#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/72/2227278.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227278_Fobs loop_ _publ_author_name 'Fu, Xian-Shu' 'Yu, Xiao-Ping' 'Wang, Wei-Min' 'Lin, Fang' _publ_section_title ; 4,5,6,7-Tetrachloro-N-(2-fluorophenyl)phthalimide ; _journal_coeditor_code BV2150 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2432 _journal_volume 66 _journal_year 2010 _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 95.327 _cell_angle_gamma 90.000 _cell_length_a 12.0320 _cell_length_b 13.3929 _cell_length_c 8.7244 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file bv2150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R100418F1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.49 _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 1557.81 1487.03 13.54 o 3 0 0 1757.51 1647.83 13.24 o 4 0 0 3648.72 3290.40 28.29 o 5 0 0 1700.96 1596.73 9.86 o 6 0 0 180.07 185.36 4.09 o 7 0 0 133.84 172.92 3.45 o 8 0 0 1270.44 1188.14 20.20 o 9 0 0 1928.15 2028.93 69.16 o 10 0 0 203.23 195.15 6.29 o 11 0 0 4664.58 4589.71 80.79 o 12 0 0 3198.42 3311.17 204.66 o 13 0 0 1591.56 1611.71 88.17 o 14 0 0 355.00 364.48 28.18 o 1 1 0 1682.52 1366.03 18.02 o 2 1 0 102.47 130.89 1.38 o 3 1 0 2449.49 2102.59 14.07 o 4 1 0 393.36 437.35 8.08 o 5 1 0 1505.74 1418.25 9.63 o 6 1 0 7672.51 7525.65 27.89 o 7 1 0 202.10 174.62 2.68 o 8 1 0 426.28 481.64 4.91 o 9 1 0 71.09 69.18 2.23 o 10 1 0 74.65 71.44 2.86 o 11 1 0 1273.18 1374.49 24.01 o 12 1 0 746.01 754.60 20.19 o 13 1 0 8.80 5.68 6.57 o 14 1 0 486.59 514.75 30.14 o 1 2 0 32.37 60.21 1.65 o 2 2 0 247.58 227.92 2.33 o 3 2 0 316.35 314.43 2.92 o 4 2 0 1901.11 1740.90 16.09 o 5 2 0 34.27 32.43 1.48 o 6 2 0 496.72 521.06 5.34 o 7 2 0 923.77 934.46 8.90 o 8 2 0 0.13 2.30 1.35 o 9 2 0 39.25 41.65 3.13 o 10 2 0 0.00 1.04 1.46 o 11 2 0 0.06 3.34 3.30 o 12 2 0 9.09 6.69 2.87 o 13 2 0 1.93 1.89 4.20 o 14 2 0 1.43 11.69 8.22 o 1 3 0 695.54 698.57 8.05 o 2 3 0 1687.43 1558.65 11.61 o 3 3 0 187.93 203.85 2.88 o 4 3 0 2.55 5.97 1.55 o 5 3 0 3359.47 3242.86 19.78 o 6 3 0 3267.80 3236.04 23.62 o 7 3 0 242.30 250.80 4.22 o 8 3 0 3.18 1.54 1.21 o 9 3 0 255.97 257.43 6.13 o 10 3 0 616.21 