#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210073.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_2210073_Fobs loop_ _publ_author_name 'Sonar, Vijayakumar N.' 'Parkin, Sean' 'Crooks, Peter A.' _publ_section_title ; 1-(Azepan-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione ; _journal_coeditor_code AV3030 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3744 _journal_page_last o3746 _journal_volume 62 _journal_year 2006 _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 115.768 _cell_angle_gamma 90.000 _cell_length_a 22.6214 _cell_length_b 5.2942 _cell_length_c 25.3091 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high .8410 _[local]_cod_data_source_file av3030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k05367 - C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.81 _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, -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 0 839.72 987.85 18.44 o 4 0 0 18002.24 19650.63 512.11 o 6 0 0 12668.99 14995.67 692.26 o 8 0 0 84.86 108.04 40.48 o 10 0 0 7093.47 7651.82 406.86 o 12 0 0 795.66 852.21 44.13 o 14 0 0 22.21 -2.29 41.81 o 16 0 0 45.49 27.60 52.63 o 18 0 0 62.70 -6.54 85.01 o 20 0 0 3.25 -55.36 104.07 o 22 0 0 26.32 -39.45 146.50 o 24 0 0 75.43 -155.47 219.92 o 1 1 0 17372.85 15855.87 321.38 o 3 1 0 5958.41 5976.58 87.94 o 5 1 0 29059.01 32416.12 455.02 o 7 1 0 51.42 51.85 17.53 o 9 1 0 410.28 427.73 22.05 o 11 1 0 327.53 377.76 25.68 o 13 1 0 577.99 608.37 43.24 o 15 1 0 544.61 473.64 44.84 o 17 1 0 409.83 418.50 105.76 o 19 1 0 334.28 274.63 81.35 o 21 1 0 218.19 197.69 111.22 o 23 1 0 318.88 153.10 160.10 o 0 2 0 3910.96 3813.15 172.05 o 2 2 0 1246.91 1280.83 33.31 o 4 2 0 13352.74 13331.23 261.72 o 6 2 0 438.69 403.90 18.69 o 8 2 0 .01 -19.72 19.72 o 10 2 0 361.79 331.10 39.15 o 12 2 0 199.99 169.99 35.07 o 14 2 0 283.26 346.49 48.64 o 16 2 0 827.60 874.82 107.63 o 18 2 0 3.33 43.34 77.40 o 20 2 0 45.42 129.50 155.52 o 22 2 0 411.56 229.43 232.78 o 1 3 0 92.24 91.23 27.80 o 3 3 0 712.01 650.62 33.53 o 5 3 0 394.65 518.22 109.86 o 7 3 0 274.45 321.74 52.00 o 9 3 0 11.92 34.99 55.51 o 11 3 0 5.15 1.56 47.42 o 13 3 0 45.27 33.38 61.35 o 15 3 0 271.62 248.22 80.73 o 17 3 0 235.26 79.73 81.31 o 19 3 0 583.24 758.63 189.47 o 21 3 0 77.86 -114.19 182.81 o 0 4 0 937.80 1103.88 109.30 o 2 4 0 67.02 90.21 52.97 o 4 4 0 572.41 702.72 67.94 o 6 4 0 148.61 158.99 70.70 o 8 4 0 4.39 120.42 60.54 o 10 4 0 .11 199.43 108.20 o 12 4 0 205.44 270.01 111.12 o 14 4 0 27.84 134.83 131.31 o 16 4 0 60.35 220.07 144.72 o 18 4 0 .11 -151.02 151.02 o 1 5 0 204.15 392.38 91.74 o 3 5 0 260.01 135.70 83.25 o 5 5 0 19.46 -17.58 113.36 o 7 5 0 550.86 559.86 185.76 o 9 5 0 156.00 155.29 142.79 o 11 5 0 15.40 25.61 172.80 o 13 5 0 .00 125.06 154.57 o 0 6 0 692.17 700.36 315.77 o 2 6 0 408.52 149.98 298.62 o 4 6 0 .86 133.89 207.54 o 6 6 0 121.17 161.93 218.61 o -23 1 1 480.86 409.74 105.90 o -21 1 1 22.14 34.52 141.44 o -19 1 1 2645.25 2891.87 119.79 o -17 1 1 5.40 -50.47 70.12 o -15 1 1 217.33 136.33 40.51 o -13 1 1 62.61 89.57 39.15 o -11 1 1 2556.25 2739.01 142.08 o -9 1 1 .35 -3.87 16.36 o -7 1 1 62.36 58.76 11.18 o -5 1 1 1493.27 1546.97 67.63 o -3 1 1 33818.31 33355.61 1087.43 o -1 1 1 3609.14 3049.38 70.70 o 1 1 1 17273.15 14615.05 634.58 o 3 1 1 714.86 626.23 16.36 o 5 1 1 538.71 483.47 14.61 o 7 1 1 9757.35 10661.48 344.23 o 9 1 1 15.65 23.63 19.46 o 11 1 1 138.83 100.01 39.39 o 13 1 1 2666.05 2971.27 120.37 o 15 1 1 86.07 117.24 53.17 o 17 1 1 326.79 209.26 65.97 o 19 1 1 956.33 976.17 84.34 o 21 1 1 541.81 551.60 106.27 o 23 1 1 509.89 466.49 149.00 o -22 2 1 471.18 464.12 108.07 o -20 2 1 357.50 251.05 102.17 o -18 2 1 57.58 5.84 74.41 o -16 2 1 21.85 135.69 58.85 o -14 2 1 129.31 142.65 39.90 o -12 2 1 289.23 292.08 46.75 o -10 2 1 754.22 740.41 51.42 o -8 2 1 660.12 654.57 47.91 o -6 2 1 80.55 91.32 32.20 o -4 2 1 21.01 32.02 14.66 o -2 2 1 456.98 386.54 15.17 o 0 2 1 5789.00 6219.16 101.98 o 2 2 1 1622.58 1508.41 29.86 o 4 2 1 1405.99 1386.58 56.68 o 6 2 1 7013.42 7104.64 153.39 o 8 2 1 509.62 481.36 26.88 o 10 2 1 119.39 100.80 32.61 o 12 2 1 979.40 973.82 71.87 o 14 2 1 67.22 113.40 53.17 o 16 2 1 40.19 -57.02 57.02 o 18 2 1 32.12 -9.99 77.45 o 20 2 1 79.57 -110.49 110.49 o 22 2 1 338.88 194.08 133.73 o -21 3 1 118.20 124.25 155.86 o -19 3 1 812.98 892.87 145.19 o -17 3 1 69.00 87.96 83.21 o -15 3 1 647.32 562.44 129.71 o -13 3 1 43.16 -3.37 52.88 o -11 3 1 163.88 135.86 61.60 o -9 3 1 2135.92 2107.93 99.84 o -7 3 1 34.49 55.43 38.79 o -5 3 1 2478.18 2436.54 78.00 o -3 3 1 47.13 110.31 71.29 o -1 3 1 242.56 218.98 26.58 o 1 3 1 280.07 247.53 29.09 o 3 3 1 82.65 59.38 25.71 o 5 3 1 5399.45 5918.60 183.60 o 7 3 1 587.18 600.22 51.42 o 9 3 1 6.79 13.29 36.11 o 11 3 1 2011.18 2229.98 217.37 o 13 3 1 1344.30 1375.65 187.34 o 15 3 1 110.07 152.12 70.38 o 17 3 1 2.42 93.47 90.53 o 19 3 1 1304.67 1224.41 222.66 o -18 4 1 10.98 108.35 220.63 o -16 4 1 48.21 304.88 176.48 o -14 4 1 67.06 38.04 122.99 o -12 4 1 186.79 194.32 161.93 o -10 4 1 959.01 856.13 121.68 o -8 4 1 1352.56 1320.30 78.96 o -6 4 1 2.65 182.17 51.42 o -4 4 1 499.09 572.41 61.94 o -2 4 1 71.39 177.95 76.55 o 0 4 1 231.09 376.72 58.13 o 2 4 1 449.94 509.62 54.80 o 4 4 1 1721.66 1891.37 105.19 o 6 4 1 35.12 88.23 51.06 o 8 4 1 339.63 403.85 89.87 o 10 4 1 23.05 -83.09 161.76 o 12 4 1 344.13 262.59 133.07 o 14 4 1 23.71 100.33 143.22 o 16 4 1 .12 238.53 133.02 o 18 4 1 39.32 275.88 183.82 o -15 5 1 82.82 356.25 271.24 o -13 5 1 2.73 -101.43 338.03 o -11 5 1 60.80 