#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218531.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_2218531_Fobs loop_ _publ_author_name 'Fuller, Amy L.' 'Knight, Fergus R.' 'Slawin, Alexandra M. Z.' 'Woollins, J. Derek' _publ_section_title ; 8-Bromonaphthalen-1-amine ; _journal_coeditor_code SI2087 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o977 _journal_volume 64 _journal_year 2008 _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 109.941 _cell_angle_gamma 90.000 _cell_length_a 13.6692 _cell_length_b 4.1579 _cell_length_c 15.8256 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file si2087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fkdw15e_in_P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 158.99 _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 4 0 0 184.63 228.41 13.70 o 6 0 0 1860.74 1869.71 72.17 o 8 0 0 9112.83 9189.81 294.66 o 10 0 0 2574.77 2554.64 83.05 o 12 0 0 127.02 129.62 40.01 o 14 0 0 875.08 745.43 62.78 o 1 1 0 9577.25 11181.58 81.73 o 2 1 0 9744.89 10690.04 98.93 o 3 1 0 2357.69 2088.79 44.86 o 4 1 0 1019.79 1051.62 23.35 o 5 1 0 4190.89 3932.11 47.97 o 6 1 0 190.68 165.84 9.34 o 7 1 0 1478.88 1536.20 31.32 o 8 1 0 156.78 165.64 12.54 o 9 1 0 956.84 918.29 37.77 o 10 1 0 192.65 191.07 16.29 o 11 1 0 1173.97 1131.79 76.39 o 12 1 0 555.58 504.90 37.86 o 13 1 0 1187.48 1000.60 90.94 o 14 1 0 108.68 186.09 37.29 o 15 1 0 88.54 94.61 35.24 o 0 2 0 2403.05 2316.97 53.04 o 1 2 0 1083.34 979.73 20.96 o 2 2 0 2571.09 2480.16 36.43 o 3 2 0 776.70 770.71 27.97 o 4 2 0 48.78 33.15 7.98 o 5 2 0 421.35 384.13 16.34 o 6 2 0 749.38 639.54 34.29 o 7 2 0 1307.88 1373.53 55.44 o 8 2 0 3489.35 3656.60 106.67 o 9 2 0 582.29 518.56 39.81 o 10 2 0 396.72 365.58 39.64 o 11 2 0 62.96 54.83 27.23 o 12 2 0 6.14 10.62 22.54 o 13 2 0 93.54 142.36 40.27 o 14 2 0 244.11 285.23 50.06 o 1 3 0 727.96 774.99 25.80 o 2 3 0 887.55 739.87 25.40 o 3 3 0 1031.76 937.43 34.88 o 4 3 0 3490.58 3501.38 112.20 o 5 3 0 119.19 86.56 20.74 o 6 3 0 2216.83 2136.88 81.05 o 7 3 0 568.97 529.36 41.86 o 8 3 0 20.72 32.58 23.85 o 9 3 0 26.69 22.95 26.04 o 10 3 0 668.73 549.03 50.47 o 11 3 0 259.16 261.00 45.79 o 12 3 0 772.31 887.33 76.47 o 0 4 0 321.94 359.67 33.49 o 1 4 0 1823.42 1742.09 54.54 o 2 4 0 107.35 140.39 24.00 o 3 4 0 11.23 