#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205276.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_2205276_Fobs loop_ _publ_author_name 'Yu, Pen-Shao' 'Thomas, Gareth D.' 'Blackman, Allan G.' 'Tan, Eng Wui' _publ_section_title ; trans-3-Bromo-2-chloroindan-1-one ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o651 _journal_page_last o652 _journal_volume 61 _journal_year 2005 _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 94.106 _cell_angle_gamma 90.000 _cell_length_a 7.8360 _cell_length_b 8.2280 _cell_length_c 14.0460 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8007 _cod_data_source_file hg6134Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ted in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.84 _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 19131.10 21121.61 147.96 o 4 0 0 3617.32 4044.60 25.21 o 6 0 0 34.66 37.34 3.47 o 1 1 0 528.19 733.00 9.90 o 2 1 0 812.58 985.24 20.47 o 3 1 0 1049.74 1101.95 9.03 o 4 1 0 2784.01 3031.92 20.47 o 5 1 0 1569.39 1624.51 52.41 o 6 1 0 1128.10 1091.47 10.36 o 7 1 0 8.73 10.74 3.92 o 8 1 0 374.40 393.16 7.27 o 0 2 0 4332.60 4938.31 39.87 o 1 2 0 493.85 653.32 5.82 o 2 2 0 1666.72 1817.39 92.45 o 3 2 0 5023.81 5318.97 103.14 o 4 2 0 281.18 323.02 8.37 o 5 2 0 4674.28 5291.43 33.93 o 6 2 0 22.18 27.04 4.17 o 7 2 0 1645.40 1802.60 16.24 o 8 2 0 103.17 114.92 6.00 o 9 2 0 613.88 591.54 6.13 o 1 3 0 4856.59 5905.99 28.53 o 2 3 0 10.73 25.95 1.96 o 3 3 0 4012.42 4561.21 92.89 o 4 3 0 99.12 113.56 6.02 o 5 3 0 232.13 256.69 6.82 o 6 3 0 656.15 696.73 10.42 o 7 3 0 130.78 139.62 6.70 o 8 3 0 969.42 992.66 12.45 o 9 3 0 82.25 88.77 6.82 o 0 4 0 7654.76 9238.82 38.35 o 1 4 0 87.89 98.13 2.24 o 2 4 0 1931.11 2180.10 19.78 o 3 4 0 2235.06 2653.43 40.21 o 4 4 0 2573.08 2999.92 73.86 o 5 4 0 2049.22 2208.71 20.15 o 6 4 0 284.83 323.54 8.72 o 7 4 0 19.58 20.91 6.89 o 8 4 0 247.21 268.07 9.16 o 1 5 0 6433.14 7311.45 60.79 o 2 5 0 1079.61 1287.82 9.16 o 3 5 0 3160.58 3831.38 64.82 o 4 5 0 1488.68 1662.73 11.05 o 5 5 0 411.77 441.81 9.79 o 6 5 0 613.69 641.26 11.94 o 7 5 0 6.93 10.80 6.51 o 8 5 0 115.25 113.28 8.15 o 0 6 0 1524.08 1882.27 18.64 o 1 6 0 31.56 33.10 3.47 o 2 6 0 1272.52 1514.16 23.74 o 3 6 0 65.85 68.16 5.33 o 4 6 0 194.58 206.31 5.43 o 5 6 0 390.56 452.37 26.85 o 6 6 0 83.74 80.62 6.82 o 7 6 0 451.82 423.86 11.50 o 1 7 0 354.88 381.48 11.34 o 2 7 0 2288.70 2519.81 48.30 o 3 7 0 7.53 7.57 3.72 o 4 7 0 2668.42 2808.32 51.21 o 5 7 0 40.06 39.33 4.78 o 6 7 0 2600.24 2568.26 26.03 o 0 8 0 2307.71 2522.64 25.27 o 1 8 0 77.18 69.15 