#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234770.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_2234770_Fobs loop_ _publ_author_name 'Li, Jie' 'Lu, Lin-Yan' 'Shen, Wang-Xing' 'Shi, Jian-You' _publ_section_title ; 5-Bromo-N-(3,4-dimethoxybenzyl)pyridin-2-amine ; _journal_coeditor_code RK2346 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1405 _journal_volume 68 _journal_year 2012 _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 100.961 _cell_angle_gamma 90.000 _cell_length_a 6.3202 _cell_length_b 13.7940 _cell_length_c 15.8582 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file rk2346Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111201_s4_sjy in P21/c 14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.81 _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 1 0 0 16.77 37.38 2.70 o 2 0 0 17182.17 17454.60 100.48 o 3 0 0 5645.52 5921.76 54.11 o 4 0 0 9.58 7.68 6.19 o 5 0 0 4825.78 4928.50 88.35 o 6 0 0 47.38 62.33 14.13 o 7 0 0 1354.44 1533.35 126.42 o 1 1 0 3291.70 3263.58 20.42 o 2 1 0 3393.40 3486.50 26.38 o 3 1 0 22.85 19.30 3.50 o 4 1 0 2229.83 2256.88 31.27 o 5 1 0 206.80 211.99 13.83 o 6 1 0 1379.53 1422.80 48.47 o 7 1 0 702.65 747.02 60.66 o 0 2 0 1882.93 1889.33 26.78 o 1 2 0 23.60 32.54 2.19 o 2 2 0 194.92 220.73 6.43 o 3 2 0 264.30 291.07 11.30 o 4 2 0 398.81 426.91 14.22 o 5 2 0 111.99 118.23 9.85 o 6 2 0 3.54 -5.67 11.76 o 7 2 0 150.91 164.79 25.94 o 1 3 0 5238.38 5240.10 32.08 o 2 3 0 3901.32 3890.31 44.47 o 3 3 0 2148.38 2216.30 39.96 o 4 3 0 2053.56 2085.45 31.84 o 5 3 0 6.38 4.27 5.56 o 6 3 0 507.45 567.50 32.71 o 7 3 0 789.84 774.05 49.40 o 0 4 0 24871.70 24708.82 113.77 o 1 4 0 220.60 212.63 7.62 o 2 4 0 7831.03 7718.73 59.02 o 3 4 0 1877.46 1837.52 30.57 o 4 4 0 295.48 307.00 18.04 o 5 4 0 2737.98 2727.83 41.02 o 6 4 0 1023.67 999.05 48.91 o 7 4 0 2479.20 2506.22 79.51 o 1 5 0 5789.67 5647.61 48.21 o 2 5 0 3081.88 3115.96 29.85 o 3 5 0 2140.49 2225.10 31.02 o 4 5 0 1143.52 1056.34 28.57 o 5 5 0 113.11 115.43 13.42 o 6 5 0 128.76 121.73 19.65 o 7 5 0 72.79 61.10 15.44 o 0 6 0 2511.71 2590.69 46.15 o 1 6 0 1716.18 1901.27 30.43 o 2 6 0 46.01 29.89 4.63 o 3 6 0 37.73 41.72 5.54 o 4 6 0 323.14 288.34 15.54 o 5 6 0 84.82 83.77 23.85 o 6 6 0 102.36 84.00 18.78 o 1 7 0 2798.75 2535.30 41.42 o 2 7 0 2006.34 1927.11 26.30 o 3 7 0 1506.16 1511.61 31.16 o 4 7 0 767.27 