#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215961.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_2215961_Fobs loop_ _publ_author_name 'Wu, Jian' _publ_section_title ; N-(6-Bromopyridin-2-yl)pyridin-2-amine ; _journal_coeditor_code HB2598 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4413 _journal_volume 63 _journal_year 2007 _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 109.299 _cell_angle_gamma 90.000 _cell_length_a 22.1765 _cell_length_b 7.5510 _cell_length_c 12.2932 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file hb2598Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.29 _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 2 0 0 1718.58 1606.17 23.83 o 4 0 0 28977.72 24863.88 952.01 o 6 0 0 37296.29 33731.61 844.93 o 8 0 0 2198.69 2193.19 28.35 o 10 0 0 26455.26 24856.32 563.10 o 12 0 0 104.08 75.80 14.27 o 14 0 0 11187.79 11137.64 372.06 o 16 0 0 8315.95 8799.33 240.85 o 18 0 0 963.77 994.36 49.29 o 20 0 0 4591.74 4853.79 322.21 o 22 0 0 94.84 122.82 39.43 o 24 0 0 616.40 761.39 88.81 o 1 1 0 4579.78 4788.50 463.51 o 3 1 0 3794.43 4000.07 201.97 o 5 1 0 4444.78 4437.35 126.29 o 7 1 0 22213.74 21403.55 473.10 o 9 1 0 18217.21 18731.69 459.39 o 11 1 0 417.30 353.28 12.88 o 13 1 0 16773.93 17643.84 335.79 o 15 1 0 2896.97 3150.95 62.35 o 17 1 0 7486.46 7867.65 136.43 o 19 1 0 1666.69 1903.96 46.43 o 21 1 0 367.16 405.24 37.71 o 23 1 0 513.19 606.55 44.70 o 0 2 0 32439.24 29793.49 4008.39 o 2 2 0 63144.68 60993.04 2846.94 o 4 2 0 90625.59 88855.19 3101.39 o 6 2 0 17803.51 18461.21 580.47 o 8 2 0 3047.92 3178.02 85.51 o 10 2 0 13229.25 13032.04 378.42 o 12 2 0 497.51 464.68 23.45 o 14 2 0 8164.10 8244.14 95.41 o 16 2 0 2812.41 2805.93 68.47 o 18 2 0 791.10 772.91 33.28 o 20 2 0 2863.25 3062.29 86.62 o 22 2 0 236.51 270.53 36.93 o 24 2 0 940.89 1044.77 57.72 o 1 3 0 482.57 388.70 33.45 o 3 3 0 5045.43 5133.82 230.37 o 5 3 0 506.65 582.31 25.05 o 7 3 0 7355.91 7906.37 335.09 o 9 3 0 1849.20 1923.87 98.23 o 11 3 0 2605.90 2622.08 72.22 o 13 3 0 6771.06 6796.43 212.84 o 15 3 0 265.80 275.07 24.29 o 17 3 0 281.17 345.61 26.72 o 19 3 0 1526.55 1543.08 50.49 o 21 3 0 69.81 96.94 28.76 o 23 3 0 1170.78 1308.07 58.66 o 0 4 0 4792.61 4626.02 702.36 o 2 4 0 79.68 106.54 11.99 o 4 4 0 1391.93 1317.46 64.27 o 6 4 0 17227.14 18634.26 544.66 o 8 4 0 3607.46 3826.81 209.99 o 10 4 0 4369.23 4411.08 210.16 o 12 4 0 0.35 -2.84 16.45 o 14 4 0 1361.87 1407.75 44.30 o 16 4 0 141.85 160.06 25.50 o 18 4 0 540.09 550.33 34.37 o 20 4 0 963.47 1063.21 48.36 o 22 4 0 13.00 -0.30 29.92 o 1 5 0 254.73 279.69 21.10 o 3 5 0 949.64 955.32 41.49 o 5 5 0 63.47 64.47 13.91 o 7 5 0 283.37 288.51 