5.56 o 2 8 0 1770.03 1879.81 49.50 o 3 8 0 20.94 19.44 6.49 o 4 8 0 1458.43 1404.44 104.02 o 5 8 0 67.82 62.49 5.98 o 6 8 0 2.92 -3.54 9.29 o 1 9 0 3308.63 3288.43 30.96 o 2 9 0 0.02 -3.90 5.59 o 3 9 0 1113.58 1036.82 15.35 o 4 9 0 7.81 -0.21 9.00 o 0 10 0 207.73 181.95 11.18 o 1 10 0 101.20 103.49 11.25 o 2 10 0 359.10 318.92 14.03 o -5 0 1 396.46 402.19 5.05 o -3 0 1 331.63 337.12 3.60 o -1 0 1 82.02 290.24 3.29 o 1 0 1 2746.74 2606.44 14.20 o 3 0 1 748.26 705.13 6.07 o 5 0 1 207.90 172.92 3.85 o 7 0 1 1988.26 2027.33 15.48 o 9 0 1 387.70 414.95 7.20 o -8 1 1 1430.98 1478.81 13.20 o -7 1 1 243.56 207.86 4.80 o -6 1 1 3623.52 4053.64 26.66 o -5 1 1 1372.29 1429.84 13.08 o -4 1 1 3382.10 3676.97 23.63 o -3 1 1 2163.39 2236.76 15.35 o -2 1 1 2949.97 3143.13 77.42 o -1 1 1 4022.81 3946.17 170.38 o 0 1 1 269.09 259.01 6.36 o 1 1 1 3404.87 3522.18 42.63 o 2 1 1 14236.32 12642.41 146.18 o 3 1 1 649.68 635.29 27.24 o 4 1 1 7933.87 8039.09 37.92 o 5 1 1 1.31 4.35 2.05 o 6 1 1 2935.75 2891.58 50.04 o 7 1 1 63.05 65.07 4.74 o 8 1 1 461.80 529.97 20.79 o 9 1 1 66.49 61.86 3.14 o -8 2 1 49.29 57.74 5.88 o -7 2 1 37.76 42.65 4.80 o -6 2 1 1048.49 1181.62 12.45 o -5 2 1 10.06 3.29 4.17 o -4 2 1 3387.89 3620.27 25.68 o -3 2 1 2.21 6.00 1.87 o -2 2 1 13869.18 14849.46 65.53 o -1 2 1 1084.41 1289.99 38.06 o 0 2 1 6821.91 7481.31 22.56 o 1 2 1 1842.93 2160.38 37.91 o 2 2 1 7076.14 7672.06 60.54 o 3 2 1 7.33 8.07 1.30 o 4 2 1 2507.24 2399.52 97.47 o 5 2 1 5.71 8.59 4.11 o 6 2 1 193.45 195.41 5.94 o 7 2 1 45.87 43.89 1.96 o 8 2 1 6.48 7.78 2.37 o 9 2 1 41.63 41.77 2.70 o -9 3 1 126.77 123.32 7.20 o -8 3 1 338.05 313.36 8.21 o -7 3 1 330.14 352.91 8.28 o -6 3 1 49.22 51.36 6.00 o -5 3 1 1222.21 1236.65 12.83 o -4 3 1 94.85 94.14 3.51 o -3 3 1 6226.12 6260.34 125.34 o -2 3 1 268.64 374.01 19.44 o -1 3 1 21376.79 25101.93 68.21 o 0 3 1 1609.29 2014.07 18.32 o 1 3 1 9841.77 10748.62 46.57 o 2 3 1 7.31 18.56 1.96 o 3 3 1 1279.25 1447.62 18.78 o 4 3 1 39.31 39.05 2.39 o 5 3 1 89.95 81.94 5.24 o 6 3 1 1057.19 1133.29 13.20 o 7 3 1 681.40 636.33 9.67 o 8 3 1 132.25 138.30 7.01 o 9 3 1 496.61 531.48 22.24 o -9 4 1 469.87 509.28 11.06 o -8 4 1 5.53 0.06 6.32 o -7 4 1 1134.46 1191.79 14.47 o -6 4 1 6.96 7.64 6.07 o -5 4 1 2667.43 2832.28 23.44 o -4 4 1 21.64 26.92 1.78 o -3 4 1 2460.37 2912.46 55.87 o -2 4 1 6.73 6.44 4.23 o -1 4 1 96.01 125.67 2.45 o 0 4 1 85.44 98.31 3.12 o 1 4 1 8364.15 9921.07 34.46 o 2 4 1 345.60 399.84 9.30 o 3 4 1 8634.04 9269.56 113.99 o 4 4 1 92.26 108.74 3.56 o 5 4 1 4202.70 3722.96 26.72 o 6 4 1 8.10 6.63 5.31 