101.36 35.25 o 4 4 0 50.79 96.22 30.15 o 5 4 0 9.14 34.67 23.98 o 6 4 0 34.47 33.35 30.80 o 7 4 0 1073.59 1108.36 71.47 o 8 4 0 51.53 113.42 35.72 o 9 4 0 520.50 543.97 57.48 o -15 0 1 826.77 711.90 58.32 o -13 0 1 1774.70 1705.22 79.70 o -11 0 1 2137.49 1861.70 72.32 o -9 0 1 178.65 197.97 22.25 o -7 0 1 4824.44 4587.32 196.96 o -5 0 1 9769.53 10490.88 157.10 o -3 0 1 5315.66 5676.39 70.26 o 5 0 1 15885.53 17922.97 269.00 o 7 0 1 612.34 713.63 34.59 o 9 0 1 1595.31 1502.98 61.87 o 11 0 1 3375.60 3369.91 116.43 o 13 0 1 953.01 996.65 68.28 o 15 0 1 66.88 88.97 61.12 o -15 1 1 230.31 197.69 40.66 o -14 1 1 161.77 242.23 50.38 o -13 1 1 1.46 58.89 36.07 o -12 1 1 176.35 213.00 26.24 o -11 1 1 544.55 559.25 60.01 o -10 1 1 917.38 893.10 37.11 o -9 1 1 980.09 975.05 35.32 o -8 1 1 6422.98 6419.83 159.29 o -7 1 1 10.77 10.00 5.64 o -6 1 1 1902.06 1971.99 39.29 o -5 1 1 31.28 47.78 5.85 o -4 1 1 736.67 753.03 29.86 o -3 1 1 141.34 150.80 13.24 o -2 1 1 4094.00 3668.24 87.41 o -1 1 1 2963.08 3272.06 42.70 o 0 1 1 8577.55 8850.51 71.88 o 1 1 1 1502.90 1385.16 33.36 o 2 1 1 4641.00 5031.14 67.71 o 3 1 1 56.79 80.97 8.45 o 4 1 1 4.41 5.10 4.73 o 5 1 1 678.56 701.97 16.89 o 6 1 1 4592.94 5013.37 77.97 o 7 1 1 2634.76 2719.82 55.61 o 8 1 1 2766.97 2411.74 49.81 o 9 1 1 31.93 50.99 10.52 o 10 1 1 1056.48 1034.38 36.11 o 11 1 1 35.35 39.08 15.64 o 12 1 1 31.89 30.17 17.55 o 13 1 1 332.96 294.97 48.21 o 14 1 1 412.98 403.55 49.46 o -14 2 1 591.92 505.19 59.98 o -13 2 1 541.20 534.19 54.22 o -12 2 1 486.48 443.73 61.55 o -11 2 1 23.89 74.62 25.68 o -10 2 1 258.85 275.82 34.38 o -9 2 1 1382.96 1291.35 60.24 o -8 2 1 78.47 47.79 20.48 o -7 2 1 2492.13 2253.16 72.86 o -6 2 1 2057.35 1984.66 67.90 o -5 2 1 3801.16 3940.46 88.60 o -4 2 1 1858.34 1726.96 34.65 o -3 2 1 1485.81 1241.93 28.49 o -2 2 1 1363.10 1372.84 42.54 o -1 2 1 17.11 10.04 5.78 o 0 2 1 2.99 0.70 5.50 o 1 2 1 1491.18 1563.31 28.55 o 2 2 1 1592.99 1599.18 29.31 o 3 2 1 3660.83 3412.88 55.40 o 4 2 1 1646.69 1566.61 37.37 o 5 2 1 1725.89 1790.90 43.17 o 6 2 1 972.30 1059.14 34.95 o 7 2 1 46.25 48.25 13.35 o 8 2 1 6.64 15.39 16.33 o 9 2 1 292.34 234.21 33.12 o 10 2 1 529.31 609.32 56.48 o 11 2 1 730.51 792.84 57.98 o 12 2 1 708.75 612.36 54.58 o 13 2 1 821.24 713.39 59.48 o -12 3 1 72.31 67.65 34.88 o -11 3 1 