21.17 o 9 5 0 0.49 5.63 17.29 o 11 5 0 3571.22 3648.62 187.02 o 13 5 0 124.44 122.52 23.40 o 15 5 0 3.82 4.52 23.67 o 17 5 0 315.79 370.39 34.19 o 19 5 0 3.44 8.32 29.10 o 0 6 0 3.36 14.92 23.70 o 2 6 0 21.35 29.76 16.89 o 4 6 0 355.10 345.30 34.76 o 6 6 0 64.48 48.19 21.65 o 8 6 0 160.57 107.73 22.93 o 10 6 0 1195.10 1130.37 60.60 o 12 6 0 69.45 86.51 24.55 o 14 6 0 186.33 207.50 29.59 o 16 6 0 0.39 -17.44 24.91 o 18 6 0 345.41 333.61 37.12 o 1 7 0 102.60 91.95 31.15 o 3 7 0 0.20 -2.71 23.70 o 5 7 0 201.75 194.13 30.01 o 7 7 0 23.16 25.82 27.91 o 9 7 0 981.19 1007.73 105.83 o 11 7 0 94.08 88.26 27.86 o 13 7 0 12.24 14.87 27.13 o 15 7 0 343.16 351.70 38.03 o 2 8 0 10.17 24.45 37.50 o 4 8 0 39.45 47.83 37.32 o 6 8 0 84.05 122.40 32.21 o 8 8 0 18.13 17.84 33.09 o 10 8 0 200.30 177.16 39.52 o 1 9 0 1.95 -15.16 62.82 o -25 1 1 138.04 178.14 38.91 o -23 1 1 786.37 797.89 46.91 o -21 1 1 378.40 385.08 30.77 o -19 1 1 727.93 733.46 29.15 o -17 1 1 1033.40 1014.31 28.36 o -15 1 1 356.37 340.90 21.07 o -13 1 1 256.02 266.32 14.24 o -11 1 1 3860.58 3793.97 72.03 o -9 1 1 2909.48 2855.61 102.42 o -7 1 1 3575.61 3368.53 132.19 o -5 1 1 2380.13 2402.63 157.89 o -3 1 1 5923.41 6263.13 572.83 o -1 1 1 14156.75 13732.34 1152.59 o 1 1 1 11.55 13.92 3.11 o 3 1 1 1021.69 1072.97 15.29 o 5 1 1 1024.93 1055.48 21.39 o 7 1 1 565.42 547.22 15.14 o 9 1 1 1132.94 1108.59 19.99 o 11 1 1 765.10 697.50 21.80 o 13 1 1 3.03 10.89 10.27 o 15 1 1 40.06 36.64 14.75 o 17 1 1 2318.18 2309.99 47.39 o 19 1 1 2146.32 2129.71 57.21 o 21 1 1 263.59 291.69 35.16 o 23 1 1 113.13 154.82 37.51 o -24 2 1 190.54 199.68 39.58 o -22 2 1 5.49 8.31 30.43 o -20 2 1 123.05 138.97 25.07 o -18 2 1 1637.84 1569.69 40.54 o -16 2 1 221.04 192.65 20.45 o -14 2 1 4394.58 4212.68 79.22 o -12 2 1 664.02 651.98 23.52 o -10 2 1 174.04 133.79 13.64 o -8 2 1 3710.52 3516.03 220.58 o -6 2 1 740.90 743.93 38.92 o -4 2 1 7077.12 8096.02 422.33 o -2 2 1 5991.59 6385.71 542.45 o 0 2 1 252.23 267.43 17.75 o 2 2 1 96564.11 83211.55 6651.12 o 4 2 1 171.76 174.77 19.59 o 6 2 1 3890.24 3862.96 110.30 o 8 2 1 4891.38 4816.23 86.14 o 10 2 1 126.04 138.72 12.29 o 12 2 1 2202.27 2108.56 31.36 o 14 2 1 679.42 674.25 27.61 o 16 2 1 2248.05 2170.90 45.44 o 18 2 1 1003.86 975.70 37.34 o 20 2 1 20.43 -0.92 25.03 o 22 2 1 93.72 97.72 35.32 o -23 3 1 48.72 64.57 30.58 o -21 3 1 998.75 950.11 40.60 o -19 3 1 148.07 129.61 25.56 o -17 3 1 313.59 349.89 26.91 o -15 3 1 4509.98 4452.92 98.03 o -13 3 1 3191.98 3067.04 127.25 o -11 3 1 6239.10 6128.80 224.39 o -9 3 1 323.27 343.71 15.78 o -7 3 1 14004.89 15178.49 839.64 o -5 3 1 14567.79 15915.73 784.30 o -3 3 1 316.56 329.95 25.01 o -1 3 1 