6 2 0 1684.31 1473.80 17.58 o 8 2 0 963.96 1017.00 16.98 o 10 2 0 2868.33 2519.59 30.07 o 12 2 0 971.38 903.39 20.68 o 14 2 0 574.07 552.43 18.19 o 16 2 0 36.11 28.92 15.67 o 18 2 0 18.16 25.58 17.86 o 1 3 0 2195.33 2481.09 22.10 o 3 3 0 18.50 7.16 6.22 o 5 3 0 215.38 219.11 7.78 o 7 3 0 635.98 658.52 14.00 o 9 3 0 1978.81 1876.11 26.26 o 11 3 0 367.38 302.75 12.48 o 13 3 0 255.44 228.95 21.05 o 15 3 0 54.34 38.21 16.89 o 17 3 0 0.66 0.01 17.24 o 19 3 0 94.40 76.47 26.54 o 0 4 0 1256.61 1423.63 18.45 o 2 4 0 2372.16 2196.53 23.49 o 4 4 0 248.35 239.71 9.11 o 6 4 0 29.23 0.27 10.86 o 8 4 0 1928.31 1983.04 27.62 o 10 4 0 1.41 2.50 12.54 o 12 4 0 902.64 914.96 24.10 o 14 4 0 16.40 16.30 14.18 o 16 4 0 1.13 0.01 16.06 o 18 4 0 55.10 72.22 12.42 o 1 5 0 732.34 776.88 18.09 o 3 5 0 146.38 110.82 7.76 o 5 5 0 212.87 241.44 10.93 o 7 5 0 214.03 228.20 10.98 o 9 5 0 205.66 234.91 12.06 o 11 5 0 29.69 20.55 15.12 o 13 5 0 88.62 114.43 11.90 o 15 5 0 39.81 25.60 16.84 o 17 5 0 17.26 15.20 19.24 o 0 6 0 2147.47 2140.93 29.88 o 2 6 0 753.25 742.74 18.05 o 4 6 0 731.93 706.67 18.07 o 6 6 0 0.11 0.01 13.94 o 8 6 0 0.11 13.04 7.46 o 10 6 0 115.93 130.48 13.17 o 12 6 0 489.14 504.78 20.87 o 14 6 0 3.75 0.01 17.25 o 16 6 0 25.24 21.82 18.97 o 1 7 0 298.96 239.92 19.14 o 3 7 0 111.27 118.72 17.91 o 5 7 0 11.04 0.84 14.75 o 7 7 0 48.41 69.38 16.21 o 9 7 0 16.60 20.59 16.20 o 11 7 0 6.79 10.78 16.61 o 13 7 0 13.02 23.27 17.99 o 0 8 0 152.48 143.92 12.22 o 2 8 0 78.69 58.88 10.50 o 4 8 0 178.24 164.47 13.37 o 6 8 0 87.05 108.00 11.61 o 8 8 0 76.10 40.35 21.56 o 10 8 0 66.82 58.25 12.32 o 12 8 0 11.04 5.07 17.78 o 1 9 0 85.37 56.64 18.80 o 3 9 0 36.98 41.11 10.94 o 5 9 0 8.96 0.01 18.61 o 7 9 0 72.86 60.30 22.74 o 9 9 0 35.01 0.01 23.22 o 0 10 0 46.47 11.22 20.37 o 2 10 0 2.24 0.01 19.73 o 4 10 0 32.89 26.33 19.70 o -19 1 1 20.02 21.11 15.70 o -17 1 1 553.81 574.56 26.50 o -15 1 1 64.44 37.92 15.49 o -13 1 1 127.14 118.10 8.89 o -11 1 1 1513.05 1201.50 25.24 o -9 1 1 141.43 138.99 6.99 o -7 1 1 13005.66 11854.01 47.79 o -5 1 1 3873.33 4096.13 23.11 o -3 1 1 10142.23 10457.93 125.09 o -1 1 1 12002.19 14301.21 129.53 o 1 1 1 6761.25 6317.07 90.75 o 3 1 1 635.81 608.02 8.95 o 5 1 1 8890.70 8527.08 39.18 o 7 1 1 47.19 20.35 8.15 o 9 1 1 2044.07 2157.82 30.62 o 11 1 1 1564.59 1334.46 28.15 o 13 1 1 224.72 225.69 18.67 o 15 1 1 503.90 520.50 28.09 o 17 1 1 