#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/75/2237569.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_2237569_Fobs loop_ _publ_author_name '\H-pyrrolo[2,3-b]pyridine ; _journal_coeditor_code TK5196 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o381 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.403 _cell_angle_gamma 90.000 _cell_length_a 8.9082 _cell_length_b 13.3632 _cell_length_c 5.8330 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file tk5196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip_11_02_slow in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.71 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7711.06 8905.99 136.73 o 3 0 0 13583.07 16261.91 135.59 o 4 0 0 3614.07 3975.17 124.26 o 5 0 0 5917.50 7145.03 78.99 o 6 0 0 3921.24 4674.73 21.33 o 7 0 0 2072.52 2211.25 32.04 o 8 0 0 15.87 20.01 18.20 o 9 0 0 185.90 208.27 22.21 o 10 0 0 314.35 353.77 50.01 o 2 1 0 81.62 94.46 5.15 o 3 1 0 2678.76 3001.63 32.43 o 4 1 0 3152.78 3620.09 26.62 o 5 1 0 1771.10 1883.81 30.49 o 6 1 0 4209.27 4954.90 36.63 o 7 1 0 525.53 600.10 10.96 o 8 1 0 3265.37 3696.16 32.51 o 9 1 0 1919.86 2166.81 23.40 o 10 1 0 1475.78 1669.78 38.33 o 0 2 0 461.39 652.29 10.51 o 1 2 0 3293.38 3707.07 127.79 o 2 2 0 2036.71 2218.65 27.43 o 3 2 0 1202.39 1274.02 32.06 o 4 2 0 1454.27 1670.08 16.46 o 5 2 0 378.06 424.09 32.27 o 6 2 0 227.76 257.10 13.81 o 7 2 0 312.42 368.97 13.46 o 8 2 0 137.41 124.22 14.66 o 9 2 0 2.93 11.20 14.99 o 10 2 0 3.55 18.60 32.17 o 1 3 0 322.37 418.35 20.51 o 2 3 0 238.91 237.38 9.81 o 3 3 0 179.60 192.39 8.33 o 4 3 0 785.83 906.34 12.35 o 5 3 0 94.97 94.37 7.92 o 6 3 0 332.45 384.53 13.49 o 7 3 0 223.64 283.04 12.35 o 8 3 0 820.53 960.53 33.71 o 9 3 0 68.14 73.95 21.29 o 10 3 0 89.94 111.53 33.19 o 0 4 0 34858.98 43502.69 183.57 o 1 4 0 1867.48 1990.76 13.31 o 2 4 0 3840.40 4158.34 67.21 o 3 4 0 3075.10 3417.35 17.28 o 4 4 0 2451.59 2585.10 16.98 o 5 4 0 2593.82 2783.99 132.63 o 6 4 0 1556.87 1677.59 34.17 o 7 4 0 1117.69 1326.93 19.50 o 8 4 0 13.03 15.97 12.81 o 9 4 0 57.97 66.81 42.22 o 1 5 0 197.01 217.00 4.41 o 2 5 0 476.88 456.13 8.21 o 3 5 0 1257.56 1406.79 11.06 o 4 5 0 3806.26 4240.81 31.25 o 5 5 0 1730.83 1761.44 26.80 o 6 5 0 3523.17 3856.32 37.51 o 7 5 0 2301.98 2505.14 24.58 o 8 5 0 1997.83 2359.72 24.35 o 9 5 0 2166.47 2410.46 57.63 o 0 6 0 4544.51 5241.23 122.29 o 1 6 0 8611.24 9608.46 17.09 o 2 6 0 6955.69 7754.26 59.30 o 3 6 0 5722.36 6258.13 69.29 o 4 6 0 4258.48 4717.59 