646.85 9.72 o 11 3 0 1104.65 1130.12 21.73 o 12 3 0 789.69 798.47 20.23 o 13 3 0 55.51 43.10 23.92 o 14 3 0 456.16 481.51 25.69 o 2 4 0 2119.25 1857.64 25.60 o 3 4 0 269.03 248.25 4.14 o 4 4 0 323.98 381.14 4.77 o 5 4 0 17.50 17.69 2.56 o 6 4 0 1669.96 1632.87 15.40 o 7 4 0 25.42 28.40 2.43 o 8 4 0 135.14 141.31 4.59 o 9 4 0 3935.54 3743.80 57.63 o 10 4 0 292.38 283.27 7.01 o 11 4 0 1124.49 1203.88 22.64 o 12 4 0 4149.55 4171.51 51.91 o 13 4 0 967.75 952.53 32.73 o 1 5 0 4565.82 4535.45 66.27 o 2 5 0 2099.31 1928.97 14.70 o 3 5 0 2.72 2.95 1.57 o 4 5 0 1016.32 1124.09 27.43 o 5 5 0 1566.49 1518.40 26.95 o 6 5 0 3218.81 3096.63 24.68 o 7 5 0 3201.26 2992.57 50.13 o 8 5 0 42.42 39.87 3.75 o 9 5 0 514.95 539.16 11.79 o 10 5 0 299.10 294.21 7.47 o 11 5 0 1051.74 1079.89 24.92 o 12 5 0 472.03 492.70 17.11 o 13 5 0 10.64 10.07 5.58 o 0 6 0 19.06 29.20 8.01 o 1 6 0 267.09 250.48 9.45 o 2 6 0 855.00 1004.69 88.44 o 3 6 0 3915.63 3488.51 31.60 o 4 6 0 1400.98 1392.50 42.88 o 5 6 0 2436.73 2450.50 53.98 o 6 6 0 113.53 122.88 5.11 o 7 6 0 432.08 431.83 10.61 o 8 6 0 777.28 806.09 16.77 o 9 6 0 6.35 8.82 3.28 o 10 6 0 29.67 29.48 5.43 o 11 6 0 3.10 3.31 3.44 o 12 6 0 31.64 33.65 8.47 o 13 6 0 20.67 12.99 14.03 o 1 7 0 1.14 -0.60 5.99 o 2 7 0 908.19 967.25 19.43 o 3 7 0 221.56 221.30 10.38 o 4 7 0 16.65 24.34 7.07 o 5 7 0 1941.13 1947.96 40.28 o 6 7 0 1843.97 1783.06 21.46 o 7 7 0 57.96 68.55 4.29 o 8 7 0 318.67 337.82 11.40 o 9 7 0 245.46 235.21 10.52 o 10 7 0 415.63 401.87 11.24 o 11 7 0 1363.15 1337.91 42.93 o 12 7 0 111.70 112.39 8.89 o 1 8 0 8097.55 8066.05 89.95 o 2 8 0 33.87 54.27 9.49 o 3 8 0 2.44 1.38 3.43 o 4 8 0 544.55 579.74 12.77 o 5 8 0 496.50 514.01 9.77 o 6 8 0 282.08 272.67 7.12 o 7 8 0 12.41 16.26 5.39 o 8 8 0 134.85 143.67 6.77 o 9 8 0 284.97 286.69 9.09 o 10 8 0 91.93 111.68 6.27 o 11 8 0 1092.05 1108.02 29.70 o 12 8 0 1370.34 1353.35 30.75 o 1 9 0 553.59 682.92 19.73 o 2 9 0 29.53 27.44 14.49 o 3 9 0 282.33 294.99 15.43 o 4 9 0 7.35 4.81 4.04 o 5 9 0 1242.08 1337.61 23.45 o 6 9 0 3367.97 3274.49 84.27 o 7 9 0 1079.22 1162.47 25.67 o 8 9 0 229.99 232.55 11.77 o 9 9 0 14.35 14.28 4.74 o 10 9 0 64.72 52.24 7.83 o 11 9 0 321.49 310.27 13.91 o 0 10 0 