254.03 303.15 54.67 o -10 3 1 64.04 168.80 37.66 o -9 3 1 900.31 1061.52 63.62 o -8 3 1 1127.98 1037.37 57.77 o -7 3 1 2348.66 2253.36 89.96 o -6 3 1 49.78 21.12 18.49 o -5 3 1 41.11 77.88 31.12 o -4 3 1 90.91 75.72 13.38 o -3 3 1 1668.10 1599.22 59.20 o -2 3 1 544.03 540.28 21.98 o -1 3 1 3151.78 3104.34 59.23 o 0 3 1 815.00 742.75 25.35 o 1 3 1 1928.32 1919.31 43.92 o 2 3 1 149.53 166.04 18.76 o 3 3 1 20.69 12.83 12.52 o 4 3 1 15.11 25.05 17.31 o 5 3 1 1856.32 1668.69 56.20 o 6 3 1 1087.90 1049.38 57.00 o 7 3 1 751.36 728.64 51.50 o 8 3 1 131.29 92.58 28.29 o 9 3 1 1371.30 1368.57 74.97 o 10 3 1 47.12 70.06 30.19 o 11 3 1 70.32 157.24 36.94 o 12 3 1 39.61 67.14 75.04 o -9 4 1 0.42 4.17 27.08 o -8 4 1 70.23 97.59 37.72 o -7 4 1 1.10 21.50 25.74 o -6 4 1 820.33 873.44 60.32 o -5 4 1 3.33 44.94 23.84 o -4 4 1 1248.53 1213.19 65.63 o -3 4 1 0.21 9.37 14.90 o -2 4 1 342.31 375.71 30.98 o -1 4 1 63.50 50.83 14.99 o 0 4 1 57.95 83.51 19.96 o 1 4 1 13.07 15.93 13.97 o 2 4 1 863.08 910.36 44.26 o 3 4 1 52.67 52.01 23.03 o 4 4 1 2258.37 2275.10 93.61 o 5 4 1 229.64 194.75 35.83 o 6 4 1 8.86 8.29 21.48 o 7 4 1 0.15 47.14 42.94 o 8 4 1 21.31 38.33 27.80 o 0 5 1 43.05 42.28 35.77 o -14 0 2 1.34 -5.24 17.78 o -12 0 2 296.37 241.10 61.05 o -10 0 2 3358.32 3270.71 108.26 o -8 0 2 3583.76 3274.32 78.31 o -6 0 2 97.03 68.64 16.24 o -4 0 2 6242.51 6745.54 134.65 o -2 0 2 21968.49 23217.31 220.65 o 4 0 2 236.83 188.45 16.26 o 6 0 2 13706.30 16115.26 291.88 o 8 0 2 2752.37 2972.93 117.66 o 10 0 2 148.08 159.36 46.25 o 12 0 2 574.13 548.69 66.97 o 14 0 2 1377.54 1203.97 102.87 o -15 1 2 811.26 814.03 66.77 o -14 1 2 43.62 54.41 30.55 o -13 1 2 1475.03 1348.33 88.28 o -12 1 2 107.80 149.32 24.43 o -11 1 2 1586.07 1626.47 99.70 o -10 1 2 55.58 85.98 11.67 o -9 1 2 271.23 292.29 16.92 o -8 1 2 124.92 115.12 10.38 o -7 1 2 3142.48 3087.50 56.62 o -6 1 2 1293.94 1372.27 29.54 o -5 1 2 5360.90 4895.80 62.48 o -4 1 2 2942.72 3412.81 110.83 o -3 1 2 22104.10 24367.05 199.16 o -2 1 2 10678.69 12805.11 158.52 o -1 1 2 2495.07 2974.45 40.43 o 1 1 2 8282.21 9246.66 83.44 o 2 1 2 849.32 1000.74 21.61 o 3 1 2 4961.02 4606.47 63.42 o 4 1 2 1528.30 1562.80 40.15 o 5 1 2 7136.93 7497.38 102.16 o 6 1 2 2.03 -6.48 6.71 o 7 1 2 12.77 34.68 17.74 o 8 1 2 335.71 344.67 19.34 o 9 1 2 1465.91 1485.87 