48.43 o 5 6 0 1889.39 1950.32 18.10 o 6 6 0 1233.73 1338.13 23.55 o 7 6 0 1193.67 1274.99 16.89 o 8 6 0 555.50 670.64 17.86 o 9 6 0 31.39 41.57 46.48 o 1 7 0 2.81 4.78 4.99 o 2 7 0 594.18 651.55 9.28 o 3 7 0 1010.85 1096.01 11.89 o 4 7 0 55.26 78.02 6.95 o 5 7 0 882.57 975.24 10.52 o 6 7 0 1284.23 1398.36 48.97 o 7 7 0 618.63 695.00 15.21 o 8 7 0 415.17 480.45 18.09 o 9 7 0 797.05 879.12 52.89 o 0 8 0 19.10 15.17 10.05 o 1 8 0 112.37 114.11 5.54 o 2 8 0 13.48 18.27 5.86 o 3 8 0 284.33 305.44 8.64 o 4 8 0 140.23 140.31 7.97 o 5 8 0 0.34 0.66 8.05 o 6 8 0 6.50 10.96 11.76 o 7 8 0 44.81 56.80 12.87 o 8 8 0 28.70 34.55 15.36 o 1 9 0 78.67 74.52 5.53 o 2 9 0 148.53 142.91 7.93 o 3 9 0 107.35 113.43 9.19 o 4 9 0 763.46 835.52 14.62 o 5 9 0 461.21 483.69 14.59 o 6 9 0 609.15 650.25 26.07 o 7 9 0 814.55 852.87 16.49 o 8 9 0 242.25 286.04 16.47 o 0 10 0 5242.15 5638.66 171.96 o 1 10 0 3133.31 3278.91 25.46 o 2 10 0 3588.47 3624.32 20.03 o 3 10 0 3778.96 3992.40 21.19 o 4 10 0 1499.29 1572.93 30.45 o 5 10 0 1532.61 1677.41 17.29 o 6 10 0 915.02 1010.62 20.10 o 7 10 0 589.09 623.17 16.63 o 8 10 0 270.10 287.51 17.17 o 1 11 0 13.42 25.67 9.80 o 2 11 0 389.67 408.53 15.86 o 3 11 0 1533.10 1549.23 24.79 o 4 11 0 87.40 98.35 8.58 o 5 11 0 1322.45 1508.65 17.56 o 6 11 0 2484.79 2727.39 34.94 o 7 11 0 253.06 288.37 16.16 o 0 12 0 3069.43 3352.47 111.85 o 1 12 0 662.94 684.54 22.60 o 2 12 0 1358.47 1393.40 21.51 o 3 12 0 1352.11 1385.83 22.81 o 4 12 0 530.31 560.09 11.50 o 5 12 0 899.96 979.10 21.78 o 6 12 0 185.47 215.40 17.71 o 1 13 0 12.95 7.56 13.95 o 2 13 0 3.12 17.71 14.53 o 3 13 0 24.23 30.18 15.10 o 4 13 0 20.68 30.21 12.68 o 5 13 0 2.49 0.00 13.05 o 0 14 0 1149.99 1243.62 32.83 o 1 14 0 129.18 162.90 16.67 o 2 14 0 428.98 469.02 18.29 o 3 14 0 201.04 198.98 17.55 o 4 14 0 40.45 58.92 16.32 o 1 15 0 6.58 16.34 17.76 o 2 15 0 46.50 46.57 18.29 o 3 15 0 420.03 450.39 16.18 o -10 1 1 907.42 944.18 20.15 o -9 1 1 1069.44 1166.94 18.83 o -8 1 1 14.94 14.19 12.08 o -7 1 1 2185.53 2252.59 25.57 o -6 1 1 1069.57 1053.47 17.56 o -5 1 1 1202.20 1246.65 11.39 o -4 1 1 581.21 587.64 8.42 o -3 1 1 7.14 4.88 3.35 o -2 1 1 219.52 205.94 6.26 o -1 1 1 65.56 73.03 3.04 o 0 1 1 1785.69 1716.54 18.52 o 1 1 1 485.51 480.59 6.30 o 2 1 1 1499.93 1415.43 12.99 o 3 1 1 2344.62 2397.55 30.42 o 4 1 1 575.63 554.26 8.98 o 5 1 1 985.47 881.18 39.19 o 6 1 1 862.01 842.69 15.43 o 7 1 1 1606.17 1559.30 30.24 o 8 1 1 730.90 773.17 29.64 o 9 1 1 1162.52 1129.47 29.50 o -10 2 1 