39.35 36.01 31.02 o 1 10 0 583.51 592.94 22.46 o 2 10 0 0.37 2.90 6.50 o 3 10 0 1437.62 1502.73 57.32 o 4 10 0 3386.12 3092.55 65.81 o 5 10 0 817.61 876.99 21.12 o 6 10 0 5.79 9.50 6.22 o 7 10 0 511.98 522.03 14.18 o 8 10 0 896.57 887.69 18.99 o 9 10 0 14.23 14.08 4.86 o 10 10 0 29.52 25.09 9.24 o 11 10 0 0.20 4.65 6.71 o 1 11 0 156.47 137.00 14.34 o 2 11 0 12.80 17.10 8.10 o 3 11 0 153.86 175.92 12.61 o 4 11 0 239.16 228.78 13.48 o 5 11 0 1365.23 1410.24 26.34 o 6 11 0 770.08 806.14 25.04 o 7 11 0 37.30 27.22 10.26 o 8 11 0 475.43 433.86 15.39 o 9 11 0 240.62 245.92 10.61 o 10 11 0 175.74 165.66 9.55 o 0 12 0 7404.01 7363.20 234.36 o 1 12 0 3242.53 3078.95 94.63 o 2 12 0 0.58 2.54 6.23 o 3 12 0 5.24 10.49 7.01 o 4 12 0 22.29 29.82 9.90 o 5 12 0 50.97 52.08 12.72 o 6 12 0 414.35 390.48 14.19 o 7 12 0 13.05 11.36 6.32 o 8 12 0 14.33 19.64 8.36 o 9 12 0 50.17 60.94 8.94 o 1 13 0 240.63 262.35 18.06 o 2 13 0 155.58 164.21 15.51 o 3 13 0 10.15 21.16 10.29 o 4 13 0 31.25 27.31 9.60 o 5 13 0 526.49 553.53 20.03 o 6 13 0 1869.93 1820.34 79.32 o 7 13 0 669.08 722.93 18.15 o 8 13 0 79.12 70.68 7.84 o 0 14 0 153.80 111.22 22.00 o 1 14 0 535.19 509.31 28.31 o 2 14 0 79.88 88.79 13.25 o 3 14 0 899.86 926.70 35.73 o 4 14 0 1479.23 1494.74 42.27 o 5 14 0 618.72 602.67 18.49 o 6 14 0 0.05 1.36 4.32 o 1 15 0 20.94 15.73 13.01 o 2 15 0 3.37 5.34 5.53 o 3 15 0 430.85 441.34 14.98 o 4 15 0 72.04 68.74 16.91 o -14 1 1 42.24 39.45 26.13 o -13 1 1 64.14 59.90 12.01 o -12 1 1 165.43 179.92 8.57 o -11 1 1 1439.89 1395.06 17.81 o -10 1 1 1282.28 1262.47 18.75 o -9 1 1 422.78 440.68 5.90 o -8 1 1 4683.03 4372.25 42.45 o -7 1 1 5257.04 4556.75 31.36 o -6 1 1 21.99 13.81 1.98 o -5 1 1 2794.26 2647.36 15.83 o -4 1 1 6.95 9.11 1.57 o -3 1 1 246.03 209.40 3.52 o -2 1 1 2110.61 1782.38 10.93 o -1 1 1 1142.27 999.05 8.78 o 0 1 1 3441.98 3033.49 17.25 o 1 1 1 25.82 20.37 0.79 o 2 1 1 911.25 896.83 8.53 o 3 1 1 1478.09 1419.44 20.39 o 4 1 1 11238.08 9939.82 174.14 o 5 1 1 49.56 40.47 1.64 o 6 1 1 1621.97 1695.47 16.29 o 7 1 1 83.43 108.03 3.25 o 8 1 1 384.72 401.60 5.90 o 9 1 1 365.07 391.86 11.32 o 10 1 1 84.96 81.13 5.78 o 11 1 1 6.46 8.33 4.26 o 12 1 1 174.95 172.42 8.04 o 13 1 1 1.60 