18.78 20.82 14.78 o 19 1 1 1.48 17.16 18.05 o -20 2 1 36.49 62.40 12.57 o -18 2 1 456.07 423.59 18.82 o -16 2 1 141.05 133.92 11.89 o -14 2 1 156.40 128.00 10.39 o -12 2 1 250.45 240.52 10.96 o -10 2 1 398.49 376.87 11.82 o -8 2 1 7470.37 6663.28 41.48 o -6 2 1 635.59 602.24 10.99 o -4 2 1 95.08 120.56 5.22 o -2 2 1 5035.62 5367.88 25.52 o 0 2 1 6786.72 7061.58 28.21 o 2 2 1 23096.27 20476.20 222.81 o 4 2 1 351.43 286.01 7.60 o 6 2 1 1835.59 1797.03 20.42 o 8 2 1 71.48 47.27 5.82 o 10 2 1 536.64 485.25 14.26 o 12 2 1 2456.91 2312.71 34.09 o 14 2 1 159.51 146.82 11.60 o 16 2 1 96.94 95.97 17.09 o 18 2 1 2.54 3.61 17.82 o -19 3 1 63.53 71.43 20.69 o -17 3 1 30.02 50.25 14.67 o -15 3 1 12.31 12.58 14.95 o -13 3 1 232.71 237.14 12.68 o -11 3 1 383.83 339.92 13.48 o -9 3 1 358.20 330.52 11.43 o -7 3 1 386.85 401.51 10.79 o -5 3 1 164.64 182.44 7.34 o -3 3 1 777.83 913.82 14.75 o -1 3 1 4267.05 4603.22 29.44 o 1 3 1 1673.56 1818.13 19.37 o 3 3 1 6.63 6.88 3.68 o 5 3 1 965.15 935.75 17.77 o 7 3 1 264.45 276.37 13.56 o 9 3 1 48.43 48.24 12.12 o 11 3 1 22.58 11.74 12.87 o 13 3 1 88.56 95.63 14.62 o 15 3 1 147.39 170.81 18.53 o 17 3 1 65.39 4.07 21.18 o -18 4 1 143.49 137.77 14.53 o -16 4 1 109.03 87.45 11.77 o -14 4 1 562.29 509.91 19.09 o -12 4 1 300.05 264.49 12.94 o -10 4 1 17.84 14.96 11.44 o -8 4 1 622.71 680.33 15.85 o -6 4 1 365.13 354.16 10.77 o -4 4 1 2514.96 2778.93 26.72 o -2 4 1 11521.53 12726.64 55.66 o 0 4 1 2671.18 2759.70 27.74 o 2 4 1 135.76 107.85 6.50 o 4 4 1 5.29 5.28 9.18 o 6 4 1 3441.95 3307.33 32.81 o 8 4 1 514.33 459.82 14.18 o 10 4 1 540.45 492.63 16.39 o 12 4 1 1138.34 1103.85 26.39 o 14 4 1 79.09 60.28 18.71 o 16 4 1 115.29 109.63 13.04 o -17 5 1 7.36 7.73 17.36 o -15 5 1 1.43 0.01 16.70 o -13 5 1 205.36 228.42 13.78 o -11 5 1 1.00 24.54 12.47 o -9 5 1 197.43 246.68 11.98 o -7 5 1 548.40 593.21 20.97 o -5 5 1 1309.35 1498.36 26.48 o -3 5 1 104.25 99.12 12.13 o -1 5 1 610.92 792.36 19.04 o 1 5 1 8.34 0.01 10.42 o 3 5 1 34.93 25.63 12.31 o 5 5 1 1134.04 1130.60 24.06 o 7 5 1 395.58 427.56 19.67 o 9 5 1 482.87 542.56 22.19 o 11 5 1 105.66 127.88 17.41 o 13 5 1 52.30 9.08 17.82 o 15 5 1 3.00 8.04 16.78 o -16 6 1 1.17 0.01 19.65 o -14 6 1 706.03 684.92 24.09 o -12 6 1 10.58 8.64 16.96 o -10 6 1 51.89 30.10 16.03 o -8 6 1 26.89 46.49 8.99 o -6 6 1 1062.30 1142.62 28.48 o -4 6 1 98.24 82.17 8.76 o -2 6 1 255.71 214.22 