o 7 4 1 1237.26 1177.89 14.22 o 8 4 1 169.10 160.21 7.39 o -8 5 1 627.87 643.22 12.76 o -7 5 1 53.08 49.66 6.76 o -6 5 1 530.14 507.45 10.87 o -5 5 1 15.72 28.30 6.82 o -4 5 1 783.41 832.84 18.07 o -3 5 1 23.45 25.98 3.86 o -2 5 1 41.04 30.16 2.86 o -1 5 1 42.87 38.30 2.76 o 0 5 1 5.88 11.12 2.37 o 1 5 1 1119.46 1324.69 8.59 o 2 5 1 959.17 1043.15 8.50 o 3 5 1 320.43 361.80 11.85 o 4 5 1 1597.93 1617.75 43.37 o 5 5 1 15.92 23.27 4.99 o 6 5 1 2150.30 2142.63 21.04 o 7 5 1 54.31 47.87 4.80 o 8 5 1 509.81 489.90 7.79 o -7 6 1 305.70 336.30 10.36 o -6 6 1 847.15 840.90 13.96 o -5 6 1 90.86 116.33 4.46 o -4 6 1 4742.47 5255.78 25.99 o -3 6 1 4.49 6.66 3.28 o -2 6 1 8762.63 9279.19 55.78 o -1 6 1 235.85 266.74 7.25 o 0 6 1 7898.72 8687.16 53.57 o 1 6 1 469.80 516.98 10.31 o 2 6 1 4574.70 5030.38 23.41 o 3 6 1 284.15 342.97 7.41 o 4 6 1 194.33 191.90 6.51 o 5 6 1 197.95 253.84 5.57 o 6 6 1 22.07 31.21 7.71 o 7 6 1 178.08 157.19 8.40 o -6 7 1 1.85 -5.50 8.09 o -5 7 1 420.12 457.23 8.66 o -4 7 1 198.51 211.76 6.10 o -3 7 1 834.25 827.56 7.99 o -2 7 1 2.14 1.46 3.86 o -1 7 1 443.28 553.91 7.83 o 0 7 1 46.42 37.70 4.48 o 1 7 1 902.49 972.30 23.69 o 2 7 1 339.09 329.26 10.44 o 3 7 1 788.66 865.06 27.03 o 4 7 1 25.15 21.53 5.57 o 5 7 1 731.56 808.14 38.79 o 6 7 1 213.61 216.57 10.80 o -6 8 1 9.40 6.70 7.64 o -5 8 1 530.56 516.73 8.18 o -4 8 1 1484.76 1558.98 87.85 o -3 8 1 5.02 -4.35 4.35 o -2 8 1 2900.63 2970.05 78.94 o -1 8 1 61.27 63.09 5.32 o 0 8 1 3139.39 3321.53 21.29 o 1 8 1 229.17 274.80 16.87 o 2 8 1 1009.66 1010.60 10.87 o 3 8 1 1313.29 1358.04 27.00 o 4 8 1 46.64 47.80 6.18 o 5 8 1 1052.07 1117.26 26.09 o -4 9 1 415.47 401.12 8.90 o -3 9 1 243.87 258.78 10.11 o -2 9 1 141.93 123.65 6.72 o -1 9 1 469.70 489.94 19.14 o 0 9 1 157.52 158.32 6.81 o 1 9 1 0.63 -5.16 5.65 o 2 9 1 833.22 797.75 20.79 o 3 9 1 36.64 38.69 6.46 o 4 9 1 709.04 741.08 13.71 o -1 10 1 51.62 44.69 6.86 o 0 10 1 772.91 774.95 18.48 o 1 10 1 622.68 620.22 15.73 o 2 10 1 638.45 625.40 16.49 o -6 0 2 2062.10 2129.42 15.04 o -4 0 2 8788.69 8393.98 49.03 o -2 0 2 79432.80 54987.27 326.00 o 0 0 2 12195.23 8354.88 38.79 o 2 0 2 4309.70 3878.75 30.20 o 4 0 2 235.18 274.20 11.50 o 6 0 2 406.46 376.75 10.39 o 8 0 2 689.81 781.77 9.16 o -8 1 2 217.97 188.78 5.31 o -7 1 2 342.21 375.53 7.27 o -6 1 2 531.81 552.30 7.52 o -5 1 2 365.28 330.89 4.07 o -4 1 2 179.67 190.47 2.42 o -3 1 2 771.25 638.92 19.27 o -2 1 2 4426.87 4345.09 60.38 o -1 1 2 97.32 87.81 4.02 o 0 1 2 1002.13 995.26 20.50 o 1 1 2 4820.82 4682.86 53.04 o 2 1 2 5998.26 5823.91 45.67 o 3 1 2 