#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213445.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_2213445_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-methylcyclohexanecarboxamide ; _journal_coeditor_code LH2343 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2117 _journal_page_last o2119 _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 88.495 _cell_angle_beta 84.782 _cell_angle_gamma 79.050 _cell_length_a 9.0837 _cell_length_b 12.2016 _cell_length_c 13.7020 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8299 _[local]_cod_data_source_file lh2343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ABER12 SARAH' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.21 _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 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39.67 o -4 2 0 4368.17 3806.32 44.45 o -3 2 0 690.10 719.45 38.15 o -2 2 0 32605.82 30169.99 388.89 o -1 2 0 5186.22 5597.30 197.73 o 0 2 0 16755.94 15421.80 179.07 o 1 2 0 5780.91 5354.74 94.76 o 2 2 0 6474.08 5835.35 127.35 o 3 2 0 2527.74 2643.74 143.81 o 4 2 0 34131.73 33821.36 1005.34 o 5 2 0 200.03 258.28 30.51 o 6 2 0 14229.98 15387.78 884.20 o 7 2 0 124.98 145.81 19.02 o 8 2 0 726.55 619.72 104.28 o 9 2 0 1333.45 1132.89 99.95 o -10 3 0 2973.43 3290.83 190.25 o -9 3 0 364.84 331.03 104.59 o -8 3 0 3545.61 4067.32 186.74 o -7 3 0 79.81 60.12 13.87 o -6 3 0 842.47 921.79 71.71 o -5 3 0 23.80 53.04 8.10 o -4 3 0 42564.94 42206.12 170.79 o -3 3 0 545.38 475.10 29.27 o -2 3 0 15265.92 14632.02 260.52 o -1 3 0 414.94 254.74 28.98 o 0 3 0 2535.95 2678.54 64.11 o 1 3 0 4495.46 4644.88 92.98 o 2 3 0 72678.16 68158.50 961.10 o 3 3 0 2145.05 1926.09 64.04 o 4 3 0 4666.49 4294.83 93.58 o 5 3 0 1185.28 1061.34 67.33 o 6 3 0 9404.54 9480.64 229.78 o 7 3 0 1415.59 1441.16 151.72 o 8 3 0 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0 212.87 293.62 32.77 o 5 5 0 6917.42 7220.42 392.64 o 6 5 0 5259.75 5256.50 116.04 o 7 5 0 2388.78 2310.71 71.93 o 8 5 0 3570.55 3229.80 373.33 o 9 5 0 17.26 19.63 19.60 o -8 6 0 2198.66 2183.01 499.00 o -7 6 0 0.77 -38.57 44.11 o -6 6 0 1828.60 1668.30 101.93 o -5 6 0 3.10 8.03 9.19 o -4 6 0 2251.76 2444.23 174.22 o -3 6 0 2159.72 2118.33 79.80 o -2 6 0 11191.73 10761.01 158.21 o -1 6 0 830.88 881.34 80.77 o 0 6 0 114.44 94.12 23.12 o 1 6 0 872.66 1007.41 66.03 o 2 6 0 1777.11 1806.73 56.25 o 3 6 0 18084.18 18439.85 206.83 o 4 6 0 13055.54 13014.38 301.65 o 5 6 0 13.49 50.55 40.95 o 6 6 0 41.94 45.12 13.57 o 7 6 0 2301.76 2169.98 98.97 o 8 6 0 28.25 28.88 14.41 o -8 7 0 757.11 619.05 191.78 o -7 7 0 43.32 19.30 25.23 o -6 7 0 1820.76 1748.37 175.46 o -5 7 0 186.43 209.68 18.49 o -4 7 0 4247.06 4005.65 230.07 o -3 7 0 49.86 57.40 11.43 o -2 7 0 597.00 581.35 56.90 o -1 7 0 6106.02 5946.19 144.29 o 0 7 0 373.74 410.46 51.79 o 1 7 0 1446.46 1650.97 167.84 o 2 7 0 4296.02 4306.57 138.61 o 3 7 0 4.95 -0.50 25.39 o 4 7 0 206.42 228.35 28.20 o 5 7 0 13228.05 12798.21 240.79 o 6 7 0 1990.51 2046.25 112.66 