765.91 32.02 o 5 7 0 114.21 90.93 25.51 o 6 7 0 2984.63 2953.78 85.79 o 0 8 0 16280.41 16335.03 236.06 o 1 8 0 1050.16 1115.30 34.82 o 2 8 0 5369.17 5405.38 45.62 o 3 8 0 1855.33 1821.38 30.03 o 4 8 0 1228.15 1267.58 41.50 o 5 8 0 952.21 963.65 46.18 o 6 8 0 495.60 505.92 37.84 o 1 9 0 1597.00 1601.04 44.19 o 2 9 0 187.62 181.75 10.26 o 3 9 0 213.87 217.66 16.18 o 4 9 0 821.41 779.52 33.61 o 5 9 0 188.00 173.10 24.00 o 6 9 0 635.79 629.96 54.25 o 0 10 0 3353.09 3689.66 126.37 o 1 10 0 27.95 27.19 9.60 o 2 10 0 184.02 188.16 9.82 o 3 10 0 196.50 224.40 17.05 o 4 10 0 181.43 194.67 17.97 o 5 10 0 875.93 871.25 58.03 o 1 11 0 9041.22 9337.03 110.02 o 2 11 0 736.74 773.03 27.94 o 3 11 0 483.38 520.17 28.58 o 4 11 0 2697.49 2813.45 65.75 o 5 11 0 0.01 4.41 23.15 o 0 12 0 3132.00 3259.53 67.16 o 1 12 0 102.08 102.17 13.51 o 2 12 0 835.86 910.73 34.37 o 3 12 0 1052.81 1156.56 38.45 o 4 12 0 181.83 211.36 24.09 o 5 12 0 1130.29 1142.23 71.87 o 1 13 0 971.90 958.69 54.95 o 2 13 0 2.87 9.81 9.24 o 3 13 0 133.09 120.69 14.89 o 4 13 0 539.69 499.27 31.95 o 0 14 0 682.81 827.11 74.38 o 1 14 0 200.36 225.47 37.68 o 2 14 0 11.65 8.93 16.95 o 3 14 0 143.62 185.30 17.98 o 1 15 0 3761.29 3850.15 118.20 o 2 15 0 1115.67 1176.12 80.43 o 0 16 0 2015.08 2078.02 129.57 o 1 16 0 158.15 173.61 29.77 o -7 1 1 239.60 280.64 41.33 o -6 1 1 431.15 440.35 31.18 o -5 1 1 525.76 518.39 21.32 o -4 1 1 3452.79 3478.93 39.63 o -3 1 1 575.23 669.03 12.08 o -2 1 1 8427.77 8407.37 31.89 o -1 1 1 7358.23 7489.49 46.86 o 1 1 1 4489.27 4437.09 45.35 o 2 1 1 858.67 832.25 14.95 o 3 1 1 1324.57 1230.06 20.41 o 4 1 1 2996.00 3204.67 41.61 o 5 1 1 2344.20 2290.06 39.35 o 6 1 1 758.17 719.95 28.96 o 7 1 1 246.38 203.73 36.47 o -7 2 1 47.50 57.43 25.38 o -6 2 1 494.31 488.46 29.09 o -5 2 1 751.84 758.76 24.63 o -4 2 1 6.67 4.51 3.33 o -3 2 1 11742.04 11629.45 67.29 o -2 2 1 8.60 13.60 2.55 o -1 2 1 4026.61 4049.68 26.53 o 0 2 1 540.10 552.94 9.25 o 1 2 1 5254.88 5319.20 25.76 o 2 2 1 6028.85 5883.45 40.32 o 3 2 1 16.13 31.29 5.50 o 4 2 1 5871.59 6016.44 98.21 o 5 2 1 1877.58 1909.13 37.60 o 6 2 1 100.69 110.95 17.49 o 7 2 1 1935.32 1932.18 76.87 o -7 3 1 19.25 34.50 25.24 o -6 3 1 1454.97 1414.32 49.56 o -5 3 1 1145.04 1182.97 26.89 o -4 3 1 1336.14 1302.96 21.94 o -3 3 1 10.25 9.83 2.82 o -2 3 1 3052.58 3092.76 28.41 o -1 3 1 1438.91 1431.22 15.09 o 0 3 1 3231.92 3211.23 