#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214874.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_2214874_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Jasinski, Jerry P.' 'Yathirajan, H. S.' 'Ashalatha, B. V.' 'Narayana, B.' _publ_section_title ; Methyl 5-bromo-1H-indole-2-carboxylate ; _journal_coeditor_code TK2177 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3505 _journal_volume 63 _journal_year 2007 _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 105.460 _cell_angle_gamma 90.000 _cell_length_a 12.9109 _cell_length_b 3.9071 _cell_length_c 18.9234 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7425 _cod_data_source_file tk2177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' matrixm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.95 _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 13909.95 12722.40 308.11 o 4 0 0 1295.77 1271.58 30.00 o 6 0 0 3737.57 3627.50 64.68 o 8 0 0 1293.85 1303.28 41.88 o 10 0 0 1140.73 1259.31 54.23 o 12 0 0 29.31 -50.84 56.57 o 14 0 0 302.34 305.27 88.04 o 16 0 0 666.05 407.85 97.46 o 1 1 0 19223.83 18697.00 482.91 o 2 1 0 2258.09 2187.94 39.35 o 3 1 0 2254.68 2269.30 29.67 o 4 1 0 748.26 636.30 16.21 o 5 1 0 3621.56 3582.97 45.16 o 6 1 0 91.75 136.29 21.15 o 7 1 0 4681.96 4742.88 66.86 o 8 1 0 0.64 21.84 29.64 o 9 1 0 4210.25 4757.81 72.27 o 10 1 0 384.97 525.71 45.60 o 11 1 0 149.88 194.56 43.54 o 12 1 0 286.67 384.48 61.99 o 13 1 0 503.78 574.85 59.15 o 14 1 0 5.58 19.34 62.04 o 15 1 0 420.34 341.95 64.85 o 16 1 0 19.63 72.30 102.99 o 2 2 0 218.62 378.33 36.49 o 3 2 0 4166.23 3908.84 70.90 o 4 2 0 246.14 362.12 29.80 o 5 2 0 1024.56 986.62 31.78 o 6 2 0 3539.22 3655.85 63.34 o 7 2 0 1.42 -11.53 39.47 o 8 2 0 4095.16 4136.43 67.64 o 9 2 0 901.09 981.72 40.85 o 10 2 0 1174.32 1248.44 66.59 o 11 2 0 878.89 950.50 123.40 o 12 2 0 162.51 161.95 55.56 o 13 2 0 114.89 28.69 72.20 o 14 2 0 227.86 170.93 80.76 o 15 2 0 8.66 -28.81 80.64 o 1 3 0 1679.67 1914.02 104.54 o 2 3 0 2502.01 2614.76 115.45 o 3 3 0 349.38 506.33 68.48 o 4 3 0 2682.35 2692.21 65.06 o 5 3 0 420.64 592.48 50.77 o 6 3 0 469.32 590.35 72.59 o 7 3 0 98.64 189.28 66.17 o 8 3 0 166.04 137.32 71.27 o 9 3 0 125.24 -10.81 117.16 o 10 3 0 779.58 488.35 135.16 o 11 3 0 60.56 139.45 122.22 o 12 3 0 433.93 350.38 101.10 