58.61 o 10 1 2 487.81 408.78 24.70 o 11 1 2 2416.34 2276.79 80.95 o 12 1 2 120.93 158.81 22.49 o 13 1 2 788.52 790.41 80.92 o 14 1 2 1.44 101.23 90.27 o -14 2 2 8.54 1.35 25.78 o -13 2 2 2.94 -26.73 26.73 o -12 2 2 269.36 175.19 36.84 o -11 2 2 817.81 782.31 56.90 o -10 2 2 2057.69 2120.72 84.02 o -9 2 2 1878.32 1748.11 71.06 o -8 2 2 387.31 320.36 32.11 o -7 2 2 650.16 656.80 35.98 o -6 2 2 1.73 -0.32 12.27 o -5 2 2 704.09 702.45 35.12 o -3 2 2 3937.91 4117.60 50.04 o -2 2 2 10642.14 11220.07 122.22 o -1 2 2 4300.43 4420.23 69.25 o 0 2 2 3432.74 3411.11 50.58 o 1 2 2 2280.32 2344.87 39.17 o 2 2 2 18.41 28.42 11.78 o 3 2 2 23.38 34.03 12.80 o 4 2 2 696.56 660.26 23.52 o 5 2 2 1277.75 1339.75 38.09 o 6 2 2 1945.57 1817.41 49.03 o 7 2 2 1564.56 1540.22 51.34 o 8 2 2 1137.23 1054.31 55.68 o 9 2 2 1061.97 983.08 65.31 o 10 2 2 245.78 244.99 37.45 o 11 2 2 2.63 -12.04 28.41 o 12 2 2 162.68 127.45 36.90 o 13 2 2 274.37 344.58 49.50 o -12 3 2 478.39 554.73 61.95 o -11 3 2 47.22 56.09 30.79 o -10 3 2 1.86 2.88 23.37 o -9 3 2 106.38 142.62 50.49 o -8 3 2 591.47 530.04 44.57 o -7 3 2 142.41 182.47 30.79 o -6 3 2 888.41 1017.79 50.80 o -5 3 2 419.05 316.75 32.90 o -4 3 2 1512.73 1401.22 58.05 o -3 3 2 220.47 246.23 13.99 o -2 3 2 685.35 667.64 23.61 o -1 3 2 451.92 453.21 20.51 o 0 3 2 1595.48 1495.11 39.86 o 1 3 2 73.69 89.65 13.38 o 2 3 2 2417.71 2271.17 49.71 o 3 3 2 819.99 783.08 34.67 o 4 3 2 2435.30 2625.91 68.16 o 5 3 2 100.50 150.80 19.01 o 6 3 2 70.84 131.02 25.34 o 7 3 2 18.26 39.93 23.72 o 8 3 2 116.33 126.84 31.69 o 9 3 2 179.12 158.98 34.84 o 10 3 2 866.10 880.15 65.45 o 11 3 2 216.27 198.78 39.71 o -9 4 2 654.25 687.36 59.68 o -8 4 2 9.40 35.92 40.59 o -7 4 2 568.27 693.20 61.23 o -6 4 2 101.33 177.75 37.68 o -5 4 2 50.09 90.24 29.39 o -4 4 2 37.91 71.86 25.91 o -3 4 2 1041.60 1108.77 63.61 o -2 4 2 126.68 152.32 23.54 o -1 4 2 1233.33 1146.37 42.42 o 0 4 2 12.90 49.96 26.62 o 1 4 2 494.03 547.40 41.17 o 2 4 2 23.04 35.15 19.64 o 3 4 2 95.73 152.04 27.15 o 4 4 2 135.89 99.89 30.60 o 5 4 2 1740.40 1919.78 89.76 o 6 4 2 6.30 35.26 26.49 o 7 4 2 501.33 500.53 47.07 o 8 4 2 162.18 142.00 37.97 o -15 0 3 1171.30 1144.06 245.09 o -13 0 3 84.95 114.57 31.13 o -11 0 3 1611.24 1351.48 84.77 o -9 0 3 283.80 239.10 31.56 o -7 0 3 5015.60 4877.97 99.06 o -5 0 