5.57 5.32 17.37 o -9 2 1 74.74 66.13 14.86 o -8 2 1 910.61 928.48 34.02 o -7 2 1 3072.69 3091.68 28.17 o -6 2 1 1940.25 1904.34 14.20 o -5 2 1 4497.57 4487.78 42.55 o -4 2 1 3223.33 2818.28 24.50 o -3 2 1 8138.25 7619.67 24.59 o -2 2 1 14608.09 15054.02 44.37 o -1 2 1 27480.10 28999.06 148.49 o 0 2 1 3314.85 3316.74 50.02 o 1 2 1 13033.57 12285.78 76.76 o 2 2 1 6230.33 5709.68 41.74 o 3 2 1 5411.46 5010.89 36.70 o 4 2 1 9236.99 9930.41 132.43 o 5 2 1 1710.38 1533.86 45.12 o 6 2 1 1737.16 1814.35 18.82 o 7 2 1 167.61 162.75 11.24 o 8 2 1 680.13 641.07 66.79 o 9 2 1 18.17 32.09 26.67 o -10 3 1 1927.41 2061.14 28.20 o -9 3 1 2623.87 2834.30 31.54 o -8 3 1 1576.08 1562.84 18.52 o -7 3 1 2085.87 2123.38 22.64 o -6 3 1 3872.90 3763.63 17.20 o -5 3 1 3858.32 3706.91 19.97 o -4 3 1 237.86 173.67 6.27 o -3 3 1 2417.91 2329.86 23.89 o -2 3 1 620.35 586.83 11.33 o -1 3 1 3089.64 3418.69 47.46 o 0 3 1 2956.74 3129.43 24.74 o 1 3 1 788.56 747.36 25.60 o 2 3 1 2272.16 2242.26 23.28 o 3 3 1 4021.11 3952.42 35.38 o 4 3 1 2245.62 2110.14 25.10 o 5 3 1 3195.30 3172.45 24.46 o 6 3 1 4241.09 4281.65 48.20 o 7 3 1 1649.77 1802.52 27.43 o 8 3 1 3526.07 3505.84 129.83 o 9 3 1 3309.15 3092.35 108.32 o -10 4 1 263.11 280.58 21.83 o -9 4 1 243.31 239.47 18.64 o -8 4 1 12.87 6.56 10.97 o -7 4 1 1571.19 1508.88 28.35 o -6 4 1 862.79 829.04 10.64 o -5 4 1 2260.48 2029.54 12.60 o -4 4 1 3068.72 2856.61 23.97 o -3 4 1 4699.64 4560.87 61.91 o -2 4 1 3707.07 3474.23 28.76 o -1 4 1 1270.58 1267.85 9.12 o 0 4 1 24658.74 27162.59 253.05 o 1 4 1 2048.88 1723.84 41.03 o 2 4 1 2084.37 1971.93 24.06 o 3 4 1 7041.12 7112.71 30.38 o 4 4 1 576.35 495.98 8.24 o 5 4 1 1285.95 1237.73 16.21 o 6 4 1 2129.00 2098.45 16.97 o 7 4 1 124.28 120.36 11.69 o 8 4 1 21.97 34.03 17.76 o 9 4 1 50.78 68.97 28.12 o -10 5 1 40.63 48.48 21.15 o -9 5 1 14.61 30.08 20.27 o -8 5 1 875.15 862.98 16.57 o -7 5 1 19.70 21.27 10.92 o -6 5 1 72.36 75.50 9.20 o -5 5 1 3.21 5.41 7.45 o -4 5 1 31.21 32.60 5.01 o -3 5 1 586.15 573.40 10.53 o -2 5 1 24.07 25.53 4.21 o -1 5 1 69.74 68.87 5.64 o 0 5 1 240.75 266.27 7.21 o 1 5 1 34.92 32.56 5.33 o 2 5 1 31.31 24.48 6.94 o 3 5 1 22.91 29.25 5.96 o 4 5 1 426.48 407.64 11.34 o 5 5 1 33.14 31.50 8.33 o 6 5 1 423.41 433.04 11.47 o 7 5 1 3.32 3.99 11.64 o 8 5 1 130.62 115.18 18.97 o 9 5 1 55.51 61.49 28.56 o -9 6 1 38.78 31.88 21.93 o 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246.65 12.98 o 8 7 1 2667.12 2552.70 34.50 o -9 8 1 243.11 222.81 17.61 o -8 8 1 57.28 