#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181216 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229527.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_2229527_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Quintero, David E.' 'Zuluaga, Fabio' 'Haiduke, Roberto L. A.' 'Kennedy, Alan R.' _publ_section_title ; 2-Bromo-2-methyl-N-(4-nitrophenyl)propanamide ; _journal_coeditor_code TK2720 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o659 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.837 _cell_angle_gamma 90.000 _cell_length_a 24.1245 _cell_length_b 5.8507 _cell_length_c 15.4723 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7332 _cod_data_source_file tk2720Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rodolfoh in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.60 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 41368.28 38781.64 611.54 o 6 0 0 64119.04 60658.99 677.79 o 8 0 0 16190.42 16308.96 303.27 o 10 0 0 786.32 678.06 42.96 o 12 0 0 25027.61 23803.39 1970.91 o 14 0 0 12103.58 13032.79 477.24 o 16 0 0 4881.73 5337.19 311.03 o 18 0 0 17457.45 18597.48 630.68 o 20 0 0 10273.92 11645.61 507.74 o 22 0 0 4072.72 4712.39 324.47 o 24 0 0 18327.92 19899.14 714.36 o 26 0 0 5747.09 6396.67 397.14 o 28 0 0 1757.18 1727.54 221.60 o 30 0 0 6320.64 7083.19 463.40 o 32 0 0 252.13 461.48 124.96 o 3 1 0 16320.73 15869.27 256.11 o 5 1 0 4389.95 4626.77 90.47 o 7 1 0 41246.37 41348.09 405.10 o 9 1 0 1666.50 1667.90 63.33 o 11 1 0 22522.58 22881.67 327.97 o 13 1 0 11986.84 11629.79 166.90 o 15 1 0 505.82 561.17 51.31 o 17 1 0 3439.94 3451.98 126.15 o 19 1 0 5462.53 5692.68 252.62 o 21 1 0 4.50 13.89 38.44 o 23 1 0 263.71 277.83 63.71 o 25 1 0 2941.85 2976.11 172.84 o 27 1 0 156.25 195.19 58.87 o 29 1 0 1141.95 1113.38 108.92 o 31 1 0 4229.27 4730.31 240.43 o 0 2 0 567.09 623.35 99.86 o 2 2 0 1102.53 1375.56 105.96 o 4 2 0 2394.78 2847.11 113.27 o 6 2 0 97.97 92.97 22.07 o 8 2 0 8814.83 9629.76 209.70 o 10 2 0 1647.23 1929.82 121.40 o 12 2 0 1582.36 1518.01 87.22 o 14 2 0 436.04 424.89 46.93 o 16 2 0 110.91 113.56 16.09 o 18 2 0 17.14 17.22 23.03 o 20 2 0 42.58 41.33 30.37 o 22 2 0 148.52 128.71 59.22 o 24 2 0 60.16 64.54 45.18 o 26 2 0 0.94 -79.71 70.06 o 28 2 0 5.61 54.14 101.68 o 30 2 0 301.72 217.10 116.66 o 1 3 0 11195.93 11987.47 384.14 o 3 3 0 2645.80 3203.19 191.64 o 5 3 0 3259.90 3244.67 191.85 o 7 3 0 14475.06 14549.24 425.89 o 9 3 0 955.49 983.53 129.21 o 11 3 0 1851.63 1877.87 142.33 o 13 3 0 7823.39 8114.68 247.47 o 15 3 0 4.48 7.50 21.43 o 17 3 0 3946.34 3960.79 168.73 o 19 3 0 4192.11 4274.38 193.52 o 21 3 0 11.88 27.63 48.05 o 23 3 0 3039.89 2982.08 234.07 o 25 3 0 4024.83 3954.42 295.05 o 27 3 0 688.12 573.95 104.48 o 29 3 0 3446.42 