9402.85 9187.34 698.31 o 1 3 1 3419.40 3414.28 290.32 o 3 3 1 3624.57 3722.73 229.30 o 5 3 1 256.74 229.04 11.87 o 7 3 1 1783.35 1905.48 103.96 o 9 3 1 2203.24 2038.05 75.82 o 11 3 1 1853.41 1756.25 43.44 o 13 3 1 419.73 403.17 24.75 o 15 3 1 5239.75 5012.35 70.67 o 17 3 1 103.40 92.84 22.85 o 19 3 1 185.87 213.04 28.55 o 21 3 1 1296.28 1356.89 49.36 o 23 3 1 234.84 244.09 41.59 o -22 4 1 50.60 45.49 29.69 o -20 4 1 1160.45 1166.06 45.66 o -18 4 1 1164.91 1193.09 44.52 o -16 4 1 18.61 2.82 20.26 o -14 4 1 3511.81 3367.95 127.98 o -12 4 1 1946.65 2010.57 109.46 o -10 4 1 2191.32 2201.75 113.62 o -8 4 1 438.94 400.83 23.84 o -6 4 1 4384.29 5044.80 228.55 o -4 4 1 6877.70 6824.34 360.44 o -2 4 1 3990.16 3908.74 311.09 o 0 4 1 2803.86 2738.19 230.89 o 2 4 1 9306.47 9242.44 615.10 o 4 4 1 9488.55 9800.96 468.56 o 6 4 1 15751.47 17152.42 693.80 o 8 4 1 6919.09 6851.28 337.39 o 10 4 1 99.56 103.07 17.79 o 12 4 1 5502.23 5535.58 202.11 o 14 4 1 142.67 147.46 23.59 o 16 4 1 914.65 887.40 38.64 o 18 4 1 1202.38 1194.52 43.67 o 20 4 1 5.84 6.12 26.43 o -21 5 1 646.60 697.19 44.48 o -19 5 1 103.82 132.48 29.93 o -17 5 1 2254.33 2167.34 96.61 o -15 5 1 60.48 65.96 22.99 o -13 5 1 38.30 33.56 19.86 o -11 5 1 5104.12 4981.05 310.60 o -9 5 1 908.74 893.10 58.43 o -7 5 1 7409.69 7288.78 539.22 o -5 5 1 5033.00 5458.35 300.62 o -3 5 1 1807.18 1863.27 132.41 o -1 5 1 5463.88 5324.69 434.74 o 1 5 1 474.91 425.04 34.08 o 3 5 1 748.97 780.10 47.30 o 5 5 1 3273.32 3105.55 162.46 o 7 5 1 2.33 5.07 16.63 o 9 5 1 1089.48 1106.15 65.09 o 11 5 1 1387.83 1327.80 54.41 o 13 5 1 965.25 1021.89 39.39 o 15 5 1 726.95 697.14 38.22 o 17 5 1 286.73 242.86 31.38 o 19 5 1 572.43 593.46 41.65 o -18 6 1 643.27 725.43 45.08 o -16 6 1 18.74 4.30 28.11 o -14 6 1 651.65 638.61 36.29 o -12 6 1 375.53 427.11 30.53 o -10 6 1 16.14 26.23 20.17 o -8 6 1 4388.75 4305.77 424.64 o -6 6 1 4.85 0.02 20.82 o -4 6 1 2035.52 2057.01 142.02 o -2 6 1 2070.19 2032.99 176.49 o 0 6 1 262.99 293.67 21.64 o 2 6 1 2148.80 2094.29 156.33 o 4 6 1 51.43 21.23 19.99 o 6 6 1 1127.13 1160.87 66.91 o 8 6 1 6275.15 6075.55 379.21 o 10 6 1 1702.78 1668.38 81.31 o 12 6 1 1699.23 1632.75 94.56 o 14 6 1 275.79 252.81 32.04 o 16 6 1 383.92 437.18 36.59 o 18 6 1 179.43 162.61 34.72 o -15 7 1 380.57 411.44 37.82 o -13 7 1 200.54 175.24 31.50 o -11 7 1 528.96 535.72 52.68 o -9 7 1 526.54 552.47 52.05 o -7 7 1 696.43 698.88 70.89 o -5 7 1 794.80 740.67 74.06 o -3 7 1 270.58 269.96 30.48 o -1 7 1 1464.57 1422.42 119.56 o 1 7 1 159.91 175.25 35.00 o 3 7 1 458.72 466.25 35.54 o 5 7 1 760.80 745.45 45.37 o 7 7 1 436.83 386.24 35.16 o 9 7 1 887.89 872.22 49.45 o 11 7 1 4.41 -9.59 27.02 o 13 7 