5466.70 5360.04 49.78 o 4 1 2 4315.88 4115.85 16.84 o 5 1 2 0.26 4.30 1.52 o 6 1 2 1121.31 1109.70 11.33 o 7 1 2 50.79 50.10 2.22 o 8 1 2 259.95 262.70 9.25 o 9 1 2 298.12 280.67 4.40 o -8 2 2 97.34 100.39 5.56 o -7 2 2 1658.13 1807.97 16.43 o -6 2 2 712.03 743.29 9.41 o -5 2 2 977.38 1052.55 11.12 o -4 2 2 1464.88 1433.06 103.57 o -3 2 2 398.34 460.70 17.15 o -2 2 2 2216.12 2347.22 49.23 o -1 2 2 6908.59 7129.63 54.34 o 0 2 2 35.03 56.95 1.78 o 1 2 2 9845.99 10051.57 25.60 o 2 2 2 1440.22 1647.76 54.06 o 3 2 2 8464.23 8393.71 22.30 o 4 2 2 313.99 309.02 9.17 o 5 2 2 4055.29 3927.09 42.71 o 6 2 2 93.24 94.37 2.24 o 7 2 2 1329.68 1312.88 13.04 o 8 2 2 1.55 -0.66 2.59 o 9 2 2 293.50 276.93 5.71 o -9 3 2 18.95 7.14 6.00 o -8 3 2 311.42 344.01 8.59 o -7 3 2 514.04 566.01 10.05 o -6 3 2 214.81 232.31 6.82 o -5 3 2 2651.13 2912.77 22.49 o -4 3 2 5.16 7.77 1.60 o -3 3 2 3337.83 3433.90 21.35 o -2 3 2 25.42 37.30 1.73 o -1 3 2 1915.36 2062.33 16.51 o 0 3 2 623.88 645.80 12.33 o 1 3 2 826.09 982.39 19.10 o 2 3 2 524.28 501.43 14.18 o 3 3 2 190.04 220.53 4.92 o 4 3 2 1995.70 2215.18 14.23 o 5 3 2 233.73 242.98 11.03 o 6 3 2 2171.38 2270.89 13.82 o 7 3 2 198.49 215.80 3.49 o 8 3 2 393.86 453.64 28.10 o 9 3 2 315.37 326.43 4.59 o -9 4 2 8.60 16.49 7.46 o -8 4 2 114.84 125.60 7.01 o -7 4 2 476.73 504.98 10.42 o -6 4 2 1258.08 1293.32 14.72 o -5 4 2 196.46 187.26 7.01 o -4 4 2 1807.52 1810.62 10.52 o -3 4 2 155.85 187.76 3.77 o -2 4 2 7187.82 8083.23 77.19 o -1 4 2 348.90 348.87 4.84 o 0 4 2 4258.18 4713.58 53.87 o 1 4 2 4139.78 4984.34 36.89 o 2 4 2 3365.31 3611.13 24.05 o 3 4 2 2825.02 3060.09 13.53 o 4 4 2 193.48 218.08 6.55 o 5 4 2 5.10 10.48 3.92 o 6 4 2 223.84 233.80 4.97 o 7 4 2 25.61 36.51 4.62 o 8 4 2 196.94 177.36 5.50 o -8 5 2 154.73 149.48 8.59 o -7 5 2 379.63 405.98 10.42 o -6 5 2 503.01 521.92 10.93 o -5 5 2 2271.48 2320.48 13.27 o -4 5 2 1.60 -4.55 7.74 o -3 5 2 4716.04 5039.28 19.95 o -2 5 2 477.75 519.04 8.38 o -1 5 2 3668.68 3877.74 30.75 o 0 5 2 3040.38 3516.61 13.05 o 1 5 2 2074.75 2360.41 30.15 o 2 5 2 1646.48 1872.48 36.74 o 3 5 2 196.22 210.42 3.95 o 4 5 2 712.80 784.56 25.26 o 5 5 2 349.49 398.66 11.45 o 6 5 2 10.39 11.03 4.67 o 7 5 2 473.50 508.81 41.51 o 8 5 2 20.64 23.12 5.59 o -7 6 2 158.80 155.42 8.78 o -6 6 2 100.82 94.01 8.59 o -5 6 2 40.22 47.48 4.29 o -4 6 2 471.58 476.51 18.01 o -3 6 2 127.68 112.50 3.79 o -2 6 2 1325.28 1437.41 21.50 o -1 6 2 75.74 118.51 21.80 o 0 6 2 1870.49 2021.77 22.46 o 1 6 2 518.09 584.46 14.04 o 2 6 2 394.78 424.05 5.51 o 3 6 2 1960.27 2069.98 17.90 o 4 6 2 321.09 