#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214549.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_2214549_Fobs loop_ _publ_author_name 'Slawin, Alexandra M. Z.' 'Nicoll, Sarah L.' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; N-(5-Bromo-2-iodophenyl)-N-methylcyclopentanecarboxamide ; _journal_coeditor_code BT2427 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3407 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.430 _cell_angle_beta 85.395 _cell_angle_gamma 78.849 _cell_length_a 9.0116 _cell_length_b 11.8073 _cell_length_c 13.6970 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file bt2427Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ABER13 SARAH SN06-D2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.82 _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' 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 10.69 39.94 8.02 o 2 0 0 710.28 747.34 14.69 o 3 0 0 257.33 241.47 13.79 o 4 0 0 20446.94 19470.97 317.71 o 5 0 0 280.51 227.22 12.90 o 6 0 0 21123.73 21302.02 414.12 o 7 0 0 4225.83 4141.46 87.45 o 8 0 0 2490.56 2456.70 64.93 o 9 0 0 106.14 50.51 14.70 o -9 1 0 1335.58 1156.99 39.37 o -8 1 0 13163.04 13659.96 203.62 o -7 1 0 334.89 321.63 12.82 o -6 1 0 2460.11 2408.43 73.34 o -5 1 0 2872.41 2969.65 103.52 o -4 1 0 16354.89 13254.20 336.38 o -3 1 0 19.61 45.49 6.33 o -2 1 0 40641.36 34218.23 472.99 o -1 1 0 166.31 114.73 5.39 o 1 1 0 384.70 415.38 14.07 o 3 1 0 13.16 13.23 3.05 o 5 1 0 131.66 112.12 7.78 o 6 1 0 2926.23 2682.28 64.21 o 7 1 0 1393.45 1446.98 23.08 o 8 1 0 11282.06 11880.42 233.09 o 9 1 0 1715.52 1901.20 53.29 o -8 2 0 602.76 678.97 41.00 o -7 2 0 3239.72 3364.56 42.11 o -6 2 0 28027.02 26547.05 1135.88 o -5 2 0 514.79 567.82 15.26 o -4 2 0 1934.87 1870.78 41.71 o -3 2 0 1371.36 1024.16 29.29 o -2 2 0 39413.47 35814.22 481.84 o -1 2 0 2072.72 1974.62 45.97 o 0 2 0 15039.31 13457.08 185.77 o 1 2 0 5058.02 5806.95 97.13 o 2 2 0 7665.94 7336.15 89.68 o 3 2 0 3000.57 3234.51 31.47 o 4 2 0 35302.87 36410.35 1390.53 o 5 2 0 114.93 129.91 19.16 o 6 2 0 13331.57 13161.00 185.61 o 7 2 0 389.90 353.85 17.02 o 8 2 0 1069.31 1064.09 36.03 o 9 2 0 982.12 960.80 25.39 o 10 2 0 4582.57 4554.17 194.71 o -8 3 0 1782.83 1570.45 38.88 o -7 3 0 79.62 93.06 19.27 o -6 3 0 339.79 304.07 28.68 o -5 3 0 1741.56 1618.09 