1 274.74 265.61 34.60 o 15 7 1 236.46 248.66 38.55 o -12 8 1 290.98 259.72 52.46 o -10 8 1 98.15 81.30 33.91 o -8 8 1 299.78 320.43 38.69 o -6 8 1 64.08 78.77 39.74 o -4 8 1 551.91 568.92 60.65 o -2 8 1 155.76 103.88 38.40 o 2 8 1 233.22 265.48 44.24 o 4 8 1 8.00 1.35 31.05 o 6 8 1 723.31 740.93 64.05 o 8 8 1 4.41 4.99 32.80 o 10 8 1 36.64 12.36 36.72 o -1 9 1 146.95 178.70 71.48 o 1 9 1 117.05 127.80 70.40 o -26 0 2 522.44 518.78 81.23 o -24 0 2 839.44 939.08 61.25 o -22 0 2 1138.38 1199.44 60.11 o -20 0 2 893.64 853.90 48.17 o -18 0 2 3080.60 3131.20 136.47 o -16 0 2 10377.79 9480.61 174.37 o -14 0 2 956.58 891.27 58.49 o -12 0 2 40071.72 34230.32 156.96 o -10 0 2 2332.61 1858.52 53.07 o -8 0 2 14919.10 12378.69 837.74 o -6 0 2 54003.22 45043.66 2175.86 o -4 0 2 3617.78 3564.58 104.61 o -2 0 2 924.92 1091.72 25.99 o 0 0 2 21609.55 22779.41 422.93 o 2 0 2 18727.78 19882.30 1125.42 o 4 0 2 49378.27 47337.05 3329.11 o 6 0 2 3117.48 3535.59 152.26 o 8 0 2 30492.79 30032.58 1466.70 o 10 0 2 5219.70 4814.77 177.56 o 12 0 2 178.86 143.95 17.69 o 14 0 2 10838.52 11121.33 430.01 o 16 0 2 534.05 572.37 41.02 o 18 0 2 9072.29 9161.10 123.67 o 20 0 2 1116.45 1138.29 90.98 o 22 0 2 253.86 190.62 66.07 o -25 1 2 1580.69 1770.31 63.70 o -23 1 2 1813.37 1908.02 60.64 o -21 1 2 431.93 453.80 31.18 o -19 1 2 4680.44 4639.96 74.64 o -17 1 2 1826.17 1676.74 43.77 o -15 1 2 5176.80 4836.38 111.07 o -13 1 2 18095.29 16410.69 308.76 o -11 1 2 811.84 660.37 33.30 o -9 1 2 29067.55 24309.17 603.73 o -7 1 2 261.95 242.96 9.21 o -5 1 2 26102.15 25947.05 2999.46 o -3 1 2 64489.58 62341.42 5254.75 o -1 1 2 890.02 941.50 45.24 o 1 1 2 119226.19 107730.79 1163.50 o 3 1 2 14656.29 15027.08 230.83 o 5 1 2 29767.59 28461.56 277.39 o 7 1 2 13373.79 13263.30 325.46 o 9 1 2 2197.50 2225.46 67.99 o 11 1 2 14215.46 13906.29 384.88 o 13 1 2 1913.21 2011.65 34.59 o 15 1 2 1329.79 1280.26 31.00 o 17 1 2 3390.13 3483.56 79.57 o 19 1 2 77.22 80.24 28.94 o 21 1 2 1566.16 1640.20 58.88 o 23 1 2 156.08 186.08 50.16 o -24 2 2 1.16 28.48 32.51 o -22 2 2 2062.19 2114.04 52.43 o -20 2 2 193.14 248.07 26.41 o -18 2 2 1790.35 1797.62 41.75 o -16 2 2 6193.22 5745.51 122.87 o -14 2 2 670.61 707.97 26.34 o -12 2 2 14150.94 12921.34 424.91 o -10 2 2 6583.01 6602.17 298.69 o -8 2 2 18307.19 18698.52 1028.19 o -6 2 2 11389.48 11236.07 744.56 o -4 2 2 2683.11 3115.77 176.25 o -2 2 2 28745.35 27143.53 2068.35 o 0 2 2 1188.30 1160.66 62.17 o 2 2 2 699.32 617.81 24.00 o 4 2 2 22918.36 22504.33 555.66 o 6 2 2 329.16 385.52 10.58 o 8 2 2 8130.44 7718.80 146.98 o 10 2 2 8843.84 8740.71 150.30 o 12 2 2 3737.22 3632.81 49.48 o 14 2 2 6873.55 6646.67 70.00 o 16 2 2 14.40 