10.97 o 0 6 1 25.97 26.91 13.64 o 2 6 1 6.96 18.78 8.08 o 4 6 1 260.18 271.90 13.57 o 6 6 1 43.08 1.89 15.23 o 8 6 1 182.78 166.54 13.30 o 10 6 1 17.05 4.66 17.36 o 12 6 1 71.76 67.84 11.55 o 14 6 1 39.27 29.98 17.84 o -15 7 1 0.73 0.01 19.18 o -13 7 1 17.55 19.86 18.69 o -11 7 1 168.54 209.82 21.19 o -9 7 1 676.49 760.84 29.24 o -7 7 1 19.03 24.13 8.12 o -5 7 1 37.90 37.17 16.44 o -3 7 1 122.48 102.06 17.02 o -1 7 1 45.04 35.96 16.55 o 1 7 1 239.52 187.87 18.41 o 3 7 1 50.68 27.96 14.23 o 5 7 1 82.64 73.30 16.69 o 7 7 1 24.95 20.12 15.54 o 9 7 1 5.05 17.00 16.00 o 11 7 1 4.47 0.01 18.62 o 13 7 1 9.47 28.74 18.52 o -12 8 1 4.68 0.01 20.44 o -10 8 1 182.77 172.97 15.71 o -8 8 1 76.49 56.18 22.72 o -6 8 1 0.02 8.83 15.10 o -4 8 1 5.91 12.22 15.21 o -2 8 1 406.14 355.22 16.15 o 0 8 1 87.67 92.57 17.28 o 2 8 1 642.19 611.53 20.16 o 4 8 1 124.41 130.76 11.26 o 6 8 1 137.28 131.02 12.77 o 8 8 1 18.64 29.99 16.04 o 10 8 1 31.40 1.77 20.26 o -9 9 1 87.33 125.43 20.43 o -7 9 1 58.75 66.25 18.50 o -5 9 1 4.45 0.01 16.55 o -3 9 1 6.64 0.01 17.64 o -1 9 1 10.06 14.48 15.80 o 1 9 1 0.01 0.01 16.42 o 3 9 1 1.21 0.01 16.59 o 5 9 1 19.93 0.01 18.38 o 7 9 1 27.06 41.44 10.99 o -4 10 1 33.83 4.43 20.87 o -2 10 1 13.27 0.01 19.30 o 0 10 1 17.94 0.61 18.69 o 2 10 1 7.69 9.32 18.16 o 4 10 1 6.06 0.01 19.70 o -20 0 2 209.50 248.46 25.23 o -18 0 2 283.78 252.76 22.35 o -16 0 2 3333.30 3248.77 52.04 o -14 0 2 362.04 351.94 13.03 o -12 0 2 757.26 607.68 14.95 o -10 0 2 2981.79 3350.60 29.23 o -8 0 2 3248.46 3038.27 23.81 o -2 0 2 17066.48 16408.53 135.88 o 0 0 2 10223.37 10333.76 116.27 o 2 0 2 10473.95 9603.17 137.93 o 4 0 2 83636.34 70997.78 514.42 o 6 0 2 646.63 615.30 12.38 o 8 0 2 4.62 0.01 9.24 o 10 0 2 3414.50 2939.06 41.32 o 12 0 2 268.72 295.41 15.35 o 14 0 2 2672.50 2776.92 53.65 o 16 0 2 35.95 40.30 14.45 o 18 0 2 228.27 325.93 26.89 o -21 1 2 0.86 5.60 16.80 o -19 1 2 138.63 96.44 21.37 o -17 1 2 16.31 0.46 14.59 o -15 1 2 13.06 16.92 11.43 o -13 1 2 309.82 324.16 15.22 o -11 1 2 680.21 655.37 14.45 o -9 1 2 1587.53 1564.19 18.92 o -7 1 2 2986.32 2883.31 22.14 o -5 1 2 598.81 672.06 9.25 o -3 1 2 3993.21 4697.98 21.10 o -1 1 2 4259.52 4245.11 18.94 o 1 1 2 1187.40 1082.65 10.97 o 3 1 2 7763.33 7112.05 33.43 o 5 1 2 2413.60 2399.12 25.34 o 7 1 2 155.42 144.08 10.91 o 9 1 2 100.67 68.60 12.78 o 11 1 2 17.32 16.33 13.11 o 13 1 2 19.58 27.24 12.32 o 