#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219910.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_2219910_Fobs loop_ _publ_author_name 'Yan, Sheng-Jiao' 'Huang, Chao' 'Li, Yan-Mei' 'Yan, Yu-Yun' 'Lin, Jun' _publ_section_title ; 1-(2,6-Difluorobenzoyl)-3-(2,3,5-trichlorophenyl)urea ; _journal_coeditor_code JH2065 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2102 _journal_volume 64 _journal_year 2008 _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 94.768 _cell_angle_gamma 90.000 _cell_length_a 7.1669 _cell_length_b 22.8228 _cell_length_c 18.2885 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file jh2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R080324b' _shelx_refln_list_code 4 _shelx_F_calc_maximum 328.60 _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 1 0 0 52.05 60.58 5.34 o 3 0 0 2355.70 2374.29 54.25 o 4 0 0 986.13 986.28 33.87 o 5 0 0 357.53 345.10 17.96 o 6 0 0 7666.34 8363.73 183.58 o 7 0 0 453.18 503.92 34.44 o 8 0 0 382.89 339.23 108.22 o 9 0 0 53.69 16.06 30.08 o 1 1 0 691.12 721.74 13.56 o 3 1 0 443.61 441.83 11.01 o 4 1 0 272.31 368.73 13.84 o 5 1 0 1106.98 1061.36 31.99 o 6 1 0 3443.78 3339.08 63.93 o 7 1 0 16.37 18.04 11.72 o 8 1 0 106.30 100.31 39.02 o 9 1 0 267.83 230.97 81.53 o 0 2 0 2432.42 2491.51 101.52 o 1 2 0 2791.60 2544.57 40.92 o 2 2 0 107980.67 101625.67 7263.68 o 3 2 0 1146.08 1155.63 20.52 o 4 2 0 26612.75 25611.63 429.63 o 5 2 0 1191.88 1174.20 35.19 o 6 2 0 1391.93 1449.28 63.59 o 7 2 0 487.99 529.20 37.40 o 8 2 0 7.08 -5.64 18.21 o 9 2 0 4.01 15.45 17.33 o 1 3 0 102.02 120.96 3.47 o 2 3 0 5823.58 5874.08 141.60 o 3 3 0 4546.44 4542.80 56.84 o 4 3 0 37083.64 34433.75 558.41 o 5 3 0 211.25 205.83 19.18 o 6 3 0 788.33 797.03 28.10 o 7 3 0 653.36 674.12 34.32 o 8 3 0 504.07 528.78 26.83 o 9 3 0 122.97 93.14 30.77 o 0 4 0 13751.96 12851.53 210.19 o 1 4 0 1211.88 1090.01 19.80 o 2 4 0 978.58 1039.05 21.68 o 3 4 0 2607.20 2628.67 47.09 o 4 4 0 8272.04 8487.82 97.94 o 5 4 0 2511.82 2384.86 56.50 o 6 4 0 4476.06 4586.56 142.66 o 7 4 0 9.46 13.35 8.92 o 8 4 0 277.60 240.43 60.19 o 9 4 0 0.01 -9.93 26.53 o 1 5 0 12991.26 12783.56 248.51 o 2 5 0 11012.07 9974.21 139.47 o 3 5 0 322.84 331.54 13.08 o 4 5 0 47.30 47.53 