61.71 o -4 3 0 47775.55 46790.75 2875.64 o -3 3 0 122.40 64.31 15.78 o -2 3 0 6501.36 6626.32 200.79 o -1 3 0 3.41 13.13 4.38 o 0 3 0 6777.25 6422.15 67.82 o 1 3 0 2397.57 2813.90 38.70 o 3 3 0 1255.35 1640.15 41.08 o 4 3 0 3610.04 3352.03 85.33 o 5 3 0 587.42 526.77 21.33 o 6 3 0 11714.56 11892.54 170.83 o 7 3 0 1234.50 1418.52 30.42 o 8 3 0 8919.47 8656.83 151.11 o 9 3 0 932.65 873.37 42.49 o 10 3 0 691.03 715.22 39.62 o -7 4 0 1490.32 1314.80 92.34 o -6 4 0 7032.10 6958.37 128.59 o -5 4 0 27.49 29.97 6.23 o -4 4 0 54.02 72.51 12.53 o -3 4 0 701.41 708.68 68.01 o -2 4 0 38055.56 43142.62 1656.28 o -1 4 0 94.77 104.23 7.82 o 1 4 0 130.92 113.98 14.32 o 2 4 0 293.92 566.67 20.26 o 3 4 0 4503.13 5578.13 84.72 o 4 4 0 35563.67 38349.19 411.52 o 5 4 0 5.18 6.92 3.46 o 6 4 0 7130.57 7158.50 131.62 o 7 4 0 2.82 4.00 9.00 o 8 4 0 5749.57 5914.66 187.24 o 9 4 0 4638.01 4253.43 178.89 o 10 4 0 2946.40 2821.87 116.68 o -7 5 0 1593.18 1582.50 178.28 o -6 5 0 126.83 113.35 13.29 o -5 5 0 1864.67 1783.46 79.27 o -4 5 0 14890.70 15571.61 372.02 o -3 5 0 92.20 122.94 18.46 o -2 5 0 632.71 670.22 21.09 o -1 5 0 398.42 483.50 19.78 o 0 5 0 32139.00 35127.68 790.09 o 1 5 0 500.03 540.59 19.29 o 2 5 0 18751.69 20419.24 289.09 o 3 5 0 8.22 7.40 4.74 o 4 5 0 48.18 107.36 15.80 o 5 5 0 6402.78 7238.04 94.21 o 6 5 0 8971.51 9471.94 160.43 o 7 5 0 1615.36 1552.98 56.35 o 8 5 0 3937.06 3868.36 162.66 o 9 5 0 50.49 59.24 11.82 o 10 5 0 949.32 775.53 112.25 o -8 6 0 1579.90 1892.14 125.65 o -7 6 0 71.76 101.04 24.33 o -6 6 0 951.07 931.35 114.98 o -5 6 0 0.49 -0.84 4.29 o -4 6 0 2734.89 2625.76 158.50 o -3 6 0 137.02 158.96 13.83 o -2 6 0 13962.67 14883.17 277.18 o -1 6 0 0.73 15.76 4.13 o 0 6 0 10.63 67.62 11.39 o 1 6 0 10.03 70.35 10.93 o 2 6 0 3737.04 3930.14 117.26 o 3 6 0 10023.56 11539.71 174.51 o 4 6 0 16690.46 18685.79 360.72 o 5 6 0 192.43 224.64 32.24 o 6 6 0 92.07 104.65 29.70 o 7 6 0 3823.92 3620.25 123.46 o 8 6 0 637.02 646.61 128.82 o 9 6 0 2469.46 2472.31 113.95 o 10 6 0 1388.46 1269.97 69.77 o -8 7 0 2362.22 2593.41 144.98 o -7 7 0 1883.19 1915.52 124.89 o -6 7 0 2975.54 3251.66 136.46 o -5 7 0 107.22 81.20 12.90 o -4 7 0 2634.58 2597.35 110.42 o -3 7 0 27.16 47.70 6.31 o -2 7 0 2286.71 2374.97 76.14 o -1 7 0 1457.79 1494.33 41.21 o 0 7 0 5195.70 5157.26 79.44 o 1 7 0 63.03 118.04 