3.50 3.56 o 14 1 1 310.64 330.20 27.73 o -14 2 1 920.95 925.23 38.18 o -13 2 1 730.06 744.85 31.43 o -12 2 1 250.21 237.61 15.79 o -11 2 1 22.11 17.28 6.07 o -10 2 1 80.34 75.65 4.23 o -9 2 1 667.74 686.70 8.29 o -8 2 1 3899.60 3683.52 27.11 o -7 2 1 481.40 448.59 5.33 o -6 2 1 2320.71 2416.18 20.12 o -5 2 1 11304.88 10899.75 77.47 o -4 2 1 4033.63 3704.56 33.11 o -3 2 1 524.42 477.61 7.45 o -1 2 1 7539.16 6841.30 83.12 o 0 2 1 826.92 759.88 8.79 o 1 2 1 3093.09 2767.23 29.34 o 2 2 1 1063.16 1006.68 13.11 o 5 2 1 2302.68 1997.63 18.72 o 6 2 1 4226.36 4177.25 31.06 o 7 2 1 1303.28 1216.84 14.16 o 8 2 1 154.80 146.93 3.83 o 9 2 1 76.01 71.80 2.57 o 10 2 1 11.83 22.14 7.46 o 11 2 1 632.68 601.29 15.09 o 12 2 1 515.10 487.83 14.24 o 13 2 1 713.48 725.43 29.94 o -14 3 1 351.79 347.78 21.03 o -13 3 1 69.79 60.52 11.36 o -12 3 1 91.22 96.17 7.69 o -11 3 1 34.42 22.76 6.40 o -10 3 1 2072.22 2114.42 26.62 o -9 3 1 637.33 664.44 9.70 o -8 3 1 5537.49 5042.81 29.21 o -7 3 1 1366.00 1251.47 17.70 o -6 3 1 332.25 293.37 4.04 o -5 3 1 1833.66 1787.30 17.27 o -4 3 1 279.05 336.62 3.43 o -3 3 1 3742.41 3484.52 22.31 o -2 3 1 77.92 89.01 2.03 o -1 3 1 76.32 53.37 2.01 o 0 3 1 10717.51 9554.82 115.13 o 1 3 1 3.93 2.79 1.53 o 2 3 1 2417.31 2208.33 26.97 o 3 3 1 6825.65 6071.82 55.33 o 4 3 1 3136.00 2864.75 22.47 o 5 3 1 132.27 114.36 2.45 o 6 3 1 1277.66 1309.58 24.67 o 7 3 1 7.25 6.49 1.92 o 8 3 1 19.04 24.90 2.66 o 9 3 1 738.58 759.77 10.86 o 10 3 1 97.89 103.21 7.09 o 11 3 1 49.94 51.30 6.86 o 12 3 1 72.08 73.46 6.99 o 13 3 1 33.57 42.03 7.74 o -13 4 1 32.47 31.05 26.33 o -12 4 1 87.28 81.01 13.03 o -11 4 1 437.63 476.99 8.59 o -10 4 1 1.76 5.32 2.79 o -9 4 1 17.26 14.64 4.19 o -8 4 1 295.84 311.20 6.17 o -7 4 1 127.00 126.25 3.52 o -6 4 1 0.43 2.01 1.41 o -5 4 1 154.64 198.12 3.42 o -4 4 1 962.21 1027.11 18.56 o -3 4 1 56.18 79.43 1.97 o -2 4 1 132.30 167.02 2.93 o -1 4 1 1188.04 1167.02 9.38 o 0 4 1 7189.21 6368.03 44.26 o 1 4 1 2518.62 2265.59 32.64 o 2 4 1 126.11 127.12 2.98 o 3 4 1 3.93 8.28 1.60 o 4 4 1 84.98 70.41 2.46 o 5 4 1 2.18 7.26 3.60 o 6 4 1 31.85 27.26 2.38 o 7 4 1 229.69 218.19 4.26 o 8 4 1 650.73 696.83 10.44 o 9 4 1 256.85 263.96 4.73 o 10 4 1 0.07 