o 13 3 0 30.71 83.58 118.88 o 0 4 0 380.42 470.28 79.75 o 1 4 0 170.81 281.49 76.58 o 2 4 0 1.20 -44.97 73.28 o 3 4 0 1678.49 1686.50 82.41 o 4 4 0 106.02 84.03 80.70 o 5 4 0 1220.99 1280.73 123.15 o 6 4 0 22.44 -96.72 129.37 o 7 4 0 18.93 -56.07 136.31 o 8 4 0 28.85 -136.33 136.33 o 9 4 0 243.55 202.50 152.07 o 10 4 0 14.38 80.69 158.95 o 1 5 0 239.10 127.74 118.05 o 4 5 0 516.03 207.08 150.84 o 5 5 0 3.95 -65.62 147.80 o -15 0 1 245.40 210.76 85.58 o -13 0 1 39.13 16.60 59.22 o -11 0 1 139.29 155.62 54.63 o -9 0 1 5028.51 5613.15 100.37 o -7 0 1 9976.17 10697.94 165.58 o -5 0 1 376.83 406.16 27.87 o -3 0 1 12905.92 11111.48 176.03 o -1 0 1 1056.94 879.72 20.41 o 1 0 1 435.11 288.24 12.14 o 3 0 1 1466.12 1155.75 28.49 o 5 0 1 3187.24 2921.09 54.85 o 7 0 1 10236.83 10029.28 298.84 o 9 0 1 619.76 689.24 84.24 o 11 0 1 38.81 -50.73 50.73 o 13 0 1 708.73 721.58 92.39 o 15 0 1 297.50 299.78 98.23 o -16 1 1 212.15 96.50 101.49 o -15 1 1 15.63 43.49 89.80 o -14 1 1 385.96 466.78 59.86 o -13 1 1 314.31 364.88 62.51 o -12 1 1 150.19 224.58 44.25 o -11 1 1 188.19 271.39 42.64 o -10 1 1 1122.04 1214.18 35.53 o -9 1 1 21.95 8.57 30.61 o -8 1 1 3168.49 3412.47 49.06 o -7 1 1 1568.84 1630.33 30.63 o -6 1 1 30.00 10.16 19.75 o -5 1 1 2632.76 2559.30 35.08 o -4 1 1 972.22 865.35 18.12 o -3 1 1 3.73 25.62 12.59 o -2 1 1 12137.02 11047.51 142.85 o -1 1 1 836.18 776.56 43.26 o 1 1 1 3987.81 3905.88 78.64 o 2 1 1 10541.96 10216.63 132.97 o 3 1 1 140.80 205.79 18.80 o 4 1 1 4145.77 3889.42 52.45 o 5 1 1 1148.93 1216.94 28.28 o 6 1 1 5821.26 5894.30 70.09 o 7 1 1 889.38 924.75 26.07 o 8 1 1 1203.81 1236.13 37.03 o 9 1 1 1838.09 2128.00 47.86 o 10 1 1 33.86 105.21 42.68 o 11 1 1 263.49 383.26 46.35 o 12 1 1 212.53 242.74 70.15 o 13 1 1 18.29 92.41 48.26 o 14 1 1 436.89 488.68 56.24 o 15 1 1 36.97 -49.02 62.74 o 16 1 1 9.05 157.61 79.40 o -15 2 1 169.72 181.58 95.74 o -14 2 1 164.94 113.08 86.49 o -13 2 1 11.11 -32.83 67.16 o -12 2 1 583.87 514.29 70.35 o -11 2 1 197.57 272.80 51.18 o -10 2 1 162.76 248.83 90.42 o -9 2 1 1110.57 1115.06 44.91 o -8 2 1 162.34 281.19 77.97 o -7 2 1 318.33 452.06 44.40 o -6 2 1 2005.37 2091.80 45.22 o -5 2 1 251.40 388.02 30.94 o -4 2 1 2217.22 2230.67 47.51 o -3 2 1 932.33 866.69 30.14 o -2 2 1 1.21 -30.51 34.24 o 1 2 1 7352.80 7688.47 219.15 o 2 