7.86 o 5 5 0 321.97 351.91 17.08 o 6 5 0 8022.41 8098.27 242.10 o 7 5 0 1107.53 1154.23 61.61 o 8 5 0 2446.30 2459.68 144.05 o 9 5 0 140.97 121.60 55.39 o 0 6 0 1879.88 1931.76 46.39 o 1 6 0 5.86 4.63 5.79 o 2 6 0 4780.56 4306.95 55.08 o 3 6 0 1333.14 1383.69 31.09 o 4 6 0 4392.59 4321.31 97.04 o 5 6 0 324.05 340.69 15.09 o 6 6 0 428.32 409.46 27.10 o 7 6 0 446.47 450.18 66.57 o 9 6 0 21.07 16.66 18.11 o 1 7 0 8056.31 7882.97 99.79 o 2 7 0 6727.86 6915.47 107.05 o 3 7 0 152.38 155.51 8.98 o 4 7 0 306.94 322.83 16.12 o 5 7 0 176.07 162.20 27.18 o 6 7 0 1.41 19.73 6.87 o 7 7 0 596.48 579.24 24.84 o 8 7 0 363.97 287.57 113.55 o 9 7 0 126.51 172.21 57.61 o 0 8 0 43758.71 40348.73 159.57 o 1 8 0 628.74 704.65 23.23 o 2 8 0 971.56 893.58 21.97 o 3 8 0 3978.50 4063.62 71.21 o 4 8 0 2.05 7.79 4.46 o 5 8 0 182.98 165.74 15.25 o 6 8 0 380.92 380.93 22.84 o 7 8 0 188.88 164.69 73.13 o 8 8 0 305.66 291.03 117.65 o 9 8 0 206.60 128.79 88.40 o 1 9 0 824.86 792.91 27.71 o 2 9 0 1298.15 1303.03 29.71 o 3 9 0 90.48 84.88 6.10 o 4 9 0 675.98 735.82 24.49 o 5 9 0 12.31 23.04 6.84 o 6 9 0 136.06 111.60 21.06 o 7 9 0 89.90 85.96 52.53 o 8 9 0 10.56 21.38 27.34 o 0 10 0 72.13 47.31 10.97 o 1 10 0 1779.19 2014.94 72.98 o 2 10 0 3130.13 2994.29 55.45 o 3 10 0 4459.95 4231.68 103.58 o 4 10 0 65.50 57.61 11.22 o 5 10 0 2760.37 2802.60 77.23 o 6 10 0 699.70 694.97 32.73 o 7 10 0 256.39 299.21 71.61 o 8 10 0 7.06 -22.02 33.49 o 1 11 0 784.31 752.13 20.99 o 2 11 0 1681.34 1501.54 41.77 o 3 11 0 23.05 23.43 19.59 o 4 11 0 1522.76 1445.57 53.80 o 5 11 0 1237.15 1196.92 59.10 o 6 11 0 162.14 142.43 23.23 o 7 11 0 26.76 55.17 31.16 o 8 11 0 2.44 26.42 25.81 o 0 12 0 3749.40 3577.88 91.83 o 1 12 0 8106.54 7866.62 80.63 o 2 12 0 1907.73 1788.03 61.07 o 3 12 0 3435.74 3513.96 100.51 o 4 12 0 498.46 488.16 42.33 o 5 12 0 190.78 180.66 37.24 o 6 12 0 578.60 522.51 20.39 o 7 12 0 3022.17 2940.04 160.16 o 8 12 0 379.21 353.89 106.70 o 1 13 0 14695.69 14638.02 365.94 o 2 13 0 117.28 121.05 17.28 o 3 13 0 299.37 289.58 18.83 o 4 13 0 1084.47 1100.07 45.79 o 5 13 0 6349.79 6599.29 297.62 o 6 13 0 294.18 325.91 50.82 o 7 13 0 93.98 66.58 34.11 o 8 13 0 765.72 656.41 113.13 o 0 14 0 9231.62 9366.42 137.11 o 1 14 0 1753.93 1620.29 66.67 