3 7464.25 7709.51 238.45 o -3 0 3 990.24 986.50 24.77 o -1 0 3 987.35 835.12 48.23 o 1 0 3 6644.12 6945.50 203.48 o 3 0 3 10102.52 11074.18 166.06 o 5 0 3 218.53 117.33 20.07 o 7 0 3 108.89 129.16 22.75 o 9 0 3 3011.01 3009.27 118.24 o 11 0 3 995.75 1075.00 84.05 o 13 0 3 1024.92 964.09 73.40 o -15 1 3 0.68 91.18 56.74 o -14 1 3 55.71 86.51 39.17 o -13 1 3 236.27 228.04 38.74 o -12 1 3 334.30 349.54 29.26 o -11 1 3 263.79 214.10 21.93 o -10 1 3 6399.42 5985.13 120.24 o -9 1 3 1179.43 989.73 39.39 o -8 1 3 1468.39 1529.64 38.86 o -7 1 3 258.66 238.41 14.01 o -6 1 3 43.34 55.65 7.89 o -5 1 3 152.25 159.68 15.85 o -4 1 3 3693.48 3772.76 52.40 o -3 1 3 996.12 759.37 14.96 o -2 1 3 14537.65 14552.44 129.96 o -1 1 3 646.05 796.34 15.03 o 0 1 3 7789.24 8065.96 77.14 o 1 1 3 174.33 112.09 7.31 o 2 1 3 492.72 580.01 17.56 o 3 1 3 695.09 674.39 16.89 o 4 1 3 6908.31 7807.28 94.57 o 5 1 3 33.69 31.82 8.39 o 6 1 3 5500.29 5577.48 87.31 o 7 1 3 772.67 778.43 28.02 o 8 1 3 2481.68 2512.66 59.97 o 9 1 3 1.36 -12.25 12.25 o 10 1 3 35.42 98.53 21.50 o 11 1 3 2.57 30.92 23.34 o 12 1 3 405.85 419.77 32.72 o 13 1 3 65.59 73.66 31.54 o 14 1 3 1495.64 1511.32 91.77 o -14 2 3 584.16 470.44 61.25 o -13 2 3 553.10 572.09 61.44 o -12 2 3 441.27 433.37 48.95 o -11 2 3 676.86 541.76 49.03 o -10 2 3 5.05 23.94 27.45 o -9 2 3 1534.77 1429.67 64.19 o -8 2 3 1833.66 1869.11 70.97 o -7 2 3 1680.11 1639.18 63.52 o -6 2 3 1935.61 1867.62 65.43 o -5 2 3 579.06 519.74 29.57 o -4 2 3 2514.17 2430.05 77.35 o -3 2 3 1493.91 1486.10 46.57 o -2 2 3 83.29 67.06 8.17 o -1 2 3 365.37 328.82 14.07 o 0 2 3 2241.59 2367.80 40.94 o 1 2 3 2450.00 2195.46 40.22 o 2 2 3 5439.47 5566.41 79.88 o 3 2 3 3087.37 3281.72 55.74 o 4 2 3 1407.36 1282.78 29.96 o 5 2 3 820.43 755.49 24.59 o 6 2 3 24.89 27.30 11.81 o 7 2 3 344.90 363.34 24.68 o 8 2 3 692.88 639.40 51.33 o 9 2 3 889.83 714.34 55.35 o 10 2 3 1255.35 1340.66 70.27 o 11 2 3 954.06 919.02 76.27 o 12 2 3 456.58 459.20 77.66 o 13 2 3 83.06 121.82 40.24 o -13 3 3 1.81 10.44 28.76 o -12 3 3 6.97 -8.66 27.21 o -11 3 3 1376.34 1261.33 79.41 o -10 3 3 226.73 282.76 48.93 o -9 3 3 683.41 754.12 73.78 o -8 3 3 367.60 356.29 41.53 o -7 3 3 51.79 94.14 26.33 o -6 3 3 160.74 141.57 27.84 o -5 3 3 96.22 42.59 21.51 o -4 3 3 56.10 78.14 13.55 o -3 3 3 1239.64 1245.27 