o 7 7 0 830.69 920.48 144.78 o 8 7 0 423.70 392.75 48.75 o 9 7 0 847.67 787.68 103.00 o -7 8 0 42.12 42.39 18.02 o -6 8 0 350.98 261.14 34.13 o -5 8 0 321.50 315.92 34.20 o -4 8 0 492.73 435.50 49.08 o -3 8 0 2370.13 2441.91 190.91 o -2 8 0 6354.51 6596.28 155.12 o -1 8 0 26.64 -3.04 19.18 o 0 8 0 1963.65 1960.00 162.60 o 1 8 0 9331.20 9469.73 179.92 o 2 8 0 537.70 638.29 69.84 o 3 8 0 4645.16 4833.25 151.75 o 4 8 0 1074.28 1195.44 115.31 o 5 8 0 35.84 20.24 21.70 o 6 8 0 10.14 12.88 28.11 o 7 8 0 7874.75 8104.22 304.61 o 8 8 0 396.98 333.71 67.69 o 9 8 0 3253.42 3118.95 289.74 o 10 8 0 38.73 8.30 33.22 o -6 9 0 31.62 95.22 29.67 o -5 9 0 2.17 4.71 23.30 o -4 9 0 354.01 298.52 42.39 o -3 9 0 97.88 56.43 14.82 o -2 9 0 2564.37 2341.06 111.83 o -1 9 0 7294.93 7330.11 202.50 o 0 9 0 983.12 904.61 89.29 o 1 9 0 520.58 523.80 59.74 o 2 9 0 1173.27 1264.59 108.80 o 3 9 0 3067.06 3048.90 206.97 o 4 9 0 736.48 890.42 110.50 o 5 9 0 12363.88 13273.17 245.72 o 6 9 0 333.09 293.08 45.44 o 7 9 0 51.58 70.87 26.72 o 8 9 0 2.81 57.06 22.91 o 9 9 0 2554.51 2083.56 363.01 o -6 10 0 4183.17 4273.59 184.41 o -5 10 0 672.74 579.61 122.56 o -4 10 0 276.60 375.87 54.95 o -3 10 0 2165.36 2211.14 274.36 o -2 10 0 5.61 7.11 30.98 o -1 10 0 495.22 501.90 60.06 o 0 10 0 2927.02 2824.65 271.94 o 1 10 0 6309.31 6435.33 263.84 o 2 10 0 451.75 469.87 49.66 o 3 10 0 4913.03 5333.06 212.50 o 4 10 0 270.93 306.66 43.04 o 5 10 0 287.66 328.69 50.08 o 6 10 0 941.96 988.46 108.13 o 7 10 0 10250.49 10545.09 343.74 o 8 10 0 37.15 20.97 23.07 o 9 10 0 446.74 384.47 81.48 o -5 11 0 22.90 -28.32 42.99 o -4 11 0 1760.66 1666.88 320.76 o -3 11 0 1031.63 765.31 104.59 o -2 11 0 1910.12 1547.63 234.28 o -1 11 0 4139.78 4198.50 199.37 o 0 11 0 326.90 295.46 41.56 o 1 11 0 60.02 17.02 29.29 o 2 11 0 360.79 414.91 85.80 o 3 11 0 2788.63 2935.49 173.49 o 4 11 0 528.07 512.43 62.19 o 5 11 0 6167.94 6846.28 254.93 o 6 11 0 685.25 645.07 86.05 o 7 11 0 66.89 52.19 31.14 o 8 11 0 248.82 93.03 40.63 o -4 12 0 415.22 282.38 94.58 o -3 12 0 41.58 33.53 15.79 o -2 12 0 1660.43 1336.68 210.70 o -1 12 0 454.05 371.97 50.81 o 0 12 0 3015.04 2995.83 257.44 o 1 12 0 6667.33 7309.00 277.58 o 2 12 0 594.75 533.96 82.33 o 3 12 0 95.45 103.69 35.43 o 4 12 0 417.51 545.07 74.55 o 5 12 0 1547.18 1369.62 178.19 o 6 12 0 561.31 519.59 75.97 o 7 12 0 4908.07 5483.48 196.49 o -3 13 0 1420.93 960.73 227.34 o -2 13 0 1473.49 954.62 186.23 o -1 13 0 744.82 496.45 103.63 o 0 13 0 869.16 552.08 188.92 o 1 13 0 13.40 24.36 21.99 o 2 13 0 2754.04 2261.14 410.68 o 3 13 0 4960.03 4802.88 350.44 o 4 13 0 1636.37 1443.92 368.69 o 5 13 0 632.61 643.09 74.65 o 6 13 0 498.93 493.65 72.93 o -1 14 0 0.96 19.02 20.32 o 0 14 0 2099.52 1155.99 244.32 o 1 14 0 3461.43 3221.26 319.07 o 2 14 0 1259.97 1027.16 238.58 o 3 14 0 75.26 65.22 39.83 o 4 14 0 694.27 483.53 168.60 o -4 -14 1 387.37 325.53 57.98 o -3 -14 1 518.03 489.55 122.06 o -2 -14 1 4.21 37.44 24.80 o -1 -14 1 2129.32 1429.09 217.00 o 0 -14 1 1674.76 1253.75 256.91 