22.94 o 2 7 0 2010.05 2062.96 37.22 o 3 7 0 223.80 180.19 25.36 o 4 7 0 378.77 504.35 28.95 o 5 7 0 9100.27 10449.09 215.36 o 6 7 0 5537.07 6022.50 144.69 o 7 7 0 436.65 426.75 44.35 o 8 7 0 382.77 275.08 89.02 o 9 7 0 1016.06 869.68 79.55 o 10 7 0 808.72 843.67 60.20 o -7 8 0 3.74 26.64 20.87 o -6 8 0 2970.73 3666.36 188.15 o -5 8 0 804.39 760.93 37.09 o -4 8 0 1.83 9.13 4.12 o -3 8 0 58.20 84.60 9.55 o -2 8 0 4917.51 4737.51 96.60 o -1 8 0 41.89 61.26 10.84 o 0 8 0 3495.35 3414.58 73.60 o 1 8 0 3155.36 3594.82 65.71 o 2 8 0 2588.71 2882.97 67.12 o 3 8 0 1884.08 1715.94 40.12 o 4 8 0 1821.79 1838.79 55.44 o 5 8 0 6.85 4.93 12.47 o 6 8 0 47.90 63.96 17.57 o 7 8 0 9024.95 9884.05 331.43 o 8 8 0 1702.34 1868.41 94.17 o 9 8 0 2319.63 2301.55 149.00 o 10 8 0 153.86 99.81 47.95 o -7 9 0 1046.27 677.24 295.28 o -6 9 0 174.26 121.68 35.80 o -5 9 0 195.83 137.67 28.06 o -4 9 0 2008.44 1891.83 144.83 o -3 9 0 18.49 23.95 5.47 o -2 9 0 3057.22 2934.86 61.98 o -1 9 0 916.85 993.64 34.60 o 0 9 0 3080.79 2988.32 79.14 o 1 9 0 19.29 10.82 11.62 o 2 9 0 3939.81 4066.63 102.03 o 3 9 0 4487.97 4438.63 113.04 o 4 9 0 19.50 24.45 11.09 o 5 9 0 6649.48 7296.20 176.61 o 6 9 0 1371.52 1358.97 81.36 o 7 9 0 7.35 21.11 14.94 o 8 9 0 31.31 36.39 23.08 o 9 9 0 4562.94 4631.38 173.67 o -6 10 0 7289.99 7627.76 400.33 o -5 10 0 80.90 -0.09 35.72 o -4 10 0 74.20 100.50 15.51 o -3 10 0 23.42 5.82 7.39 o -2 10 0 0.16 23.32 9.87 o -1 10 0 153.10 186.18 44.89 o 0 10 0 7364.34 7735.81 339.15 o 1 10 0 4222.74 4214.67 96.96 o 2 10 0 470.47 451.11 47.55 o 3 10 0 964.33 1007.31 39.97 o 4 10 0 1222.83 1253.72 71.99 o 5 10 0 706.11 688.81 32.36 o 6 10 0 684.50 677.27 42.08 o 7 10 0 10418.37 11407.16 327.29 o 8 10 0 88.42 84.10 34.69 o 9 10 0 98.59 122.15 33.27 o -5 11 0 142.91 78.59 33.63 o -4 11 0 7590.59 8115.85 340.67 o -3 11 0 32.26 31.30 11.09 o -2 11 0 1238.45 1312.15 52.40 o -1 11 0 603.99 628.20 36.34 o 0 11 0 54.11 69.40 13.41 o 1 11 0 25.90 17.14 9.24 o 2 11 0 1564.30 1579.84 45.80 o 3 11 0 3362.35 3584.11 103.60 o 4 11 0 171.64 205.93 38.72 o 5 11 0 2948.55 2812.26 102.61 o 6 11 0 157.98 130.98 24.32 o 7 11 0 131.11 183.64 38.48 o 8 11 0 592.39 547.48 94.33 o -4 12 0 29.48 -10.59 36.34 o -3 12 0 37.29 30.33 15.38 o -2 12 0 6896.58 6908.38 201.13 o -1 12 0 492.14 453.67 44.05 o 0 12 0 3997.19 3439.64 