2 1 2152.94 1935.28 52.51 o 3 2 1 163.90 219.84 30.27 o 4 2 1 1797.97 1789.26 43.23 o 5 2 1 1144.64 1111.00 43.08 o 6 2 1 1.05 -12.57 34.80 o 7 2 1 1396.96 1501.70 41.12 o 8 2 1 480.87 658.50 45.71 o 9 2 1 76.97 54.46 41.23 o 10 2 1 312.83 532.58 81.57 o 11 2 1 141.04 200.97 54.86 o 12 2 1 171.33 231.26 59.13 o 13 2 1 100.05 147.79 60.54 o 14 2 1 11.22 30.83 80.25 o 15 2 1 39.90 66.13 84.91 o -13 3 1 395.27 0.63 136.94 o -12 3 1 37.51 -132.72 132.72 o -11 3 1 383.61 119.22 132.92 o -10 3 1 53.24 -39.36 119.91 o -9 3 1 84.30 80.69 115.27 o -8 3 1 1198.78 1199.58 108.13 o -7 3 1 417.78 429.95 146.43 o -6 3 1 167.24 229.89 65.01 o -5 3 1 1750.61 1678.88 69.63 o -4 3 1 4.32 -0.46 41.88 o -3 3 1 804.19 785.81 36.38 o -2 3 1 1101.13 1110.65 59.44 o -1 3 1 237.69 401.44 94.14 o 0 3 1 5.34 -69.63 78.20 o 1 3 1 3783.27 4089.76 151.53 o 2 3 1 27.62 -36.37 39.35 o 3 3 1 2638.50 2629.13 75.30 o 4 3 1 377.52 475.10 52.04 o 5 3 1 364.99 491.35 50.80 o 6 3 1 59.76 81.23 47.27 o 7 3 1 126.27 186.33 69.73 o 8 3 1 50.63 31.91 57.09 o 9 3 1 561.04 545.64 103.76 o 10 3 1 0.80 -36.46 84.94 o 11 3 1 341.00 299.74 92.37 o 12 3 1 4.07 47.17 94.14 o 13 3 1 9.30 21.77 102.18 o -11 4 1 97.16 -141.01 148.35 o -10 4 1 189.88 -70.43 142.35 o -9 4 1 0.61 21.27 146.51 o -8 4 1 95.97 -131.18 131.18 o -7 4 1 69.61 14.82 129.60 o -6 4 1 848.70 700.05 139.55 o -5 4 1 43.62 -31.45 127.53 o -4 4 1 1171.15 1091.63 73.69 o -3 4 1 65.08 32.15 74.48 o -2 4 1 205.34 256.13 77.82 o -1 4 1 2.18 39.77 69.96 o 0 4 1 431.33 662.24 68.22 o 1 4 1 14.86 64.30 81.04 o 2 4 1 1257.52 1337.61 79.53 o 3 4 1 157.80 254.39 79.95 o 4 4 1 477.58 557.02 88.12 o 5 4 1 14.70 79.14 79.53 o 6 4 1 27.99 -104.46 137.40 o 7 4 1 2.93 90.73 142.67 o 8 4 1 631.84 460.26 156.37 o 9 4 1 0.18 -144.22 144.22 o 10 4 1 719.97 259.97 166.35 o -5 5 1 562.79 215.68 154.39 o -4 5 1 67.63 -74.76 146.83 o -2 5 1 67.07 9.23 116.15 o -1 5 1 12.87 -44.52 115.95 o 0 5 1 154.85 45.21 122.43 o 1 5 1 661.51 428.93 90.72 o 3 5 1 338.56 120.48 146.43 o 4 5 1 33.33 -43.92 140.15 o 5 5 1 3.20 -149.46 149.46 o -16 0 2 238.46 215.55 89.54 o -14 0 2 46.37 111.63 74.39 o -12 0 2 662.42 794.16 53.35 o -10 0 2 2382.09 2618.60 64.60 o -8 0 2 14.96 36.28 39.03 o -6 0 2 1880.82 1867.60 70.75 o -4 0 2 12481.97 11277.09 251.19 o -2 0 2 3240.38 2698.23 42.90 o 0 