47.65 15.10 o -7 8 1 2221.38 2006.04 48.39 o -6 8 1 963.87 894.69 16.96 o -5 8 1 3177.20 2979.28 30.59 o -4 8 1 4588.26 4269.54 26.00 o -3 8 1 3869.77 3686.77 19.14 o -2 8 1 5138.11 5026.63 54.03 o -1 8 1 3960.58 3685.82 26.01 o 0 8 1 14089.37 14917.56 136.94 o 1 8 1 3733.63 3536.86 17.25 o 2 8 1 3914.51 3394.95 53.62 o 3 8 1 4820.05 4579.04 60.93 o 4 8 1 1860.23 1736.34 12.78 o 5 8 1 1755.96 1621.84 25.61 o 6 8 1 2227.92 2114.85 25.34 o 7 8 1 266.90 230.69 17.94 o 8 8 1 35.66 43.40 19.23 o -8 9 1 1087.14 1073.65 20.26 o -7 9 1 1307.42 1169.11 19.82 o -6 9 1 678.44 636.56 14.20 o -5 9 1 469.92 415.27 18.05 o -4 9 1 1059.90 1011.61 14.05 o -3 9 1 292.40 298.80 8.99 o -2 9 1 189.48 184.34 10.44 o -1 9 1 11.03 15.11 8.29 o 0 9 1 30.11 24.93 7.21 o 1 9 1 544.13 549.52 9.97 o 2 9 1 257.43 247.45 8.36 o 3 9 1 387.60 362.93 10.17 o 4 9 1 1952.65 1879.82 19.46 o 5 9 1 651.29 657.38 16.29 o 6 9 1 1706.70 1636.69 31.26 o 7 9 1 1299.62 1210.09 25.36 o 8 9 1 800.13 755.91 25.81 o -8 10 1 60.89 54.21 16.50 o -7 10 1 152.43 147.71 16.13 o -6 10 1 122.63 116.63 12.61 o -5 10 1 10.54 1.48 11.75 o -4 10 1 1087.19 952.37 26.06 o -3 10 1 517.38 510.48 20.88 o -2 10 1 256.11 253.12 7.96 o -1 10 1 903.75 881.30 12.09 o 0 10 1 83.19 75.06 7.95 o 1 10 1 751.70 715.37 11.26 o 2 10 1 448.66 410.73 9.54 o 3 10 1 757.85 727.10 17.11 o 4 10 1 308.89 293.94 10.66 o 5 10 1 3.16 4.76 12.35 o 6 10 1 116.46 111.78 13.91 o 7 10 1 185.56 190.32 22.14 o -7 11 1 1.29 9.15 15.28 o -6 11 1 59.47 62.86 14.33 o -5 11 1 36.55 39.06 13.04 o -4 11 1 209.44 195.28 11.19 o -3 11 1 0.28 3.54 9.40 o -2 11 1 0.47 0.00 12.23 o -1 11 1 97.46 94.72 10.63 o 0 11 1 34.93 41.99 10.90 o 1 11 1 14.40 19.31 10.33 o 2 11 1 24.59 26.34 11.50 o 3 11 1 121.57 120.89 10.65 o 4 11 1 500.04 496.50 17.90 o 5 11 1 3.33 0.00 12.99 o 6 11 1 127.36 113.75 15.03 o -6 12 1 221.80 206.49 15.82 o -5 12 1 918.12 863.07 26.03 o -4 12 1 1267.15 1184.11 21.87 o -3 12 1 726.20 727.19 18.61 o -2 12 1 1574.20 1568.10 34.74 o -1 12 1 1870.78 1788.59 20.79 o 0 12 1 1934.54 1968.82 20.13 o 1 12 1 1284.06 1245.68 28.49 o 2 12 1 1229.13 1249.09 22.16 o 3 12 1 582.00 587.59 17.94 o 4 12 1 1283.61 1263.75 44.22 o 5 12 1 334.64 294.05 16.88 o 6 12 1 516.44 485.73 19.00 o -6 13 1 433.38 432.20 31.10 o -5 13 1 653.08 611.87 20.48 o -4 13 1 512.50 520.00 16.82 o -3 13 1 45.78 43.66 12.27 o -2 13 1 191.26 184.00 15.74 o -1 13 1 5.52 4.72 15.04 o 0 13 1 5.35 1.42 13.26 o 1 13 1 459.10 456.63 18.11 o 2 13 1 312.32 314.28 17.99 