1.90 1.82 o 11 4 1 437.94 463.76 13.72 o 12 4 1 228.23 225.25 10.85 o 13 4 1 110.31 118.16 8.80 o -13 5 1 18.39 14.56 8.10 o -12 5 1 41.67 35.80 7.39 o -11 5 1 1513.99 1467.76 15.35 o -10 5 1 573.04 571.15 8.90 o -9 5 1 5.72 6.43 2.96 o -8 5 1 4329.43 3987.85 47.99 o -7 5 1 2624.16 2330.34 25.67 o -6 5 1 320.39 326.22 6.34 o -5 5 1 2497.60 2462.46 20.79 o -4 5 1 1973.15 1708.16 16.18 o -3 5 1 147.37 168.09 3.81 o -2 5 1 65.06 75.25 2.27 o -1 5 1 460.02 432.27 10.10 o 0 5 1 1310.79 1401.34 12.86 o 1 5 1 124.37 149.98 4.01 o 2 5 1 2328.97 2116.86 12.60 o 3 5 1 2552.05 2291.75 31.07 o 4 5 1 1819.06 1787.86 27.77 o 5 5 1 1968.80 1831.56 14.96 o 6 5 1 400.53 462.20 5.53 o 7 5 1 1063.93 1068.46 10.34 o 8 5 1 371.01 392.88 9.04 o 9 5 1 6.31 3.90 3.19 o 10 5 1 161.71 147.67 4.73 o 11 5 1 0.14 2.98 3.77 o 12 5 1 13.19 13.14 6.80 o 13 5 1 35.19 49.43 8.44 o -13 6 1 653.59 534.59 76.49 o -12 6 1 196.28 183.77 10.70 o -11 6 1 2.57 3.99 2.56 o -10 6 1 47.94 44.64 7.19 o -9 6 1 452.53 441.60 10.42 o -8 6 1 2471.40 2340.28 45.50 o -7 6 1 19.25 18.22 5.54 o -6 6 1 946.52 1134.30 13.70 o -5 6 1 5322.09 5162.66 69.17 o -4 6 1 386.01 445.40 6.73 o -3 6 1 1593.45 1450.04 30.15 o -2 6 1 2000.39 1886.89 19.60 o -1 6 1 13.11 1.11 3.52 o 0 6 1 733.10 834.40 15.43 o 1 6 1 20.64 6.75 6.36 o 2 6 1 835.50 952.60 53.97 o 3 6 1 6632.62 6086.76 108.33 o 4 6 1 13220.85 11713.61 116.88 o 5 6 1 1170.13 1221.23 38.02 o 6 6 1 2421.40 2378.62 23.16 o 7 6 1 182.38 172.17 4.43 o 8 6 1 151.81 146.71 4.88 o 9 6 1 270.17 269.11 9.45 o 10 6 1 108.75 111.82 5.24 o 11 6 1 310.54 310.15 9.94 o 12 6 1 160.26 160.97 7.82 o 13 6 1 441.88 405.47 13.67 o -12 7 1 679.34 701.61 46.81 o -11 7 1 12.77 10.44 5.58 o -10 7 1 1007.06 1048.26 19.42 o -9 7 1 943.44 951.54 19.51 o -8 7 1 893.10 928.82 17.81 o -7 7 1 1741.78 1666.78 71.41 o -6 7 1 28.29 29.57 8.48 o -5 7 1 272.30 316.32 8.56 o -4 7 1 2595.15 2526.71 53.24 o -3 7 1 453.31 451.05 8.99 o -2 7 1 2899.57 2691.61 27.94 o -1 7 1 1107.88 1204.07 39.38 o 0 7 1 4266.01 4310.56 149.37 o 1 7 1 5.68 11.92 10.19 o 2 7 1 33.14 47.22 6.97 o 3 7 1 212.21 203.84 10.49 o 4 7 1 2794.91 2666.42 68.76 o 5 7 1 5.89 4.28 3.21 o 6 7 1 105.57 110.16 4.71 o 7 7 1 1715.51 