368.62 o 1 12 0 1753.16 1673.26 70.62 o 2 12 0 55.25 26.07 16.01 o 3 12 0 71.74 43.38 11.53 o 4 12 0 2280.79 2250.06 84.54 o 5 12 0 3484.91 3350.41 109.17 o 6 12 0 264.12 277.57 53.66 o 7 12 0 3966.27 4536.60 208.63 o -2 13 0 391.68 280.40 46.02 o -1 13 0 1.05 12.47 8.13 o 0 13 0 2316.32 2440.05 81.85 o 1 13 0 63.37 47.20 13.05 o 2 13 0 6750.73 6580.67 184.82 o 3 13 0 3966.86 3859.58 120.01 o 4 13 0 591.16 522.12 113.85 o 5 13 0 28.18 11.79 14.60 o 6 13 0 1386.23 1253.68 106.03 o 0 14 0 2547.50 2609.80 101.07 o 1 14 0 627.03 569.58 68.39 o 2 14 0 873.93 922.50 72.94 o 3 14 0 11.52 6.57 18.21 o 4 14 0 3187.30 3205.56 184.88 o -3 -14 1 94.02 113.43 27.00 o -2 -14 1 316.24 283.60 58.40 o -1 -14 1 5179.73 5025.23 181.58 o 0 -14 1 75.86 64.78 22.87 o -5 -13 1 2818.27 2761.92 193.32 o -4 -13 1 93.69 69.24 19.45 o -3 -13 1 7924.43 7895.09 225.69 o -2 -13 1 960.39 798.87 72.23 o -1 -13 1 8.58 7.11 12.59 o 0 -13 1 242.77 183.25 27.44 o 1 -13 1 5913.79 5678.38 154.02 o 2 -13 1 67.85 87.72 25.36 o -7 -12 1 5048.98 5049.58 155.24 o -6 -12 1 669.08 502.86 120.69 o -5 -12 1 1421.54 1589.97 64.84 o -4 -12 1 27.45 31.35 11.39 o -3 -12 1 3842.89 3937.60 291.98 o -2 -12 1 51.38 51.98 12.87 o -1 -12 1 13331.76 13664.20 375.90 o 0 -12 1 182.59 164.25 26.45 o 1 -12 1 502.08 445.97 75.97 o 2 -12 1 261.25 246.93 53.93 o 3 -12 1 3375.97 3562.44 86.51 o 4 -12 1 98.83 79.69 24.26 o -8 -11 1 703.66 434.09 166.82 o -7 -11 1 915.91 955.24 57.60 o -6 -11 1 1023.28 985.07 63.43 o -5 -11 1 11831.02 12211.22 464.30 o -4 -11 1 1169.82 1151.24 60.81 o -3 -11 1 2582.92 2639.82 80.87 o -2 -11 1 232.98 186.05 35.53 o -1 -11 1 1289.51 1380.91 69.49 o 0 -11 1 9.13 11.34 9.93 o 1 -11 1 15377.59 14642.58 423.63 o 2 -11 1 265.26 313.20 40.85 o 3 -11 1 1767.54 1651.51 53.63 o 4 -11 1 10.18 19.37 9.52 o 5 -11 1 1100.82 1090.27 317.58 o -9 -10 1 2512.64 2442.87 135.76 o -8 -10 1 466.25 516.16 43.91 o -7 -10 1 10414.65 11274.30 324.50 o -6 -10 1 1036.03 1115.78 48.45 o -5 -10 1 1895.61 1909.59 59.58 o -4 -10 1 347.24 445.01 46.79 o -3 -10 1 17429.66 18343.87 380.60 o -2 -10 1 22.49 22.12 8.40 o -1 -10 1 10072.03 9732.94 205.30 o 0 -10 1 110.86 136.90 21.72 o 1 -10 1 463.39 551.81 69.21 o 2 -10 1 16.14 7.19 4.69 o 3 -10 1 10977.03 11594.59 272.13 o 4 -10 1 204.12 164.96 23.69 o 5 -10 1 4124.83 4089.42 196.93 o 6 -10 