21.67 178.87 o -9 5 1 1.57 29.90 151.81 o -7 5 1 77.75 380.54 161.93 o -5 5 1 663.08 855.15 132.33 o -3 5 1 119.42 269.38 85.86 o -1 5 1 208.93 230.43 83.50 o 1 5 1 26.16 81.66 78.80 o 3 5 1 596.28 797.59 93.62 o 5 5 1 4.11 194.32 157.88 o 7 5 1 162.56 397.72 150.94 o 9 5 1 45.62 354.20 198.39 o 11 5 1 6.74 278.52 150.27 o 13 5 1 33.10 25.08 196.34 o -6 6 1 3.54 -36.99 149.78 o -4 6 1 5.22 86.29 158.16 o -2 6 1 139.43 173.33 157.26 o 0 6 1 283.32 444.66 255.62 o 2 6 1 31.84 96.01 183.58 o 4 6 1 229.39 182.17 226.71 o 6 6 1 11.43 32.53 227.28 o -24 0 2 814.04 1119.63 305.65 o -22 0 2 944.37 674.87 131.57 o -20 0 2 1858.11 1808.81 111.20 o -18 0 2 38.54 17.89 78.37 o -16 0 2 669.32 828.48 145.74 o -14 0 2 496.41 536.09 44.75 o -12 0 2 1196.54 1160.14 70.85 o -10 0 2 5159.46 5901.96 346.13 o -8 0 2 410.64 521.35 40.48 o -6 0 2 25.52 50.60 14.17 o -4 0 2 8039.27 8775.06 192.30 o -2 0 2 9011.83 9896.36 176.84 o 0 0 2 17611.73 18835.51 429.83 o 2 0 2 397.75 309.71 11.45 o 4 0 2 143.13 138.97 16.19 o 6 0 2 2623.00 2776.00 89.06 o 8 0 2 132.13 120.28 20.04 o 10 0 2 11749.85 13741.11 763.11 o 12 0 2 451.49 449.62 39.77 o 14 0 2 71.12 145.17 64.77 o 16 0 2 38.21 -63.22 63.22 o 18 0 2 37.73 95.93 103.35 o 20 0 2 499.36 529.59 128.80 o 22 0 2 .08 109.87 196.07 o -23 1 2 96.51 -17.55 111.64 o -21 1 2 341.40 295.80 90.04 o -19 1 2 5.90 -34.67 65.50 o -17 1 2 67.02 28.10 43.29 o -15 1 2 2.25 7.31 35.71 o -13 1 2 934.08 1210.92 75.51 o -11 1 2 368.19 448.48 50.58 o -9 1 2 148.86 233.75 21.90 o -7 1 2 3280.29 3421.65 88.00 o -5 1 2 30286.43 35148.55 695.05 o -3 1 2 17468.31 18476.20 252.66 o -1 1 2 15217.08 13712.39 752.40 o 1 1 2 140.43 138.34 7.70 o 3 1 2 1421.34 1348.23 55.47 o 5 1 2 2132.07 2137.53 62.52 o 7 1 2 5176.05 6010.86 138.23 o 9 1 2 2743.63 2898.97 69.41 o 11 1 2 330.34 267.61 31.28 o 13 1 2 817.65 708.81 50.04 o 15 1 2 123.01 196.06 66.53 o 17 1 2 70.88 82.12 66.87 o 19 1 2 122.49 248.98 80.41 o 21 1 2 1244.05 1166.06 122.51 o 23 1 2 367.71 319.63 135.96 o -22 2 2 234.38 216.96 110.59 o -20 2 2 71.24 184.20 154.26 o -18 2 2 63.85 178.96 66.37 o -16 2 2 346.84 342.15 54.52 o -14 2 2 607.53 659.57 46.48 o -12 2 2 2717.50 2882.56 115.16 o -10 2 2 801.93 712.90 62.99 o -8 2 2 2323.88 2349.16 73.04 o -6 2 2 10104.88 10573.03 222.70 o -4 2 2 115.10 130.07 25.13 o -2 2 2 1883.42 1799.79 52.00 o 0 2 2 1155.21 1130.12 25.48 o 2 2 2 395.12 347.81 26.29 o 4 2 2 5539.48 5744.95 245.89 o 6 2 2 3.15 21.66 21.04 o 8 2 2 33.86 23.37 41.22 o 10 2 2 224.46 228.97 27.41 o 12 2 2 761.23 927.21 82.97 o 14 2 2 1873.55 1768.11 97.58 o 16 2 2 74.26 44.07 66.69 o 18 2 2 388.66 244.13 106.21 o 20 2 2 278.08 190.48 120.72 o 22 2 2 34.50 123.52 126.42 o -21 3 2 21.67 250.96 246.95 o -19 3 2 207.33 259.78 117.40 o -17 3 2 460.74 400.49 