o 1 -14 1 43.20 64.46 32.63 o -6 -13 1 218.46 219.17 43.71 o -5 -13 1 1875.27 1673.45 348.75 o -4 -13 1 475.58 404.63 114.13 o -3 -13 1 2663.36 3273.92 194.48 o -2 -13 1 2410.22 2061.10 393.13 o -1 -13 1 601.78 652.88 101.92 o 0 -13 1 618.03 480.46 69.30 o 1 -13 1 5578.98 5346.74 373.53 o 2 -13 1 1272.65 792.27 162.02 o 3 -13 1 169.67 110.91 31.53 o -7 -12 1 2046.66 1195.45 299.42 o -6 -12 1 2085.09 1776.71 261.34 o -5 -12 1 1419.68 1355.36 236.60 o -4 -12 1 445.10 867.93 138.82 o -3 -12 1 3610.23 3789.42 453.63 o -1 -12 1 7653.71 8514.67 350.84 o 0 -12 1 2882.40 2796.27 384.91 o 1 -12 1 373.60 288.02 75.97 o 2 -12 1 1178.53 927.63 160.02 o 3 -12 1 7209.17 7197.76 308.80 o 4 -12 1 366.14 205.29 68.52 o -8 -11 1 651.71 476.61 80.42 o -7 -11 1 2169.12 2214.03 354.55 o -6 -11 1 388.15 414.98 56.90 o -5 -11 1 6888.05 7564.53 256.55 o -4 -11 1 2776.38 4532.29 276.16 o -3 -11 1 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502.47 o -7 -5 1 17432.40 17811.97 261.93 o -6 -5 1 913.31 1026.14 110.75 o -5 -5 1 5098.54 5179.52 174.72 o -4 -5 1 16.38 0.00 11.32 o -3 -5 1 7714.44 7292.86 247.19 o -2 -5 1 109.52 112.83 22.58 o -1 -5 1 51861.52 50972.83 390.71 o 0 -5 1 223.76 219.58 40.63 o 1 -5 1 2444.02 2196.02 61.00 o 2 -5 1 1185.35 1214.66 59.55 o 3 -5 1 4486.45 4533.32 119.25 o 4 -5 1 742.27 760.00 67.20 o 5 -5 1 30062.66 32881.07 1044.86 o 6 -5 1 2.66 -1.59 14.82 o 7 -5 1 588.82 661.34 146.44 o 8 -5 1 1123.42 1231.66 296.46 o 9 -5 1 2485.14 2738.51 174.86 o -8 -4 1 541.71 443.02 97.03 o -7 -4 1 227.76 190.87 18.54 o -6 -4 1 1022.52 994.36 52.79 o -5 -4 1 10216.39 9936.65 290.42 o -4 -4 1 429.01 566.92 78.31 o -3 -4 1 19378.24 18706.89 472.19 o -2 -4 1 7776.39 8002.38 179.26 o -1 -4 1 3518.43 3344.52 88.10 o 0 -4 1 63.13 43.81 32.77 o 1 -4 1 25986.10 25383.38 407.12 o 2 -4 1 311.80 300.67 42.76 o 3 -4 1 7688.45 7482.58 89.51 o 4 -4 1 1243.88 1216.64 39.93 o 5 -4 1 75.57 72.51 10.15 o 6 -4 1 4139.29 4306.34 68.93 o 7 -4 1 12257.65 13155.08 483.89 o 8 -4 1 28.90 60.27 25.45 o 9 -4 1 928.01 872.51 268.66 o -9 -3 1 46.68 53.01 26.30 o -8 -3 1 320.63 265.76 50.77 o -7 -3 1 7716.27 8055.85 198.17 o -6 -3 1 105.14 98.47 26.14 o -5 -3 1 112.22 106.46 13.57 o -4 -3 1 23.72 49.87 21.70 o -3 -3 1 715.14 755.81 53.97 o -2 -3 1 1854.84 1652.69 84.49 o -1 -3 1 20351.65 19683.80 332.38 o 0 -3 1 109.82 208.15 35.99 o 1 -3 1 50.42 -16.75 16.75 o 2 -3 1 3119.04 2778.75 51.27 o 3 -3 1 12257.35 11746.29 112.03 o 4 -3 1 6374.74 6156.87 60.87 o 5 -3 1 9341.21 9086.57 131.20 o 6 -3 1 129.22 109.83 10.72 o 7 -3 1 537.21 583.91 103.22 o 8 -3 1 2564.05 2826.80 146.58 o 9 -3 1 3977.91 4441.89 193.80 o 10 -3 1 1015.55 732.47 325.52 o -9 -2 1 339.79 246.67 61.89 o -8 -2 1 71.84 67.15 14.76 o -7 -2 1 140.51 129.12 17.51 o -6 -2 1 715.12 735.18 77.50 o -5 -2 1 17170.32 18235.07 280.02 o -4 -2 1 2138.81 2182.57 50.14 o -3 -2 1 428.87 384.80 62.44 o -2 -2 1 272.38 275.09 55.72 o -1 -2 1 917.93 925.27 53.44 o 0 -2 1 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