1 1092.11 914.72 297.91 o -9 -9 1 2562.31 2441.95 134.07 o -8 -9 1 379.89 347.40 108.31 o -7 -9 1 3046.24 3178.77 107.96 o -6 -9 1 1190.81 1105.42 55.14 o -5 -9 1 21410.33 23113.67 636.04 o -4 -9 1 616.33 548.79 27.73 o -3 -9 1 3440.73 3422.71 95.56 o -2 -9 1 13.00 3.45 8.18 o -1 -9 1 15720.89 16186.59 355.44 o 0 -9 1 129.47 111.34 15.79 o 1 -9 1 25308.28 27426.96 649.24 o 2 -9 1 49.51 72.87 16.50 o 3 -9 1 611.94 659.41 40.57 o 4 -9 1 185.08 162.60 21.06 o 5 -9 1 5349.72 5199.76 129.95 o 6 -9 1 0.92 2.84 30.23 o 7 -9 1 6033.02 7608.88 386.28 o -10 -8 1 1502.13 1432.72 86.41 o -9 -8 1 5571.85 5785.28 227.61 o -8 -8 1 67.20 74.10 38.16 o -7 -8 1 6598.55 6530.68 166.52 o -6 -8 1 5.19 4.22 20.20 o -5 -8 1 2538.87 2736.78 77.39 o -4 -8 1 1525.99 1557.49 68.93 o -3 -8 1 27296.69 29945.06 577.57 o -2 -8 1 156.20 189.99 32.20 o -1 -8 1 11592.50 11611.08 174.95 o 0 -8 1 484.72 574.83 17.43 o 1 -8 1 4378.08 4320.76 79.98 o 2 -8 1 62.26 60.58 8.64 o 3 -8 1 24597.97 25687.97 256.56 o 4 -8 1 215.95 179.26 20.64 o 5 -8 1 2758.89 2479.88 70.38 o 6 -8 1 59.54 31.74 7.50 o 7 -8 1 1574.67 2001.06 124.44 o -10 -7 1 15.53 19.53 10.72 o -9 -7 1 563.92 473.25 47.99 o -8 -7 1 716.16 548.14 36.88 o -7 -7 1 5349.77 5990.89 142.54 o -6 -7 1 859.85 943.14 41.18 o -5 -7 1 17916.04 18531.00 366.20 o -4 -7 1 101.43 148.61 18.35 o -3 -7 1 1238.67 1049.67 25.49 o -2 -7 1 105.01 169.11 22.11 o -1 -7 1 27807.49 29806.65 690.05 o 0 -7 1 213.36 187.27 23.14 o 1 -7 1 14029.93 13693.15 188.63 o 2 -7 1 313.98 267.07 35.80 o 4 -7 1 2581.09 2573.84 139.11 o 5 -7 1 12365.48 13060.98 663.60 o 6 -7 1 7.78 16.74 24.61 o 7 -7 1 1932.75 2326.89 142.22 o 8 -7 1 199.34 210.77 37.29 o -10 -6 1 4189.47 3911.68 156.09 o -9 -6 1 6644.91 6164.66 257.34 o -8 -6 1 422.16 329.47 33.41 o -7 -6 1 2241.57 2511.63 94.12 o -6 -6 1 561.68 528.59 19.16 o -5 -6 1 6413.20 6653.92 109.55 o -4 -6 1 67.21 67.33 10.26 o -3 -6 1 27770.37 28390.04 408.79 o -2 -6 1 27.82 121.30 24.44 o -1 -6 1 2178.90 2230.36 59.02 o 0 -6 1 84.42 145.54 26.77 o 1 -6 1 15966.27 16542.37 279.81 o 2 -6 1 491.51 605.27 55.08 o 4 -6 1 479.04 509.45 28.63 o 5 -6 1 220.56 193.20 21.13 o 6 -6 1 790.56 761.99 43.13 o 7 -6 1 6495.37 7990.13 342.08 o 8 -6 1 172.60 179.26 66.67 o -10 -5 1 2.56 3.65 8.24 o -9 -5 1 114.75 140.70 33.31 o -8 -5 1 7707.69 7537.84 253.24 o -7 -5 1 16305.40 16164.36 274.49 o -6 -5 1 452.61 454.07 24.51 o -5 -5 1 5099.38 5164.61 70.48 o -4 -5 1 11.28 26.56 8.17 o -3 -5 1 4210.80 4968.64 57.02 o -2 -5 1 29.11 37.35 8.13 o 0 -5 1 68.69 113.15 18.19 o 1 -5 1 5707.52 5823.48 162.42 o 2 -5 1 1412.20 1540.37 49.00 o 3 -5 1 2870.16 2753.48 96.30 o 4 -5 1 4090.07 3783.46 67.70 o 5 -5 1 24303.41 25505.53 1189.02 o 6 -5 1 1152.61 1139.81 51.28 o 7 -5 1 1709.88 1710.54 107.64 o -10 -4 1 1649.34 1530.74 65.99 o -9 -4 1 4791.63 4459.32 196.86 o -8 -4 1 17.00 6.00 6.14 o -7 -4 1 906.30 947.14 29.04 o -6 -4 1 1359.99 1550.05 40.32 o -5 -4 1 8108.31 8483.22 106.48 o -4 -4 1 744.28 823.85 23.19 o -3 -4 1 19655.63 21795.77 383.95 o -2 -4 1 2795.25 3439.32 36.09 o -1 -4 1 1193.97 1388.61 27.77 o 0 -4 1 1745.05 1749.91 24.66 o 1 -4 1 25435.95 24236.55 373.75 o 2 -4 1 1592.58 1638.79 52.23 o 3 -4 1 10333.32 11513.67 153.33 o 4 -4 1 97.70 74.78 13.96 o 5 -4 1 241.26 187.89 24.48 o 6 -4 1 10419.25 11019.67 549.37 o 7 -4 1 9049.16 9948.12 297.74 o 8 -4 1 32.63 10.68 5.53 o -10 -3 1 649.65 554.01 65.12 o -9 -3 1 30.07 32.72 8.62 o -8 -3 1 1483.49 1286.53 29.69 o -7 -3 1 4477.72 4388.65 84.99 o -6 -3 1 64.41 116.41 17.12 o -5 -3 1 31.31 37.61 6.59 o -4 -3 1 1.97 5.44 3.66 o -3 -3 1 53.69 60.70 8.39 o -2 -3 1 1167.97 1287.11 19.85 o 0 -3 1 11.40 33.98 6.48 o 1 -3 1 26.30 42.14 16.73 o 2 -3 1 7247.70 7755.96 90.01 o 3 -3 1 12048.98 10831.17 239.76 o 4 -3 1 7825.72 7853.64 126.19 o 5 -3 1 9061.92 9030.21 282.13 o 6 -3 1 25.91 24.96 5.46 o 7 -3 1 16.80 12.89 10.83 o 8 -3 1 4046.66 3629.62 154.26 o -9 -2 1 5.00 6.59 6.43 o -8 -2 1 3.30 10.91 4.13 o -7 -2 1 499.59 507.43 21.95 o -6 -2 1 1911.80 1980.95 74.33 o -5 -2 1 14289.85 14976.04 250.15 o -4 -2 1 288.39 356.41 13.47 o -3 -2 1 48.96 76.90 10.78 o -2 -2 1 38.48 43.54 6.33 o -1 -2 1 559.19 618.01 17.74 o 0 -2 1 4998.15 4968.74 103.23 o 2 -2 1 174.12 73.55 72.01 o 3 -2 1 729.11 563.14 18.52 o 4 -2 1 6284.73 5709.23 117.23 o 5 -2 1 957.54 917.11 26.48 o 6 -2 1 12306.30 11460.04 288.64 o 7 -2 1 5725.33 5597.68 200.71 o 8 -2 1 24.41 16.13 4.30 o -9 -1 1 49.84 49.64 12.64 o -8 -1 1 981.57 1140.84 41.56 o -7 -1 1 1592.50 1359.13 24.54 o -6 -1 1 689.79 851.10 44.17 o -5 -1 1 7851.01 8423.08 174.25 o -4 -1 1 53.03 122.99 6.75 o -3 -1 1 6858.28 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