15 1 2 77.71 85.45 18.18 o 17 1 2 27.31 3.55 20.57 o -20 2 2 55.35 43.21 19.57 o -18 2 2 4.43 20.88 13.19 o -16 2 2 1466.20 1319.64 28.39 o -14 2 2 2.55 0.01 12.83 o -12 2 2 136.91 126.88 6.75 o -10 2 2 7214.58 7266.28 32.79 o -8 2 2 701.23 692.89 21.14 o -6 2 2 5934.59 6515.54 212.40 o -4 2 2 2003.11 2270.61 17.70 o -2 2 2 53064.14 55097.56 405.56 o 0 2 2 8628.25 8001.15 32.83 o 2 2 2 1694.38 1421.85 15.21 o 4 2 2 1358.93 1137.39 15.73 o 6 2 2 2383.84 2255.42 25.37 o 8 2 2 2430.79 2228.70 28.01 o 10 2 2 2884.89 2547.90 34.44 o 12 2 2 3.72 12.75 11.50 o 14 2 2 600.46 626.27 21.45 o 16 2 2 56.64 31.55 19.97 o -19 3 2 99.51 96.14 19.97 o -17 3 2 220.91 210.47 21.34 o -15 3 2 835.55 851.39 29.64 o -13 3 2 0.22 0.01 12.39 o -11 3 2 0.05 0.01 10.98 o -9 3 2 18.80 8.15 9.57 o -7 3 2 1467.42 1534.89 21.75 o -5 3 2 3583.35 4067.87 30.52 o -3 3 2 1631.13 2076.69 21.09 o -1 3 2 44.62 30.29 7.58 o 1 3 2 232.16 286.07 7.95 o 3 3 2 4564.91 4355.20 31.96 o 5 3 2 6304.16 6136.61 41.48 o 7 3 2 140.72 127.41 12.28 o 9 3 2 173.09 200.82 14.32 o 11 3 2 16.13 14.88 14.15 o 13 3 2 77.82 101.08 15.48 o 15 3 2 67.29 62.74 18.38 o 17 3 2 43.28 35.21 22.01 o -20 4 2 1.74 5.16 17.06 o -18 4 2 13.49 22.00 17.01 o -16 4 2 0.01 1.47 13.98 o -14 4 2 303.76 338.02 15.85 o -12 4 2 361.29 326.35 14.45 o -10 4 2 109.33 138.92 9.20 o -8 4 2 277.42 295.47 10.63 o -6 4 2 65.80 54.06 6.32 o -4 4 2 4150.54 4448.17 33.67 o -2 4 2 3268.79 3814.30 20.22 o 0 4 2 99.98 96.06 4.64 o 2 4 2 3434.90 3274.32 69.53 o 4 4 2 188.90 215.80 5.52 o 6 4 2 2199.44 2149.46 19.19 o 8 4 2 61.88 55.05 8.19 o 10 4 2 589.36 540.81 18.65 o 12 4 2 108.17 111.87 20.02 o 14 4 2 11.50 18.92 14.85 o 16 4 2 150.34 157.67 15.51 o -19 5 2 11.29 25.11 16.28 o -17 5 2 86.59 57.28 20.21 o -15 5 2 256.95 290.15 22.75 o -13 5 2 0.56 0.01 15.37 o -11 5 2 0.03 8.49 12.80 o -9 5 2 375.83 391.23 17.40 o -7 5 2 125.52 156.80 12.49 o -5 5 2 0.79 5.37 9.63 o -3 5 2 0.09 0.01 10.69 o -1 5 2 517.38 502.55 16.89 o 1 5 2 90.15 63.45 10.65 o 3 5 2 1660.26 1607.85 24.30 o 5 5 2 1086.70 1034.36 26.37 o 7 5 2 3.17 0.01 12.67 o 9 5 2 42.56 57.19 15.88 o 11 5 2 0.12 0.01 15.84 o 13 5 2 12.55 20.69 15.86 o 15 5 2 1.24 9.28 16.43 o -16 6 2 68.43 102.79 12.39 o -14 6 2 23.86 31.60 18.39 o -12 6 2 51.74 47.42 10.66 o -10 6 2 26.70 12.08 16.45 o -8 6 2 404.46 399.91 16.19 o -6 6 2 1005.93 1046.74 22.07 o -4 6 2 188.95 205.19 