o 2 14 0 520.23 494.25 37.61 o 3 14 0 1507.85 1555.33 50.01 o 4 14 0 74.68 83.50 16.44 o 5 14 0 2721.22 2694.88 81.12 o 6 14 0 1673.66 1822.99 79.24 o 7 14 0 38.42 45.90 24.37 o 8 14 0 331.73 183.65 134.98 o 1 15 0 6209.26 6174.78 102.68 o 2 15 0 2217.29 2283.32 70.39 o 3 15 0 405.06 441.03 24.51 o 4 15 0 61.90 82.83 14.11 o 5 15 0 249.86 258.89 43.61 o 6 15 0 1783.36 1861.14 84.15 o 7 15 0 491.72 501.14 138.90 o 8 15 0 2.10 57.05 34.05 o 0 16 0 4169.54 4224.90 144.22 o 1 16 0 24.64 32.52 8.85 o 2 16 0 1319.67 1364.79 46.01 o 3 16 0 930.20 909.09 22.54 o 4 16 0 7766.55 8173.60 162.60 o 5 16 0 10.91 29.12 11.14 o 6 16 0 437.25 367.15 64.43 o 7 16 0 8.07 33.23 11.69 o 1 17 0 0.54 14.69 8.39 o 2 17 0 2027.85 1867.60 71.62 o 3 17 0 68.43 64.43 12.41 o 4 17 0 124.53 119.88 21.33 o 5 17 0 161.03 126.85 30.49 o 6 17 0 797.66 863.74 50.46 o 7 17 0 39.86 22.43 13.40 o 0 18 0 12859.14 13973.57 410.45 o 1 18 0 460.10 444.31 36.75 o 2 18 0 4251.28 4278.95 134.56 o 3 18 0 3988.91 4010.74 110.46 o 4 18 0 275.65 258.30 36.64 o 5 18 0 193.24 184.39 25.80 o 6 18 0 405.29 336.33 51.01 o 7 18 0 248.48 201.71 64.66 o 1 19 0 242.97 284.91 40.97 o 2 19 0 843.32 791.33 33.38 o 3 19 0 1129.92 1085.81 26.79 o 4 19 0 2.05 8.36 8.58 o 5 19 0 97.79 84.83 16.09 o 6 19 0 146.54 120.11 23.39 o 7 19 0 151.96 92.27 32.75 o 0 20 0 1360.57 1347.61 135.06 o 1 20 0 981.15 1010.86 34.66 o 2 20 0 1689.95 1607.81 87.73 o 3 20 0 2263.94 2363.51 66.38 o 4 20 0 409.22 441.42 54.19 o 5 20 0 1.23 18.19 13.59 o 6 20 0 665.43 758.38 60.99 o 7 20 0 84.74 32.68 14.33 o 1 21 0 18.48 38.88 17.76 o 2 21 0 35.26 12.46 17.30 o 3 21 0 23.27 8.08 15.25 o 4 21 0 2202.96 2278.21 95.05 o 5 21 0 598.12 555.76 103.22 o 6 21 0 895.50 921.15 77.77 o 0 22 0 984.17 1045.38 81.77 o 1 22 0 120.45 161.50 31.19 o 2 22 0 80.78 94.78 23.49 o 3 22 0 0.58 8.94 14.61 o 4 22 0 223.62 200.58 39.70 o 5 22 0 73.67 72.21 26.50 o 6 22 0 244.06 219.18 48.52 o 1 23 0 30.76 62.26 16.80 o 2 23 0 502.29 572.04 45.27 o 3 23 0 25.02 66.91 28.09 o 4 23 0 1795.39 1671.31 112.14 o 5 23 0 90.93 74.97 44.02 o 6 23 0 573.29 594.19 112.40 o 0 24 0 249.75 227.90 94.03 o 1 24 0 24.21 13.84 16.63 o 2 24 0 8.40 49.19 18.94 o 3 24 0 476.20 480.88 105.30 o 4 24 0 46.89 35.18 17.19 o 5 