3317.31 280.97 o 0 4 0 44726.32 45099.52 1288.07 o 2 4 0 4194.25 3489.11 227.18 o 4 4 0 9647.18 10057.32 393.59 o 6 4 0 25760.11 26043.24 660.77 o 8 4 0 7312.50 6774.18 322.04 o 10 4 0 12235.90 12503.83 438.02 o 12 4 0 7779.73 7525.55 332.30 o 14 4 0 7139.71 6830.89 313.96 o 16 4 0 409.37 453.08 87.04 o 18 4 0 12068.54 12592.97 637.90 o 20 4 0 3648.44 3482.35 225.42 o 22 4 0 2190.84 2303.59 213.68 o 24 4 0 3010.38 3195.59 265.76 o 26 4 0 1165.11 1305.30 218.69 o 1 5 0 2839.43 2761.56 227.33 o 3 5 0 46.04 130.65 70.16 o 5 5 0 732.30 747.49 112.76 o 7 5 0 5399.25 5840.28 331.76 o 9 5 0 53.54 34.38 42.16 o 11 5 0 1512.01 1733.27 212.77 o 13 5 0 3947.32 3993.99 269.02 o 15 5 0 1.49 -71.77 63.11 o 17 5 0 1272.01 1286.63 230.09 o 19 5 0 2000.13 1910.94 270.52 o 21 5 0 614.10 661.78 176.86 o 23 5 0 1028.96 848.31 162.35 o 0 6 0 4056.98 3683.18 401.76 o 2 6 0 221.89 331.64 98.91 o 4 6 0 40.83 -15.20 99.60 o 6 6 0 2331.85 2387.69 230.60 o 8 6 0 1167.38 972.76 146.04 o 10 6 0 614.97 692.43 158.59 o 12 6 0 46.33 16.82 50.36 o 14 6 0 333.73 319.41 80.34 o 16 6 0 59.39 174.12 135.46 o 18 6 0 692.83 523.12 147.10 o 20 6 0 443.91 696.50 195.30 o 1 7 0 2481.52 2692.45 266.80 o 3 7 0 3.24 -109.45 85.41 o 5 7 0 1780.53 2005.47 230.12 o 7 7 0 2976.10 3100.99 291.14 o 9 7 0 564.30 471.57 99.72 o 11 7 0 2374.90 2465.86 259.17 o 13 7 0 4212.57 4359.08 458.81 o -31 1 1 890.98 963.70 110.98 o -29 1 1 1097.18 1067.23 109.31 o -27 1 1 1098.95 1074.73 120.63 o -25 1 1 5956.97 6293.27 309.68 o -23 1 1 355.31 533.79 90.45 o -21 1 1 166.88 284.28 67.38 o -19 1 1 8917.75 9145.31 197.85 o -17 1 1 6669.89 6350.70 239.49 o -15 1 1 721.16 816.91 59.39 o -13 1 1 12105.95 11729.39 311.43 o -11 1 1 9191.28 8964.49 196.32 o -9 1 1 346.68 384.20 25.78 o -7 1 1 19307.11 19297.15 194.99 o -5 1 1 32204.46 32943.90 333.45 o -3 1 1 16539.16 16550.24 170.44 o -1 1 1 30789.75 30183.43 409.97 o 1 1 1 47228.78 44134.80 546.67 o 3 1 1 11909.47 11843.43 162.55 o 5 1 1 23019.57 22741.35 216.95 o 7 1 1 27446.84 27744.51 255.76 o 9 1 1 15276.94 16211.36 209.22 o 11 1 1 57300.09 58896.13 539.60 o 13 1 1 20724.08 20318.49 252.69 o 15 1 1 267.05 249.41 22.31 o 17 1 1 7551.33 7219.86 128.49 o 19 1 1 20548.55 20184.68 420.39 o 21 1 1 180.94 144.79 44.67 o 23 1 1 6774.56 6284.46 240.86 o 25 1 1 3040.03 3230.01 214.00 o 27 1 1 27.34 52.58 50.21 o 29 1 1 1357.51 1468.74 127.46 o 31 1 1 4251.98 4346.90 229.27 o -30 2 1 5830.80 6040.73 350.73 o -28 2 1 609.72 623.75 110.97 o -26 2 1 6667.30 6418.57 340.35 o -24 2 1 19968.44 18773.63 574.01 o -22 2 1 130.33 73.95 40.47 o -20 2 1 4177.27 4189.92 219.13 o -18 2 1 22042.21 21561.68 669.51 o -16 2 1 1924.34 1912.36 77.10 o -14 2 1 11893.77 11548.73 208.41 o -12 2 1 21099.56 20376.35 330.94 o -10 2 1 152.17 105.68 22.99 o -8 2 1 13873.58 13894.91 264.31 o -6 2 1 17946.86 17507.44 286.20 o -4 2 1 1091.60 1125.56 73.64 o -2 2 1 26321.31 27293.00 692.83 o 0 2 1 51088.89 49407.50 2941.40 o 2 2 1 6349.77 6660.15 323.72 o 4 2 1 28320.92 28410.38 480.46 o 6 2 1 43168.40 41790.48 568.73 o 8 2 1 5540.11 5707.94 210.62 o 10 2 1 9041.81 8820.33 273.25 o 12 2 1 13487.52 13106.32 351.32 o 14 2 1 1502.95 1514.96 75.83 o 16 2 1 1354.55 1273.44 78.18 o 18 2 1 5371.32 5468.57 151.41 o 20 2 1 2174.08 2126.69 119.57 o 22 2 1 37.24 160.74 50.81 o 24 2 1 7775.54 7769.57 361.91 o 26 2 1 2801.25 2643.90 216.99 o 28 2 1 1151.41 1290.28 159.07 o 30 2 1 4294.53 4268.70 324.05 o -29 3 1 32.27 179.54 121.53 o -27 3 1 64.50 134.68 72.61 o -25 3 1 757.63 651.83 118.57 o -23 3 1 2259.89 2119.44 200.45 o -21 3 1 29.79 21.87 36.21 o -19 3 1 7458.50 7434.03 257.51 o -17 3 1 394.81 402.02 44.55 o -15 3 1 648.27 637.52 64.67 o -13 3 1 1886.48 1898.45 113.21 o -11 3 1 11354.60 11148.43 353.42 o -9 3 1 30.43 45.67 31.58 o -7 3 1 15735.94 15820.83 436.55 o -5 3 1 6382.30 6313.94 272.39 o -3 3 1 855.01 1013.22 106.62 o -1 3 1 98.87 148.35 52.00 o 1 3 1 25350.62 26259.80 815.42 o 3 3 1 0.97 14.09 40.85 o 5 3 1 12946.57 12900.52 554.50 o 7 3 1 4147.70 4032.25 304.04 o 9 3 1 306.35 386.20 87.59 o 11 3 1 3162.91 3033.47 260.57 o 13 3 1 10039.29 9680.95 425.30 o 15 3 1 905.73 994.79 95.69 o 17 3 1 7448.77 7681.12 247.18 o 19 3 1 8709.08 8551.86 336.31 o 21 3 1 652.10 579.36 75.95 o 23 3 1 1274.76 1335.10 155.23 o 25 3 1 1145.72 1130.69 155.44 o 27 3 1 119.06 148.27 90.20 o 29 3 1 1056.59 917.48 166.20 o -26 4 1 27.80 -53.25 66.53 o -24 4 1 675.59 740.73 180.04 o -22 4 1 1218.77 1142.62 148.26 o -20 4 1 552.69 476.80 91.72 o -18 4 1 321.89 358.24 121.44 o -16 4 1 34.22 20.75 30.00 o -14 4 1 249.70 254.45 58.39 o -12 4 1 79.98 99.96 33.11 o -10 4 1 892.06 835.73 111.69 o -8 4 1 135.58 166.56 50.10 o -6 4 1 72.38 84.03 64.83 o -4 4 1 5.17 -0.80 39.29 o -2 4 1 608.68 557.83 84.86 o 0 4 1 389.75 366.51 119.56 o 2 4 1 1169.29 1266.10 138.92 o 4 4 1 423.36 440.28 140.64 o 6 4 1 2740.23 2581.66 266.51 o 8 4 1 374.61 322.65 75.76 o 10 4 1 707.60 633.78 98.53 o 12 4 1 575.85 598.65 95.44 o 14 4 1 1128.68 1292.79 135.78 o 16 4 1 208.42 236.28 61.03 o 18 4 1 48.37 45.69 57.15 o 20 4 1 172.60 139.81 64.00 o 22 4 1 14.02 -78.18 52.12 o 24 4 1 63.48 98.73 48.58 o 26 4 1 8.91 28.23 72.13 o -23 5 1 190.77 77.04 62.25 o -21 5 1 11.07 -56.21 56.91 o -19 5 1 4281.70 4494.16 420.35 o -17 5 1 2553.73 2639.53 318.88 o -15 5 1 20.59 15.83 49.51 o -13 5 1 2284.32 2358.93 198.45 o -11 5 1 7212.38 7185.71 360.95 o -9 5 1 204.00 243.91 78.63 o -7 5 1 12841.50 12967.84 500.92 o -5 5 1 4250.62 4562.27 292.13 o -3 5 1 2387.38 2542.10 217.47 o -1 5 1 10187.66 10609.73 454.54 o 1 5 1 8282.12 