10.85 o -2 6 2 359.65 334.63 18.73 o 0 6 2 240.26 234.01 11.75 o 2 6 2 286.89 319.59 13.39 o 4 6 2 1372.53 1374.95 25.64 o 6 6 2 543.55 504.63 18.48 o 8 6 2 154.51 166.26 12.30 o 10 6 2 16.41 4.51 14.83 o 12 6 2 16.94 37.68 10.73 o 14 6 2 72.31 74.95 14.24 o -15 7 2 160.89 138.20 16.99 o -13 7 2 192.88 289.91 25.27 o -11 7 2 138.76 126.86 21.62 o -9 7 2 237.61 226.75 23.52 o -7 7 2 48.80 56.02 15.25 o -5 7 2 483.53 505.61 22.65 o -3 7 2 20.52 55.23 13.78 o -1 7 2 20.98 1.96 14.57 o 1 7 2 208.71 249.24 18.72 o 3 7 2 0.37 0.01 14.21 o 5 7 2 99.86 82.98 15.76 o 7 7 2 24.93 16.06 16.88 o 9 7 2 20.37 0.01 21.22 o 11 7 2 3.73 18.23 15.12 o -14 8 2 36.42 64.07 12.56 o -12 8 2 89.51 71.52 20.99 o -10 8 2 106.12 107.50 13.20 o -8 8 2 73.24 92.45 12.22 o -6 8 2 77.30 91.52 11.13 o -4 8 2 227.33 178.26 14.08 o -2 8 2 73.48 96.06 16.65 o 0 8 2 106.78 99.22 11.41 o 2 8 2 32.96 33.97 9.78 o 4 8 2 35.87 39.39 10.99 o 6 8 2 3.98 0.01 15.69 o 8 8 2 9.22 28.29 15.37 o 10 8 2 9.05 24.71 10.33 o -11 9 2 2.41 14.80 17.90 o -9 9 2 2.85 0.01 21.31 o -7 9 2 1.36 0.01 17.47 o -5 9 2 0.01 8.87 15.05 o -3 9 2 5.97 8.70 16.47 o -1 9 2 57.51 50.59 10.42 o 1 9 2 120.20 104.38 20.48 o 3 9 2 1.45 17.58 15.55 o 5 9 2 0.52 11.89 17.13 o 7 9 2 56.02 35.97 19.83 o -6 10 2 5.08 0.02 18.45 o -4 10 2 6.00 0.01 19.61 o -2 10 2 34.60 75.33 18.19 o 0 10 2 86.90 69.22 21.15 o 2 10 2 34.74 39.81 18.96 o -21 1 3 77.34 69.90 18.62 o -19 1 3 7.78 9.67 15.68 o -17 1 3 962.47 928.22 32.77 o -15 1 3 59.47 43.33 14.24 o -13 1 3 1591.22 1254.63 27.01 o -11 1 3 16.19 0.01 9.98 o -9 1 3 3019.43 2993.80 25.45 o -7 1 3 11314.99 11470.02 45.73 o -5 1 3 639.67 901.97 12.50 o -3 1 3 4132.06 4519.49 26.44 o -1 1 3 3.36 0.64 6.46 o 1 1 3 1527.05 1515.84 15.09 o 3 1 3 11490.19 11250.39 48.06 o 5 1 3 2387.59 2136.67 23.59 o 7 1 3 186.19 214.16 13.66 o 9 1 3 390.80 390.31 19.46 o 11 1 3 666.40 693.64 25.86 o 13 1 3 55.95 39.77 18.52 o 15 1 3 333.07 356.10 26.59 o 17 1 3 14.78 18.79 19.10 o -22 2 3 4.12 20.82 16.74 o -20 2 3 6.41 0.01 16.40 o -18 2 3 18.53 6.77 15.79 o -16 2 3 65.16 76.17 9.46 o -14 2 3 1748.05 1552.09 26.10 o -12 2 3 1.10 0.01 10.96 o -10 2 3 391.34 398.40 11.16 o -8 2 3 1337.30 1373.74 17.62 o -6 2 3 876.98 860.94 12.62 o -4 2 3 51087.70 57246.14 408.86 o -2 2 3 15611.36 15111.80 193.34 o 0 2 3 0.65 0.00 5.89 o 2 2 3 4295.72 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