24 0 449.55 438.12 156.01 o 1 25 0 237.07 248.43 44.75 o 2 25 0 1914.62 1837.21 113.48 o 3 25 0 10.52 22.73 16.32 o 4 25 0 16.92 29.49 16.93 o 5 25 0 426.63 297.35 155.58 o 0 26 0 1453.16 1539.31 205.45 o 1 26 0 165.30 140.86 34.19 o 2 26 0 18.49 23.85 13.95 o 3 26 0 1087.44 1098.66 50.53 o 4 26 0 101.36 107.21 37.04 o 1 27 0 969.00 1014.46 62.86 o 2 27 0 194.09 129.35 39.23 o 3 27 0 34.40 56.76 30.75 o 4 27 0 37.43 31.36 25.00 o 0 28 0 21.75 39.64 22.45 o 1 28 0 214.10 179.64 41.42 o 2 28 0 596.91 551.32 101.93 o 3 28 0 1197.78 1023.54 139.96 o 1 29 0 1006.29 1029.39 97.40 o 2 29 0 2.08 30.69 35.70 o 0 30 0 270.40 188.74 82.28 o -9 1 1 0.06 7.88 18.65 o -8 1 1 10.07 9.54 11.55 o -7 1 1 804.08 840.01 40.89 o -6 1 1 596.68 597.24 30.81 o -5 1 1 322.08 331.57 13.08 o -4 1 1 1217.18 1320.08 31.20 o -3 1 1 4528.26 4611.07 70.69 o -2 1 1 7323.47 7261.80 127.20 o -1 1 1 1604.28 1521.40 27.31 o 1 1 1 5579.90 5168.96 140.14 o 2 1 1 5696.17 5549.18 66.23 o 3 1 1 22.13 21.52 3.41 o 4 1 1 235.20 205.42 9.57 o 5 1 1 438.47 402.99 12.03 o 6 1 1 244.64 280.85 59.37 o 7 1 1 1270.73 1273.67 39.41 o 8 1 1 443.71 464.85 54.89 o 9 1 1 310.27 315.52 37.40 o -9 2 1 93.93 116.93 27.99 o -8 2 1 109.10 73.20 27.09 o -7 2 1 26.60 32.26 18.38 o -6 2 1 1953.78 1977.08 129.30 o -5 2 1 182.98 186.14 10.57 o -4 2 1 9.65 21.59 5.04 o -3 2 1 30.15 38.20 5.80 o -2 2 1 29457.00 27273.30 562.88 o -1 2 1 3599.63 3310.95 94.45 o 0 2 1 5015.82 4778.01 77.39 o 1 2 1 2465.63 2263.90 39.96 o 2 2 1 463.70 511.70 14.44 o 3 2 1 4710.64 4887.13 71.57 o 4 2 1 1839.35 1807.26 39.36 o 5 2 1 259.54 269.63 11.99 o 6 2 1 1478.06 1456.24 32.30 o 7 2 1 0.55 -2.27 14.33 o 8 2 1 130.83 115.56 46.19 o 9 2 1 281.35 241.69 75.58 o -9 3 1 0.08 6.70 16.72 o -8 3 1 409.17 546.54 27.58 o -7 3 1 1533.57 1461.56 65.99 o -6 3 1 2117.42 1952.18 76.40 o -5 3 1 663.98 658.69 16.84 o -4 3 1 4412.84 4214.52 64.18 o -3 3 1 3203.38 3346.00 50.27 o -2 3 1 40479.32 40469.30 1415.04 o -1 3 1 181.88 175.91 8.17 o 0 3 1 804.73 771.31 14.98 o 1 3 1 244.43 216.67 7.59 o 3 3 1 907.20 922.57 20.56 o 4 3 1 2261.92 2208.57 42.21 o 5 3 1 10.66 9.54 4.71 o 6 3 1 655.89 611.84 36.50 o 7 3 1 163.99 156.52 38.10 o 8 3 1 263.69 299.64 56.16 o 9 3 1 3.15 5.86 15.57 o -9 4 1 