0 2 17.10 18.42 5.68 o 2 0 2 32742.00 28014.93 680.80 o 4 0 2 9089.11 7332.89 143.05 o 6 0 2 1861.53 1550.81 41.00 o 8 0 2 2.99 -23.53 40.81 o 10 0 2 1813.42 1748.06 56.20 o 12 0 2 1904.61 1900.19 81.53 o 14 0 2 105.04 183.04 91.05 o 16 0 2 27.39 39.40 100.84 o -16 1 2 66.16 35.23 79.17 o -15 1 2 8.53 -23.58 72.06 o -14 1 2 138.80 232.04 88.98 o -13 1 2 163.05 223.91 52.81 o -12 1 2 12.46 59.91 41.99 o -11 1 2 1240.51 1281.93 59.63 o -10 1 2 232.77 240.01 35.60 o -9 1 2 521.74 630.40 33.15 o -8 1 2 192.35 244.95 27.76 o -7 1 2 1.30 2.41 21.73 o -6 1 2 78.56 202.16 21.48 o -5 1 2 2603.09 2444.33 35.70 o -4 1 2 76.27 136.45 16.41 o -3 1 2 10219.88 9884.09 137.07 o -2 1 2 144.16 206.22 20.17 o -1 1 2 3834.61 3406.45 97.87 o 0 1 2 13140.36 12848.04 231.14 o 1 1 2 16303.26 15746.09 168.03 o 2 1 2 16137.16 15519.21 198.71 o 3 1 2 6445.00 6020.39 82.62 o 4 1 2 13.82 11.90 21.72 o 5 1 2 6701.90 6317.99 81.41 o 6 1 2 699.40 739.82 28.44 o 7 1 2 18.96 -16.01 31.78 o 8 1 2 10.17 23.73 29.91 o 9 1 2 492.61 704.98 46.01 o 10 1 2 191.60 230.55 44.58 o 11 1 2 2465.38 2822.07 58.60 o 12 1 2 102.29 128.86 48.75 o 13 1 2 424.73 433.87 78.18 o 14 1 2 3.54 54.88 52.04 o 15 1 2 3.09 -14.18 80.36 o 16 1 2 25.34 38.01 81.13 o -15 2 2 197.27 182.31 95.40 o -14 2 2 71.39 148.95 87.43 o -13 2 2 197.08 206.89 103.61 o -12 2 2 316.77 186.98 77.95 o -11 2 2 64.03 58.21 69.90 o -10 2 2 288.60 402.44 53.60 o -9 2 2 804.60 862.42 50.38 o -8 2 2 14.52 -17.48 40.30 o -7 2 2 3454.31 3357.29 60.54 o -6 2 2 77.68 113.67 34.98 o -5 2 2 2452.20 2389.67 49.58 o -4 2 2 5082.35 4983.20 83.66 o -3 2 2 3.23 -23.18 23.64 o -2 2 2 1027.01 1031.91 41.41 o -1 2 2 3344.07 3312.14 107.98 o 0 2 2 35.29 18.26 41.11 o 1 2 2 2536.34 2440.60 61.11 o 2 2 2 3504.93 3428.49 57.56 o 3 2 2 31.89 27.99 28.18 o 4 2 2 1926.46 1945.47 46.26 o 5 2 2 377.04 526.58 36.17 o 6 2 2 901.88 988.70 34.96 o 7 2 2 663.05 771.86 46.31 o 8 2 2 55.46 33.96 42.29 o 9 2 2 1032.19 1161.30 43.26 o 10 2 2 1207.48 1419.25 60.32 o 11 2 2 115.27 195.55 49.60 o 12 2 2 524.12 543.56 63.98 o 13 2 2 157.92 197.41 63.82 o 14 2 2 10.07 66.99 86.21 o 15 2 2 179.81 163.80 92.84 o -14 3 2 305.87 75.96 141.64 o -13 3 2 1.14 -128.22 128.22 o -12 3 2 126.92 109.36 126.79 o -11 3 2 287.89 109.42 127.48 o -10 3 2 43.75 98.09 123.81 o -9 3 2 20.78 70.43 111.83 