39.00 o -2 3 3 425.01 450.12 21.37 o -1 3 3 2313.32 2286.54 49.99 o 0 3 3 268.86 239.96 17.06 o 1 3 3 363.84 378.89 19.65 o 2 3 3 2.33 14.19 10.56 o 3 3 3 191.89 215.26 18.07 o 4 3 3 19.33 59.12 17.07 o 5 3 3 1058.88 995.77 41.01 o 6 3 3 714.50 636.01 36.45 o 7 3 3 1551.10 1695.44 71.76 o 8 3 3 63.48 105.19 30.29 o 9 3 3 429.62 445.91 48.81 o 10 3 3 0.43 16.46 29.63 o 11 3 3 595.61 556.41 59.61 o -9 4 3 0.31 8.11 35.37 o -8 4 3 336.80 401.53 46.21 o -7 4 3 212.10 218.46 38.40 o -6 4 3 1435.36 1459.44 78.73 o -5 4 3 13.61 22.29 27.89 o -4 4 3 576.51 534.00 48.84 o -3 4 3 2.49 16.25 26.77 o -2 4 3 1.33 -1.93 14.36 o -1 4 3 5.78 33.25 15.70 o 0 4 3 614.38 617.62 31.77 o 1 4 3 85.41 110.58 25.46 o 2 4 3 1642.84 1732.03 66.14 o 3 4 3 137.04 140.95 26.34 o 4 4 3 432.39 443.34 46.15 o 5 4 3 4.24 -23.22 25.57 o 6 4 3 130.55 165.20 37.02 o 7 4 3 25.02 62.88 32.39 o 8 4 3 426.36 477.96 53.27 o -16 0 4 360.23 288.39 61.39 o -14 0 4 45.31 76.32 30.05 o -12 0 4 2101.97 1957.79 159.55 o -10 0 4 3291.60 3212.45 136.32 o -8 0 4 1153.84 904.29 45.03 o -6 0 4 167.83 216.30 20.98 o -4 0 4 3103.37 2681.34 55.56 o -2 0 4 25276.87 26230.44 292.41 o 0 0 4 2698.79 2367.50 54.95 o 2 0 4 61.99 93.11 11.72 o 4 0 4 5153.38 5191.73 106.96 o 6 0 4 5544.46 5333.83 235.97 o 8 0 4 1670.84 1745.79 69.20 o 10 0 4 27.38 9.94 22.35 o 12 0 4 973.07 955.91 71.90 o -15 1 4 779.60 689.37 59.56 o -14 1 4 281.04 283.81 43.01 o -13 1 4 801.36 883.55 61.12 o -12 1 4 179.17 216.15 40.62 o -11 1 4 11.45 12.29 12.44 o -10 1 4 59.76 66.78 27.92 o -9 1 4 1469.95 1541.95 44.56 o -8 1 4 231.47 208.65 19.52 o -7 1 4 4866.39 4499.93 89.64 o -6 1 4 53.83 36.03 9.49 o -5 1 4 6554.47 6957.27 99.71 o -4 1 4 2406.06 2521.34 55.57 o -3 1 4 318.51 332.86 13.14 o -2 1 4 61.20 61.33 6.22 o -1 1 4 4404.61 4896.53 59.08 o 0 1 4 167.05 119.37 7.73 o 1 1 4 8646.87 9031.93 102.36 o 2 1 4 3728.82 4305.28 53.48 o 3 1 4 7007.84 7220.94 87.37 o 4 1 4 3.18 27.12 11.71 o 5 1 4 40.30 40.05 13.81 o 6 1 4 18.83 31.69 10.56 o 7 1 4 1649.55 1668.15 42.97 o 8 1 4 197.50 223.46 20.49 o 9 1 4 3385.43 3714.29 86.46 o 10 1 4 314.17 341.54 28.87 o 11 1 4 1269.46 1228.59 49.54 o 12 1 4 37.54 98.51 30.25 o 13 1 4 26.68 81.60 40.81 o -14 2 4 13.18 23.83 32.83 o -13 2 4 292.99 332.42 52.51 o 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