1768.73 29.56 o 8 7 1 309.71 319.63 9.89 o 9 7 1 3294.60 3298.32 130.22 o 10 7 1 1.23 0.67 2.80 o 11 7 1 142.60 145.25 7.49 o 12 7 1 92.67 84.99 8.28 o -12 8 1 431.64 437.49 31.81 o -11 8 1 261.76 235.63 9.71 o -10 8 1 540.45 548.39 15.68 o -9 8 1 782.37 794.65 16.26 o -8 8 1 9.87 9.70 4.56 o -7 8 1 7.12 6.39 5.49 o -6 8 1 35.97 40.99 4.66 o -5 8 1 22.31 24.82 10.15 o -4 8 1 181.09 192.63 7.25 o -3 8 1 81.28 82.88 5.65 o -2 8 1 9.36 12.74 5.88 o -1 8 1 2154.66 2047.96 32.62 o 0 8 1 5360.98 5035.30 132.76 o 1 8 1 5985.69 5961.86 87.41 o 2 8 1 233.62 280.93 17.54 o 3 8 1 0.91 5.37 2.72 o 4 8 1 62.39 77.20 5.06 o 5 8 1 178.77 164.63 6.01 o 6 8 1 14.52 9.02 4.78 o 7 8 1 415.40 417.41 11.41 o 8 8 1 838.06 848.72 18.01 o 9 8 1 1159.13 1218.79 26.18 o 10 8 1 126.64 129.01 8.14 o 11 8 1 398.83 379.26 17.10 o 12 8 1 791.40 729.49 27.64 o -11 9 1 513.61 462.08 22.59 o -10 9 1 650.89 647.47 21.50 o -9 9 1 102.11 107.59 7.08 o -8 9 1 658.88 678.42 20.89 o -7 9 1 2333.42 2348.89 38.39 o -6 9 1 6.41 13.08 8.19 o -5 9 1 1074.69 1100.63 23.73 o -4 9 1 2034.73 2123.44 107.04 o -3 9 1 424.75 437.25 12.76 o -2 9 1 279.17 293.65 10.94 o -1 9 1 321.29 306.89 17.68 o 0 9 1 444.74 496.44 16.40 o 1 9 1 3.66 1.08 8.87 o 2 9 1 30.58 34.60 20.30 o 3 9 1 4.32 4.13 3.50 o 4 9 1 1331.14 1346.08 32.73 o 5 9 1 900.92 927.59 22.06 o 6 9 1 7.66 9.92 6.02 o 7 9 1 1030.93 1049.92 19.51 o 8 9 1 979.82 1035.75 20.93 o 9 9 1 0.14 1.69 3.86 o 10 9 1 31.32 32.41 16.02 o 11 9 1 9.82 6.69 7.39 o -11 10 1 11.55 8.76 6.19 o -10 10 1 32.98 21.15 9.77 o -9 10 1 750.93 723.07 22.34 o -8 10 1 327.04 365.02 11.74 o -7 10 1 24.52 17.48 5.80 o -6 10 1 1092.70 1140.08 24.34 o -5 10 1 583.07 621.69 16.29 o -4 10 1 115.77 125.82 9.14 o -3 10 1 264.21 292.60 9.92 o -2 10 1 1294.94 1365.84 30.47 o -1 10 1 281.38 282.41 15.02 o 0 10 1 450.42 468.47 21.10 o 1 10 1 0.20 4.72 6.03 o 2 10 1 38.26 50.62 20.25 o 3 10 1 1187.67 1141.64 44.38 o 4 10 1 4100.51 4096.35 111.81 o 5 10 1 27.24 32.75 11.68 o 6 10 1 355.81 344.65 10.87 o 7 10 1 87.43 73.82 7.65 o 8 10 1 119.05 117.99 7.83 o 9 10 1 46.03 42.74 11.57 o 10 10 1 7.95 13.39 7.02 o -10 11 1 183.15 173.33 9.06 o -9 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