o -8 3 2 1845.39 1774.82 118.71 o -7 3 2 90.97 32.91 59.62 o -6 3 2 4153.50 4076.66 105.09 o -5 3 2 390.12 559.55 63.98 o -4 3 2 826.62 864.99 56.12 o -3 3 2 301.24 444.18 49.37 o -2 3 2 857.38 864.32 56.88 o -1 3 2 28.12 23.65 73.10 o 0 3 2 2781.46 2737.82 110.76 o 1 3 2 371.99 703.47 116.71 o 2 3 2 830.65 806.97 37.34 o 3 3 2 8.19 -11.31 48.19 o 4 3 2 114.49 220.60 54.15 o 5 3 2 1157.20 1149.04 50.14 o 6 3 2 894.74 939.74 61.89 o 7 3 2 13.77 -52.67 55.08 o 8 3 2 1615.52 1525.56 63.80 o 9 3 2 58.48 -0.15 62.00 o 10 3 2 653.22 605.07 184.80 o 11 3 2 201.06 112.57 90.27 o 12 3 2 2.34 17.90 94.75 o 13 3 2 14.33 -23.04 105.45 o -11 4 2 5.29 -47.87 145.94 o -10 4 2 1.71 -81.33 140.95 o -9 4 2 572.79 206.82 139.37 o -8 4 2 13.47 -134.64 134.64 o -7 4 2 1046.46 723.78 146.86 o -6 4 2 150.63 66.13 124.01 o -5 4 2 747.47 639.76 133.44 o -4 4 2 15.54 -101.59 104.72 o -3 4 2 16.47 -67.45 67.45 o -2 4 2 146.49 97.99 73.98 o -1 4 2 1536.18 1525.06 74.51 o 0 4 2 34.54 180.37 107.33 o 1 4 2 2210.23 2255.12 83.16 o 2 4 2 26.06 18.24 48.09 o 3 4 2 1144.65 1122.25 79.07 o 4 4 2 91.60 124.74 81.46 o 5 4 2 84.73 106.76 81.93 o 6 4 2 0.22 -62.38 117.77 o 7 4 2 1017.04 807.60 167.32 o 8 4 2 5.27 -142.76 142.76 o 9 4 2 215.56 -93.51 146.60 o 10 4 2 54.70 3.98 161.53 o -5 5 2 237.54 -39.10 149.49 o -2 5 2 302.13 313.43 133.93 o -1 5 2 21.20 163.83 123.78 o 0 5 2 486.55 295.49 135.39 o 1 5 2 52.45 -23.62 128.74 o 2 5 2 634.91 523.12 149.21 o 3 5 2 340.99 218.63 158.52 o 4 5 2 202.86 280.58 160.50 o -15 0 3 14.72 62.91 77.99 o -13 0 3 2036.16 1865.32 169.60 o -11 0 3 1604.49 1866.88 71.13 o -9 0 3 405.46 568.54 49.21 o -7 0 3 5035.33 5367.10 89.53 o -5 0 3 17670.09 16638.79 246.39 o -3 0 3 6725.65 5861.29 90.21 o -1 0 3 1613.67 1390.39 21.94 o 1 0 3 62.52 81.62 26.28 o 3 0 3 15795.81 14476.32 264.66 o 5 0 3 1426.47 1294.45 35.80 o 7 0 3 61.74 34.59 36.26 o 9 0 3 6210.27 6505.22 120.66 o 11 0 3 3676.34 3805.39 83.91 o 13 0 3 608.03 761.11 89.94 o 15 0 3 158.89 70.16 147.44 o -16 1 3 0.15 -38.06 73.70 o -15 1 3 163.92 333.89 81.55 o -14 1 3 100.79 112.32 69.67 o -13 1 3 2.30 13.27 50.54 o -12 1 3 1736.97 1839.23 64.78 o -11 1 3 121.81 238.77 36.86 o -10 1 3 1033.03 1085.46 33.07 o -9 1 3 198.45 313.80 34.69 o -8 1 3 460.49 594.37 36.36 o -7 1 3 1490.21 1602.93 37.39 o -6 1 3 7124.79 