8136.91 397.43 o 3 5 1 333.31 358.34 130.55 o 5 5 1 10838.35 10809.04 459.94 o 7 5 1 2622.00 2508.56 214.67 o 9 5 1 10372.72 10165.13 498.05 o 11 5 1 16525.33 16246.79 566.57 o 13 5 1 7322.54 7052.98 363.48 o 15 5 1 345.77 267.55 180.17 o 17 5 1 7976.64 8273.00 568.34 o 19 5 1 4454.71 4528.76 414.40 o 21 5 1 459.32 532.56 140.17 o 23 5 1 1918.05 1860.48 260.84 o -20 6 1 2969.01 2819.80 360.26 o -18 6 1 3863.15 3978.01 442.34 o -16 6 1 59.94 106.01 103.39 o -14 6 1 6927.99 7072.24 392.77 o -12 6 1 5498.09 5580.71 344.86 o -10 6 1 25.86 117.04 71.72 o -8 6 1 3549.41 3757.23 285.83 o -6 6 1 6571.52 6673.66 390.44 o -4 6 1 1002.69 935.63 136.36 o -2 6 1 2083.53 2237.97 366.00 o 0 6 1 7970.75 8104.48 438.43 o 2 6 1 2500.81 2748.45 249.19 o 4 6 1 4995.25 5067.91 340.95 o 6 6 1 10176.62 10239.26 493.20 o 8 6 1 461.38 559.74 109.98 o 10 6 1 7563.06 7743.27 424.46 o 12 6 1 2820.93 3061.78 258.33 o 14 6 1 539.65 583.91 166.20 o 16 6 1 218.82 114.47 71.13 o 18 6 1 2613.61 2852.29 354.74 o 20 6 1 2639.19 2797.16 359.22 o -13 7 1 261.82 145.91 74.26 o -11 7 1 769.02 758.70 160.48 o -9 7 1 38.03 48.23 55.72 o -7 7 1 412.50 569.09 136.08 o -5 7 1 1216.75 1277.89 244.11 o -3 7 1 44.77 -39.04 57.58 o -1 7 1 2561.86 2305.56 240.52 o 1 7 1 22.39 97.91 117.50 o 3 7 1 199.93 160.49 86.92 o 5 7 1 131.19 213.71 89.18 o 7 7 1 86.71 75.07 101.51 o 9 7 1 1434.35 1598.05 209.81 o 11 7 1 1021.20 1060.40 165.25 o 13 7 1 234.33 221.26 122.57 o -32 0 2 1945.34 2248.62 280.83 o -30 0 2 1241.31 1358.31 204.26 o -28 0 2 481.57 504.79 127.84 o -26 0 2 8236.86 9255.70 495.18 o -24 0 2 6280.25 7008.30 415.36 o -22 0 2 676.83 614.34 124.52 o -20 0 2 7502.06 8431.50 440.50 o -18 0 2 37817.45 42457.38 1054.44 o -16 0 2 19.99 81.00 65.91 o -14 0 2 44134.52 46209.27 1037.07 o -12 0 2 405.83 234.44 33.46 o -10 0 2 833.35 901.41 110.49 o -8 0 2 215.68 234.57 42.37 o -6 0 2 15429.83 15895.94 351.14 o -4 0 2 2141.44 2068.27 50.04 o 2 0 2 1685.91 1823.79 89.60 o 4 0 2 27798.80 27841.71 668.85 o 6 0 2 126517.89 116594.06 1371.60 o 8 0 2 22121.02 21397.87 255.89 o 10 0 2 35277.57 35015.56 365.11 o 12 0 2 51018.44 52737.53 588.50 o 14 0 2 2407.26 2192.43 88.14 o 16 0 2 11895.63 10884.54 633.36 o 18 0 2 1968.66 2133.98 112.85 o 20 0 2 22304.96 25423.28 763.78 o 22 0 2 8366.64 9399.60 451.76 o 24 0 2 9875.33 11478.57 512.49 o 26 0 2 4966.69 5521.48 356.06 o 28 0 2 839.75 1120.97 163.99 o 30 0 2 12094.11 14018.18 494.19 o -31 1 2 3526.53 3693.36 215.09 o -29 1 2 1440.76 1556.50 135.06 o -27 1 2 1037.66 1159.88 174.92 o -25 1 2 2853.02 2948.87 222.31 o -23 1 2 8097.10 8215.69 347.10 o -21 1 2 5402.93 5593.74 278.49 o -19 1 2 1681.16 1489.48 76.01 o -17 1 2 5836.35 5828.79 133.27 o -15 1 2 652.22 645.65 44.05 o -13 1 2 9694.08 9255.91 245.68 o -11 1 2 