56.74 51.63 20.37 o -8 4 1 894.33 892.01 37.92 o -7 4 1 772.60 867.71 48.44 o -6 4 1 60.59 87.52 20.47 o -5 4 1 53.16 55.05 9.13 o -4 4 1 24896.63 25012.00 365.96 o -3 4 1 468.83 474.34 12.01 o -2 4 1 9833.78 9285.50 106.31 o -1 4 1 4199.93 4244.33 52.63 o 0 4 1 158.04 153.40 4.86 o 1 4 1 122.27 122.77 3.32 o 2 4 1 16222.02 15848.44 247.09 o 3 4 1 52.46 38.63 5.42 o 4 4 1 3203.26 3299.61 62.72 o 5 4 1 4.66 12.24 4.65 o 6 4 1 9.44 16.89 13.51 o 7 4 1 150.53 132.11 32.60 o 8 4 1 5.26 12.50 12.66 o 9 4 1 13.19 23.32 38.57 o -9 5 1 11.97 19.07 25.60 o -8 5 1 302.11 285.11 58.22 o -7 5 1 51.30 25.03 14.68 o -6 5 1 10613.08 11697.19 561.87 o -5 5 1 112.44 113.22 15.56 o -4 5 1 19390.82 18421.33 332.01 o -3 5 1 1420.11 1593.85 34.74 o -2 5 1 5401.95 5313.12 68.99 o -1 5 1 3612.11 3443.94 59.34 o 0 5 1 28539.76 27570.98 827.46 o 1 5 1 539.83 521.64 11.25 o 2 5 1 893.30 850.52 14.63 o 3 5 1 3513.39 3721.29 62.76 o 4 5 1 13490.34 13967.79 160.53 o 5 5 1 99.98 101.45 16.34 o 6 5 1 5014.27 5418.53 165.83 o 7 5 1 25.17 15.76 11.18 o 8 5 1 83.44 67.26 40.66 o 9 5 1 184.70 209.50 113.40 o -9 6 1 216.02 144.97 103.77 o -8 6 1 869.79 893.28 192.32 o -7 6 1 1999.98 1964.17 77.01 o -6 6 1 9740.69 9805.37 240.00 o -5 6 1 7.26 4.88 5.59 o -4 6 1 2002.50 1912.85 44.22 o -3 6 1 828.94 799.88 26.88 o -2 6 1 4349.74 3984.64 51.66 o -1 6 1 7558.13 7097.43 155.55 o 0 6 1 47204.66 46456.45 254.95 o 1 6 1 2141.78 2067.56 38.76 o 2 6 1 578.51 584.02 19.36 o 3 6 1 86.49 57.04 7.97 o 4 6 1 1000.88 1153.51 27.86 o 5 6 1 102.14 104.89 17.78 o 6 6 1 7470.60 7775.50 189.08 o 7 6 1 89.12 78.24 20.04 o 9 6 1 348.14 261.18 149.40 o -9 7 1 538.88 591.53 62.67 o -8 7 1 6279.05 5881.52 110.95 o -7 7 1 778.78 762.53 26.92 o -6 7 1 2612.00 2724.72 69.44 o -5 7 1 3644.54 3774.81 71.11 o -4 7 1 0.13 3.22 5.69 o -3 7 1 3360.99 3567.06 63.27 o -2 7 1 5336.35 5194.53 101.64 o -1 7 1 2198.74 2169.03 37.29 o 0 7 1 759.95 839.77 31.98 o 1 7 1 21799.80 20992.17 302.74 o 2 7 1 6593.04 6307.41 78.97 o 3 7 1 8508.11 8218.81 74.60 o 4 7 1 5.94 7.36 4.21 o 5 7 1 2463.97 2434.40 40.80 o 6 7 1 20.10 20.12 11.61 o 7 7 1 1015.51 1035.77 48.06 o 8 7 1 954.26 829.41 54.35 o 9 7 1 21.11 27.72 24.61 o -9 8 1 60.12 34.05 55.69 o -8 8 1 2666.66 2556.33 187.45 