7089.91 85.61 o -5 1 3 1857.83 1909.29 30.30 o -4 1 3 4990.92 4651.40 75.58 o -3 1 3 971.54 893.05 23.89 o -2 1 3 2542.00 2410.63 42.65 o -1 1 3 2777.43 2696.88 54.55 o 0 1 3 5202.98 4607.41 72.74 o 1 1 3 7.77 7.41 12.89 o 2 1 3 11757.68 11083.45 144.32 o 3 1 3 538.72 564.99 20.90 o 4 1 3 9914.27 9970.87 138.29 o 5 1 3 609.65 631.05 28.58 o 6 1 3 457.38 715.56 46.46 o 7 1 3 735.78 779.85 33.53 o 8 1 3 2413.76 2758.73 52.86 o 9 1 3 207.82 303.61 43.50 o 10 1 3 1440.67 1540.97 45.48 o 11 1 3 29.91 93.87 45.79 o 12 1 3 822.76 972.23 52.70 o 13 1 3 19.54 114.04 52.34 o 14 1 3 44.29 -11.40 52.14 o 15 1 3 76.96 70.48 71.42 o -15 2 3 0.78 -43.77 93.72 o -14 2 3 512.36 524.02 173.36 o -13 2 3 452.84 294.62 84.99 o -12 2 3 10.63 25.08 75.35 o -11 2 3 384.68 553.03 92.56 o -10 2 3 1401.13 1386.91 83.29 o -9 2 3 138.63 192.32 51.31 o -8 2 3 1622.93 1641.21 51.71 o -7 2 3 1380.78 1515.17 51.05 o -6 2 3 120.52 223.87 31.42 o -5 2 3 1037.69 1004.07 27.54 o -4 2 3 502.89 469.89 47.60 o -3 2 3 1417.47 1319.17 32.50 o -2 2 3 2277.81 2066.49 79.46 o -1 2 3 39.87 53.72 41.42 o 0 2 3 2686.46 2574.46 64.60 o 1 2 3 3403.53 3432.41 54.19 o 2 2 3 3041.20 3166.08 50.85 o 3 2 3 16577.28 16853.59 253.26 o 4 2 3 23.04 23.88 29.01 o 5 2 3 427.58 612.03 39.27 o 6 2 3 2976.22 3196.95 56.54 o 7 2 3 10.62 34.93 39.69 o 8 2 3 1095.95 1160.36 43.22 o 9 2 3 467.60 526.39 53.44 o 10 2 3 15.90 57.73 46.36 o 11 2 3 192.19 280.03 51.26 o 12 2 3 211.27 180.76 60.61 o 13 2 3 130.85 87.56 64.99 o 14 2 3 134.42 142.17 68.51 o -14 3 3 12.13 62.58 134.84 o -13 3 3 159.50 -106.69 121.86 o -12 3 3 103.35 62.69 121.06 o -11 3 3 292.10 183.00 115.95 o -10 3 3 185.78 112.40 121.37 o -9 3 3 2199.54 2020.03 127.94 o -8 3 3 21.96 -89.58 101.10 o -7 3 3 2225.40 2380.67 126.36 o -6 3 3 419.15 539.55 109.70 o -5 3 3 21.04 10.83 53.72 o -4 3 3 191.98 237.39 55.81 o -3 3 3 1654.77 1687.11 48.33 o -2 3 3 688.98 753.17 56.78 o -1 3 3 2888.33 2991.66 117.01 o 0 3 3 234.75 361.28 59.19 o 1 3 3 2345.14 2510.59 75.94 o 2 3 3 1120.15 1071.69 72.85 o 3 3 3 173.70 250.19 56.26 o 4 3 3 247.61 462.17 60.03 o 5 3 3 713.86 801.83 45.07 o 6 3 3 5.92 -9.67 43.57 o 7 3 3 1360.95 1374.43 64.88 o 8 3 3 146.89 161.79 85.31 o 9 3 3 190.99 165.41 64.67 o 10 3 3 177.75 156.84 142.92 o 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