371.34 6.39 o 5 6 2 2016.85 2299.75 58.03 o 6 6 2 1.11 5.31 6.89 o 7 6 2 740.45 727.62 13.84 o -6 7 2 734.29 714.29 14.47 o -5 7 2 10.06 7.58 5.04 o -4 7 2 396.57 440.62 12.35 o -3 7 2 418.67 409.82 6.00 o -2 7 2 449.51 468.50 11.50 o -1 7 2 267.71 292.49 10.23 o 0 7 2 3199.50 3564.75 21.04 o 1 7 2 12.51 18.60 4.78 o 2 7 2 2952.12 3229.05 16.23 o 3 7 2 19.90 17.02 3.90 o 4 7 2 3895.21 4349.21 27.04 o 5 7 2 31.30 32.09 9.73 o 6 7 2 1341.19 1244.86 18.01 o -5 8 2 90.25 101.77 6.24 o -4 8 2 902.16 879.58 10.15 o -3 8 2 195.72 170.26 5.57 o -2 8 2 1691.78 1778.88 33.61 o -1 8 2 3.29 2.14 7.46 o 0 8 2 2075.25 2184.35 19.36 o 1 8 2 67.88 76.46 5.88 o 2 8 2 1873.50 1877.60 27.96 o 3 8 2 664.15 697.91 21.67 o 4 8 2 0.95 -2.28 5.79 o 5 8 2 267.40 278.60 7.68 o -4 9 2 66.11 72.88 12.16 o -3 9 2 2056.95 1822.82 20.28 o -2 9 2 249.30 243.79 7.23 o -1 9 2 2794.79 2709.23 45.65 o 0 9 2 81.28 78.55 6.65 o 1 9 2 983.48 1064.13 26.06 o 2 9 2 3.64 -6.04 6.04 o 3 9 2 80.73 67.24 6.68 o 4 9 2 15.71 8.29 6.04 o -2 10 2 366.87 316.14 13.39 o 0 10 2 291.08 267.39 8.78 o 1 10 2 1275.65 1168.73 19.84 o -7 0 3 354.22 388.80 6.00 o -5 0 3 172.38 178.10 3.98 o -3 0 3 18.68 27.67 2.91 o -1 0 3 10137.33 8167.61 48.46 o 1 0 3 10543.47 8938.91 38.53 o 3 0 3 4835.02 4187.46 18.40 o 5 0 3 6409.00 5995.21 25.48 o 7 0 3 959.60 936.36 46.47 o 9 0 3 155.00 164.14 5.62 o -8 1 3 757.24 846.40 10.49 o -7 1 3 650.38 712.08 9.10 o -6 1 3 190.81 195.59 2.96 o -5 1 3 1450.74 1273.60 54.02 o -4 1 3 1871.63 1793.76 27.23 o -3 1 3 1980.95 1883.43 57.36 o -2 1 3 388.16 346.52 12.39 o -1 1 3 4196.84 3787.82 12.14 o 0 1 3 10659.82 10165.37 29.34 o 1 1 3 35.02 38.56 2.61 o 2 1 3 5171.04 4840.88 43.37 o 3 1 3 1220.45 1267.93 13.14 o 4 1 3 2460.62 2450.11 26.89 o 5 1 3 294.61 304.24 6.99 o 6 1 3 333.90 324.04 5.17 o 7 1 3 317.17 298.04 4.40 o 8 1 3 117.57 122.70 3.09 o 9 1 3 123.89 132.05 8.24 o -9 2 3 0.13 -5.12 5.43 o -8 2 3 291.36 326.50 7.96 o -7 2 3 5.59 2.97 4.55 o -6 2 3 1585.58 1613.07 14.47 o -5 2 3 127.55 118.44 5.88 o -4 2 3 10648.93 8749.42 126.45 o -3 2 3 2115.70 2146.25 53.06 o -2 2 3 3678.33 3193.78 83.18 o -1 2 3 729.09 778.17 11.97 o 0 2 3 6901.38 6754.29 19.98 o 1 2 3 495.76 501.88 6.45 o 2 2 3 1893.62 1903.14 14.03 o 3 2 3 157.40 140.62 4.02 o 4 2 3 172.85 174.49 4.77 o 5 2 3 1209.31 1180.45 13.45 o 6 2 3 441.93 424.58 13.73 o 7 2 3 365.82 364.82 9.18 o 8 2 3 390.76 388.29 10.12 o 9 2 3 0.53 -0.94 3.00 o -9 3 3 333.09 354.37 9.48 o -8 3 3 119.44 121.87 7.27 o -7 3 3 623.75 619.59 10.23 o -6 3 3 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