32413.94 31281.15 353.79 o -9 1 2 4018.22 4194.77 137.23 o -7 1 2 50833.38 50437.48 377.72 o -5 1 2 26903.10 26808.19 275.84 o -3 1 2 3349.79 3482.14 110.75 o -1 1 2 21429.74 20819.04 423.62 o 1 1 2 9705.60 9649.21 311.98 o 3 1 2 5125.00 5298.42 92.86 o 5 1 2 26834.80 27269.08 296.86 o 7 1 2 272.19 262.69 19.05 o 9 1 2 4701.78 4990.52 83.14 o 11 1 2 5630.58 5429.05 92.79 o 13 1 2 14484.69 14322.77 202.04 o 15 1 2 10.32 -0.15 8.99 o 17 1 2 13035.88 12857.07 186.43 o 19 1 2 14840.33 14601.96 232.73 o 21 1 2 1663.10 1684.93 119.06 o 23 1 2 1432.82 1514.12 117.22 o 25 1 2 1324.84 1288.18 112.36 o 27 1 2 88.36 32.79 31.35 o 29 1 2 524.92 490.45 87.22 o 31 1 2 275.51 376.50 99.80 o -30 2 2 64.95 16.06 53.81 o -28 2 2 0.97 -19.84 40.33 o -26 2 2 23.80 103.31 58.87 o -24 2 2 166.52 111.97 34.73 o -22 2 2 82.86 127.71 49.63 o -20 2 2 33.82 26.27 21.25 o -18 2 2 36.06 19.20 19.67 o -16 2 2 697.46 595.37 39.21 o -14 2 2 779.96 713.21 46.72 o -12 2 2 1589.73 1677.39 83.04 o -10 2 2 2634.97 2733.55 108.26 o -8 2 2 793.17 1078.31 74.86 o -6 2 2 4479.41 4728.98 142.03 o -4 2 2 136.69 119.00 20.30 o -2 2 2 2230.15 2308.03 131.27 o 0 2 2 1566.04 1594.70 148.09 o 2 2 2 643.89 568.55 94.61 o 4 2 2 160.71 164.07 50.50 o 6 2 2 2411.58 3019.42 211.39 o 8 2 2 6035.32 6598.70 172.20 o 10 2 2 6.83 -6.42 19.10 o 12 2 2 2571.91 3062.34 139.36 o 14 2 2 3.98 15.49 14.62 o 16 2 2 189.61 166.46 39.53 o 18 2 2 4278.70 4395.11 169.38 o 20 2 2 207.39 238.81 43.75 o 22 2 2 174.51 176.78 66.04 o 24 2 2 4.93 19.63 45.41 o 26 2 2 180.46 219.31 70.99 o 28 2 2 435.45 513.86 100.43 o 30 2 2 139.75 110.38 124.37 o -27 3 2 1651.63 1464.02 234.06 o -25 3 2 4633.14 4167.49 497.69 o -23 3 2 2547.43 2321.11 210.38 o -21 3 2 999.70 842.27 91.44 o -19 3 2 9897.61 10280.19 307.52 o -17 3 2 10434.35 10239.57 229.05 o -15 3 2 1269.28 1158.06 85.92 o -13 3 2 35401.43 34588.53 525.83 o -11 3 2 7093.43 6703.18 345.48 o -9 3 2 68.64 70.74 26.83 o -7 3 2 16561.55 15662.36 308.19 o -5 3 2 5788.75 6116.94 286.81 o -3 3 2 2233.24 2049.93 202.36 o -1 3 2 19267.11 19317.85 669.92 o 1 3 2 12102.00 12532.96 534.32 o 3 3 2 3985.12 3923.86 292.10 o 5 3 2 22756.55 22429.23 750.62 o 7 3 2 13331.06 13664.98 576.30 o 9 3 2 176.48 180.86 67.13 o 11 3 2 13630.39 14358.91 331.11 o 13 3 2 6673.08 6157.22 279.31 o 15 3 2 13.55 16.74 49.38 o 17 3 2 4496.16 4672.23 413.21 o 19 3 2 4367.11 4055.32 222.30 o 21 3 2 8.91 58.75 44.36 o 23 3 2 3992.69 3986.65 264.55 o 25 3 2 2069.03 2156.28 207.37 o 27 3 2 45.11 62.47 68.67 o 29 3 2 1864.57 1923.68 210.34 o -26 4 2 2343.37 2682.48 319.41 o -24 4 2 10182.57 10189.22 623.68 o -22 4 2 492.03 485.16 127.66 o -20 4 2 5969.34 5926.57 301.90 o -18 4 2 4279.27 4235.80 364.41 o -16 4 2 20.55 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