37.40 o 1 3 1 299.91 331.22 8.81 o 2 3 1 28.04 35.68 4.02 o 3 3 1 3420.96 3388.78 41.46 o 4 3 1 217.61 225.15 12.06 o 5 3 1 1923.74 1988.74 38.40 o 6 3 1 334.19 351.08 26.07 o 7 3 1 246.12 250.43 30.02 o -7 4 1 21.79 26.79 22.46 o -6 4 1 45.98 39.15 12.04 o -5 4 1 89.57 68.67 9.29 o -4 4 1 9.59 6.46 2.68 o -3 4 1 514.25 486.96 15.44 o -2 4 1 283.77 310.37 11.30 o -1 4 1 225.50 230.02 7.19 o 0 4 1 270.17 245.51 7.77 o 1 4 1 0.15 0.50 1.50 o 2 4 1 542.37 544.71 14.72 o 3 4 1 811.03 878.56 28.16 o 4 4 1 504.67 543.71 24.34 o 5 4 1 1070.32 1071.24 28.08 o 6 4 1 6.48 1.55 11.48 o 7 4 1 62.02 65.66 16.33 o -7 5 1 824.45 897.81 45.55 o -6 5 1 8.00 47.83 13.93 o -5 5 1 1457.35 1473.06 63.54 o -4 5 1 2330.60 2308.29 54.99 o -3 5 1 21.99 13.11 5.94 o -2 5 1 19603.91 20361.62 110.84 o -1 5 1 865.65 804.22 16.19 o 0 5 1 9700.65 9581.87 60.74 o 1 5 1 882.53 826.98 18.40 o 2 5 1 2275.61 2555.08 33.42 o 3 5 1 3258.09 3214.70 44.95 o 4 5 1 1169.30 1175.94 32.47 o 5 5 1 1261.23 1264.86 41.05 o 6 5 1 505.20 562.91 33.55 o -6 6 1 1336.10 1379.17 59.27 o -5 6 1 255.11 259.52 24.06 o -4 6 1 620.17 616.35 38.41 o -3 6 1 8365.59 8169.88 62.64 o -2 6 1 415.96 387.45 13.62 o -1 6 1 10234.35 10206.12 65.92 o 0 6 1 1583.70 1538.42 27.45 o 1 6 1 4278.96 4540.90 46.75 o 2 6 1 2678.49 2540.27 35.40 o 3 6 1 702.08 740.80 26.76 o 4 6 1 5107.04 5057.35 79.38 o 5 6 1 1722.00 1718.51 49.10 o 6 6 1 421.24 453.87 30.76 o -6 7 1 56.51 56.77 17.01 o -5 7 1 422.10 375.66 29.93 o -4 7 1 917.07 883.15 33.42 o -3 7 1 434.13 466.89 14.47 o -2 7 1 2313.74 2427.38 33.97 o -1 7 1 7.51 10.79 4.03 o 0 7 1 57.09 38.88 6.09 o 1 7 1 3845.66 4006.77 60.16 o 2 7 1 32.96 41.91 6.81 o 3 7 1 3233.04 3249.68 47.79 o 4 7 1 1255.42 1288.28 41.20 o 5 7 1 1033.99 1053.73 47.19 o 6 7 1 435.02 459.03 31.42 o -6 8 1 289.06 252.25 27.63 o -5 8 1 202.97 216.59 26.15 o -4 8 1 13.78 30.99 15.55 o -3 8 1 202.25 202.50 10.46 o -2 8 1 19.12 19.80 4.79 o -1 8 1 207.15 228.11 13.44 o 0 8 1 3.36 11.90 5.10 o 1 8 1 130.55 123.71 12.19 o 2 8 1 1626.40 1792.38 49.73 o 3 8 1 11.76 21.09 6.14 o 4 8 1 948.33 1040.96 38.06 o 5 8 1 182.05 174.10 21.94 o 6 8 1 215.82 197.94 32.21 o -6 9 1 109.54 134.48 23.38 o -5 9 1 762.91 780.90 42.63 o -4 9 1 1231.36 1273.78 41.84 o -3 9 1 5.11 8.25 6.46 o -2 9 1 5008.07 5151.41 86.02 o -1 9 1 1328.88 1456.01 33.94 o 0 9 1 1262.47 1214.49 30.15 o 1 9 1 2488.53 2433.93 69.62 