o -7 8 1 755.91 844.09 49.05 o -6 8 1 1065.71 1018.88 42.75 o -5 8 1 2053.51 2225.15 95.49 o -4 8 1 2092.46 2189.21 51.87 o -3 8 1 4188.67 4039.28 94.82 o -2 8 1 18.11 13.48 7.41 o -1 8 1 99.41 101.90 6.69 o 0 8 1 23029.53 22469.56 526.36 o 1 8 1 3736.47 3700.26 154.23 o 2 8 1 172.03 204.02 5.72 o 3 8 1 5.27 9.42 3.58 o 4 8 1 8009.63 8215.49 194.44 o 5 8 1 419.09 417.20 25.63 o 6 8 1 1.98 6.13 12.17 o 7 8 1 671.11 586.16 41.93 o 8 8 1 444.59 365.71 58.35 o 9 8 1 16.78 36.07 34.85 o -8 9 1 39.22 23.57 25.28 o -7 9 1 1.03 -4.43 31.01 o -6 9 1 858.39 822.85 34.11 o -5 9 1 1920.80 1842.35 44.58 o -4 9 1 7884.17 7904.44 175.53 o -3 9 1 2239.88 2246.38 45.78 o -2 9 1 8.21 30.99 5.42 o -1 9 1 9902.27 9797.97 73.71 o 0 9 1 1338.53 1347.84 33.09 o 1 9 1 167.69 194.65 9.16 o 2 9 1 3420.27 3209.76 62.32 o 3 9 1 96.31 81.02 10.19 o 4 9 1 2905.20 2920.59 61.92 o 5 9 1 92.62 90.07 15.72 o 6 9 1 2421.28 2442.01 89.51 o 7 9 1 284.59 343.99 114.22 o 8 9 1 179.64 195.34 57.25 o -8 10 1 52.10 32.86 26.20 o -7 10 1 49.21 46.51 18.18 o -6 10 1 73.05 51.50 10.28 o -5 10 1 1769.82 1785.48 55.14 o -4 10 1 3016.13 3023.65 61.34 o -3 10 1 1691.94 1699.62 36.13 o -2 10 1 6240.47 6386.81 45.28 o -1 10 1 2540.29 2454.26 46.29 o 0 10 1 722.22 643.18 16.12 o 1 10 1 61.66 46.78 7.96 o 2 10 1 223.51 236.39 15.11 o 3 10 1 13.86 20.17 3.47 o 4 10 1 1118.57 1113.43 31.73 o 5 10 1 6.76 11.56 7.71 o 6 10 1 1112.13 1115.86 53.78 o 7 10 1 860.90 774.43 42.08 o 8 10 1 4.52 35.84 20.52 o -8 11 1 288.07 362.15 158.99 o -7 11 1 98.80 107.64 30.64 o -6 11 1 177.90 156.50 28.25 o -5 11 1 31.09 53.15 13.95 o -4 11 1 333.24 319.81 21.82 o -3 11 1 0.41 7.03 8.41 o -2 11 1 13167.99 13529.41 148.39 o -1 11 1 8522.61 8395.51 113.01 o 0 11 1 11122.16 10978.96 154.96 o 1 11 1 614.66 555.25 30.20 o 2 11 1 2766.05 2686.28 59.63 o 3 11 1 1907.40 1799.51 48.88 o 4 11 1 25.43 21.40 5.51 o 5 11 1 5.41 17.54 16.34 o 6 11 1 421.60 477.79 29.61 o 7 11 1 1200.19 1274.57 80.83 o 8 11 1 2637.12 2972.62 223.71 o -8 12 1 765.34 707.32 49.19 o -7 12 1 1218.88 1249.71 81.98 o -6 12 1 1237.48 1243.42 41.38 o -5 12 1 1359.51 1426.18 27.63 o -4 12 1 943.09 964.75 34.48 o -3 12 1 2425.28 2414.96 60.12 o -2 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