o 3 13 1 436.39 461.32 18.94 o 4 13 1 940.49 936.37 20.80 o 5 13 1 538.65 487.30 20.62 o -4 14 1 1283.42 1227.67 28.48 o -3 14 1 2044.33 1916.55 42.79 o -2 14 1 962.69 955.47 33.48 o -1 14 1 1834.60 1866.49 30.21 o 0 14 1 1358.22 1283.92 18.93 o 1 14 1 1318.33 1371.20 23.52 o 2 14 1 974.53 954.08 21.94 o 3 14 1 2577.56 2582.70 34.21 o 4 14 1 528.72 539.84 24.98 o -3 15 1 484.07 489.71 17.96 o -2 15 1 47.02 45.84 19.37 o -1 15 1 22.10 12.89 19.44 o 0 15 1 0.55 13.65 19.32 o 1 15 1 32.61 28.21 19.27 o 2 15 1 182.15 179.08 20.18 o -10 0 2 473.57 450.02 45.51 o -9 0 2 599.53 611.46 39.51 o -8 0 2 645.60 621.84 21.29 o -7 0 2 3886.00 3836.51 29.10 o -6 0 2 2298.03 2251.11 32.02 o -5 0 2 1734.95 1510.09 51.16 o -4 0 2 13701.70 13396.02 239.30 o -3 0 2 8998.30 8679.83 146.29 o -2 0 2 7228.95 7065.90 56.67 o -1 0 2 12309.81 12594.47 221.12 o 0 0 2 17882.93 17862.29 48.46 o 1 0 2 6217.10 5524.24 60.67 o 2 0 2 4856.66 4251.89 227.86 o 3 0 2 13733.23 13790.01 138.82 o 4 0 2 1179.15 950.66 35.78 o 5 0 2 1514.03 1422.74 36.42 o 6 0 2 3008.82 2738.83 51.59 o 7 0 2 56.50 56.50 36.24 o 8 0 2 15.64 52.94 42.23 o 9 0 2 186.41 193.11 34.25 o -10 1 2 1168.42 1225.17 30.83 o -9 1 2 1023.02 960.39 27.22 o -8 1 2 1669.38 1673.44 18.11 o -7 1 2 1992.59 1923.07 22.25 o -6 1 2 1313.51 1222.35 22.52 o -5 1 2 1741.66 1648.16 23.67 o -4 1 2 33.60 14.76 6.38 o -3 1 2 762.58 711.14 7.31 o -2 1 2 303.16 270.08 6.08 o -1 1 2 356.57 351.24 7.17 o 0 1 2 5.84 6.85 4.33 o 1 1 2 1167.26 1131.26 11.03 o 2 1 2 2612.69 2363.07 40.87 o 3 1 2 1295.94 1232.47 28.90 o 4 1 2 2483.53 2432.72 27.94 o 5 1 2 2544.04 2576.97 25.18 o 6 1 2 2207.87 2150.60 21.17 o 7 1 2 2411.59 2273.68 30.81 o 8 1 2 1912.29 1657.54 35.77 o 9 1 2 1866.54 1695.55 41.40 o -10 2 2 4.30 0.00 17.26 o -9 2 2 6.21 9.61 14.54 o -8 2 2 300.35 277.59 13.43 o -7 2 2 275.01 265.19 8.86 o -6 2 2 519.34 489.66 8.74 o -5 2 2 550.05 533.26 9.29 o -4 2 2 820.90 741.00 8.65 o -3 2 2 1237.01 1204.91 13.67 o -2 2 2 1214.15 1174.02 11.55 o -1 2 2 4558.03 4695.62 46.03 o 0 2 2 105.37 67.52 4.38 o 1 2 2 1919.28 1848.10 14.47 o 2 2 2 800.22 694.24 12.48 o 3 2 2 449.85 398.64 10.15 o 4 2 2 1369.49 1364.16 24.87 o 5 2 2 118.61 115.96 12.46 o 6 2 2 123.16 126.91 13.35 o 7 2 2 49.73 54.83 14.71 o 8 2 2 22.70 17.64 16.72 o 9 2 2 8.56 6.20 28.66 o -10 3 2 9.71 11.24 17.18 o -9 3 2 2.21 6.62 14.53 o -8 3 2 856.90 790.82 14.48 o -7 3 2 1.98 0.00 8.41 o -6 3 2 73.58 68.58 7.60 o -5 3 2 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