o 2 9 1 4.71 7.67 11.31 o 3 9 1 1917.66 1821.13 43.13 o 4 9 1 1452.24 1404.00 44.50 o 5 9 1 739.15 756.90 41.32 o 6 9 1 1367.99 1414.48 79.90 o -5 10 1 784.91 838.62 45.93 o -4 10 1 23.17 26.88 10.26 o -3 10 1 4362.47 4306.40 92.73 o -2 10 1 233.58 234.35 15.30 o 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399.21 365.01 8.45 o 0 3 2 3176.27 3243.30 31.62 o 1 3 2 8005.78 8070.94 76.69 o 2 3 2 3148.63 3147.50 48.29 o 3 3 2 3370.15 3340.77 46.33 o 4 3 2 34.23 32.03 7.28 o 5 3 2 1122.78 1131.44 28.32 o 6 3 2 16.73 27.36 12.85 o 7 3 2 112.08 118.80 45.46 o -7 4 2 84.76 85.27 55.71 o -6 4 2 2992.22 2980.11 84.05 o -5 4 2 469.51 479.46 27.84 o -4 4 2 3684.65 3604.00 48.69 o -3 4 2 3732.10 3646.65 49.73 o -2 4 2 20.30 45.93 5.62 o -1 4 2 11935.94 11767.79 58.44 o 0 4 2 2.51 9.20 2.51 o 1 4 2 9068.88 9097.44 51.34 o 2 4 2 6039.91 6153.87 48.59 o 3 4 2 269.52 248.35 14.54 o 4 4 2 8499.06 8694.73 86.31 o 5 4 2 4.99 6.54 8.08 o 6 4 2 1699.10 1738.76 56.26 o -7 5 2 256.69 289.92 31.30 o -6 5 2 204.88 202.67 21.60 o -5 5 2 3406.49 3398.63 81.17 o -4 5 2 1438.54 1481.66 34.84 o -3 5 2 1706.13 1667.32 35.97 o -2 5 2 5479.66 5607.04 42.17 o -1 5 2 73.15 65.84 5.20 o 0 5 2 1067.66 1019.76 17.76 o 1 5 2 40.60 29.81 5.09 o 2 5 2 2371.99 2465.99 37.70 o 3 5 2 763.25 728.93 25.05 o 4 5 2 519.13 493.65 26.60 o 5 5 2 753.13 735.60 33.08 o 6 5 2 73.29 64.97 14.73 o -6 6 2 913.36 975.31 44.71 o -5 6 2 749.02 748.44 65.57 o -4 6 2 441.12 448.29 22.31 o -3 6 2 838.06 842.80 21.94 o -2 6 2 202.23 240.63 10.09 o -1 6 2 1330.32 1359.41 24.33 o 0 6 2 633.84 704.41 19.09 o 1 6 2 463.15 477.19 15.46 o 2 6 2 19.08 19.68 4.77 o 3 6 2 0.58 8.50 7.11 o 4 6 2 20.47 29.81 9.42 o 5 6 2 723.55 718.20 33.12 o 6 6 2 146.81 142.20 23.29 o -6 7 2 489.14 503.24 37.28 o -5 7 2 3621.25 3532.37 86.33 o -4 7 2 494.56 500.83 24.81 o -3 7 2 1233.65 1138.19 34.33 o -2 7 2 552.52 493.30 15.41 o -1 7 2 108.42 120.92 11.29 o 0 7 2 7318.57 7519.09 87.04 o 1 7 2 5559.55 5701.29 90.02 o 2 7 2 493.84 466.24 18.63 o 3 7 2 5598.17 5745.89 120.75 o 4 7 2 25.23 31.44 9.79 o 5 7 2 1340.00 1386.53 46.66 o 6 7 2 80.00 25.72 15.32 o -6 8 2 1421.66 1585.36 65.71 o -5 8 2 1122.07 1183.42 51.86 o -4 8 2 1679.02 1658.05 45.92 o -3 8 2 2720.23 2687.32 53.47 o -2 8 2 544.24 494.17 16.95 o -1 8 2 3841.95 3617.67 50.48 o 0 8 2 826.95 827.90 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