14.53 19.08 o 18 2 2 2163.92 2191.69 50.92 o 20 2 2 1440.66 1464.75 55.02 o 22 2 2 506.96 556.63 46.40 o -23 3 2 966.31 963.64 45.57 o -21 3 2 1.87 1.52 23.70 o -19 3 2 3598.32 3475.78 62.69 o -17 3 2 1002.48 941.59 35.36 o -15 3 2 1992.14 1994.41 61.45 o -13 3 2 3190.27 3041.67 128.21 o -11 3 2 84.55 115.43 13.58 o -9 3 2 5208.18 4790.34 365.65 o -7 3 2 11003.81 11751.58 719.54 o -5 3 2 15804.96 16776.55 815.66 o -3 3 2 7811.51 7458.65 646.98 o -1 3 2 4271.71 4118.57 369.79 o 1 3 2 12672.49 12636.71 684.54 o 3 3 2 3754.00 3501.45 306.64 o 5 3 2 7179.19 6085.20 571.78 o 7 3 2 15373.77 12763.48 1064.64 o 9 3 2 265.45 276.49 19.85 o 11 3 2 3454.85 3448.13 50.27 o 13 3 2 708.03 743.72 32.06 o 15 3 2 1638.46 1589.58 42.86 o 17 3 2 820.31 857.23 37.99 o 19 3 2 288.25 288.42 31.89 o 21 3 2 411.88 508.42 40.05 o -22 4 2 369.77 406.02 42.68 o -20 4 2 615.93 603.17 37.23 o -18 4 2 1321.03 1203.22 41.71 o -16 4 2 310.66 330.12 26.38 o -14 4 2 38.31 38.71 18.23 o -12 4 2 1977.51 1923.48 89.46 o -10 4 2 1181.33 1156.93 54.72 o -8 4 2 634.11 547.90 38.79 o -6 4 2 8295.41 8918.49 523.49 o -4 4 2 203.44 213.06 17.82 o -2 4 2 7244.70 6828.74 604.80 o 0 4 2 4128.01 3808.65 364.24 o 2 4 2 3905.71 3888.35 242.56 o 4 4 2 582.31 654.80 56.80 o 6 4 2 19.43 29.48 13.80 o 8 4 2 4460.29 4562.48 206.01 o 10 4 2 82.20 113.89 18.65 o 12 4 2 3801.63 3604.18 114.59 o 14 4 2 1379.65 1464.35 43.81 o 16 4 2 61.54 59.61 25.09 o 18 4 2 370.47 423.00 35.69 o 20 4 2 4.63 9.91 29.75 o -21 5 2 67.55 69.77 37.66 o -19 5 2 475.48 483.66 44.08 o -17 5 2 724.88 704.00 42.52 o -15 5 2 18.59 7.47 21.59 o -13 5 2 430.55 421.89 28.02 o -11 5 2 604.77 632.53 59.25 o -9 5 2 1242.23 1279.78 77.04 o -7 5 2 463.45 457.90 34.08 o -5 5 2 118.97 146.24 14.90 o -3 5 2 912.59 869.41 63.39 o -1 5 2 580.45 605.28 47.25 o 1 5 2 501.10 467.72 34.02 o 3 5 2 18.34 15.23 13.06 o 5 5 2 544.73 529.60 26.73 o 7 5 2 2177.14 2213.94 100.62 o 9 5 2 591.42 534.52 29.69 o 11 5 2 973.76 983.56 37.01 o 13 5 2 4.47 10.72 21.70 o 15 5 2 612.34 619.82 38.43 o 17 5 2 8.56 6.85 28.97 o 19 5 2 289.23 327.04 37.87 o -18 6 2 103.91 112.01 34.98 o -16 6 2 251.68 202.59 35.52 o -14 6 2 18.07 5.58 22.82 o -12 6 2 10.47 23.08 22.81 o -10 6 2 190.29 184.80 28.26 o -8 6 2 1.08 -0.93 21.01 o -6 6 2 518.89 528.01 30.32 o -4 6 2 5.78 17.12 15.33 o -2 6 2 1077.28 995.97 97.86 o 0 6 2 7.62 -4.80 19.09 o 2 6 2 2.73 3.87 21.01 o 4 6 2 219.28 221.18 28.01 o 6 6 2 2487.54 2395.97 135.62 o 8 6 2 25.50 25.07 21.63 o 10 6 2 622.40 600.09 34.95 o 12 6 2 579.06 544.95 36.90 o 14 6 2 16.52 -0.46 26.52 o 16 6 2 146.82 131.53 33.95 o -15 7 2 151.88 163.92 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