103.93 o -15 3 2 386.57 542.73 180.05 o -13 3 2 8.45 53.25 58.96 o -11 3 2 343.41 246.29 56.44 o -9 3 2 262.44 312.08 40.95 o -7 3 2 1495.45 1446.83 58.55 o -5 3 2 49.69 81.09 27.90 o -3 3 2 3934.15 4107.37 102.54 o -1 3 2 262.60 262.47 35.43 o 1 3 2 140.62 163.82 47.91 o 3 3 2 305.94 305.41 39.08 o 5 3 2 796.72 704.12 119.70 o 7 3 2 105.03 72.04 28.06 o 9 3 2 172.99 148.38 32.29 o 11 3 2 1256.93 1195.53 191.07 o 13 3 2 152.94 124.45 64.41 o 15 3 2 43.50 -10.76 79.28 o 17 3 2 1.39 -4.64 93.73 o 19 3 2 15.75 10.74 131.12 o -18 4 2 28.25 63.31 342.08 o -16 4 2 53.56 82.76 220.63 o -14 4 2 111.38 -134.32 154.19 o -12 4 2 2102.16 1997.36 182.78 o -10 4 2 34.73 -53.41 83.71 o -8 4 2 372.32 325.16 64.10 o -6 4 2 1042.77 1184.01 99.34 o -4 4 2 .09 111.34 66.03 o -2 4 2 413.47 530.24 63.08 o 0 4 2 1116.05 1440.86 69.05 o 2 4 2 381.75 606.03 72.22 o 4 4 2 135.29 194.80 66.75 o 6 4 2 146.98 70.57 84.51 o 8 4 2 498.16 353.30 90.12 o 10 4 2 13.20 -59.34 91.82 o 12 4 2 .61 -51.66 131.91 o 14 4 2 44.78 229.92 158.75 o 16 4 2 52.94 -8.56 143.04 o -15 5 2 40.02 -299.58 299.58 o -13 5 2 117.19 .00 234.80 o -11 5 2 9.53 24.29 202.42 o -9 5 2 114.35 347.98 130.04 o -7 5 2 910.77 543.77 177.83 o -5 5 2 3.08 158.99 96.41 o -3 5 2 46.51 86.26 125.05 o -1 5 2 .11 -3.72 91.06 o 1 5 2 .09 162.12 71.03 o 3 5 2 3.99 176.31 91.86 o 5 5 2 952.02 1227.98 139.63 o 7 5 2 370.90 390.22 134.41 o 9 5 2 27.06 -230.75 283.38 o 11 5 2 6.86 110.08 179.73 o 13 5 2 3.89 144.87 244.92 o -6 6 2 50.87 153.84 165.98 o -4 6 2 27.61 185.74 147.77 o -2 6 2 166.91 137.50 145.64 o 0 6 2 235.82 331.35 179.62 o 2 6 2 37.03 -106.71 135.06 o 4 6 2 41.94 -122.63 157.07 o 6 6 2 232.28 518.18 404.83 o -23 1 3 7.56 6.73 98.91 o -21 1 3 185.77 97.42 80.11 o -19 1 3 906.70 963.97 101.54 o -17 1 3 176.70 269.96 44.63 o -15 1 3 719.15 718.00 40.94 o -13 1 3 60.95 34.08 22.79 o -11 1 3 5849.16 6806.70 327.81 o -9 1 3 334.14 353.40 15.36 o -7 1 3 10632.94 11841.13 312.09 o -5 1 3 20624.72 23545.19 430.65 o -3 1 3 18461.69 17676.87 896.39 o -1 1 3 14755.84 14636.50 677.23 o 1 1 3 24741.99 22574.45 611.79 o 3 1 3 1046.04 1024.82 32.55 o 5 1 3 3886.00 3850.16 144.91 o 7 1 3 9387.14 10080.83 334.09 o 9 1 3 129.90 96.17 20.83 o 11 1 3 1039.21 1045.22 54.34 o 13 1 3 28.62 -7.30 35.06 o 15 1 3 .45 -14.35 47.50 o 17 1 3 340.21 319.58 100.25 o 19 1 3 98.63 130.42 91.26 o 21 1 3 117.90 255.26 117.25 o -24 2 3 28.92 69.74 193.88 o -22 2 3 10.54 -109.76 109.76 o -20 2 3 65.66 -2.93 104.01 o -18 2 3 7.86 57.60 105.18 o -16 2 3 1385.63 1314.90 100.50 o -14 2 3 13.81 25.80 40.29 o -12 2 3 .44 28.11 32.50 o -10 2 3 327.69 325.04 44.75 o -8 2 3 420.93 365.05 23.84 o -6 2 3 3580.82 3429.93 105.47 o -4 2 3 3786.19 3828.95 70.02 o -2 2 3 1.10 11.20 13.62 o 0 2 3 3720.00 3559.50 62.69 o 2 2 3 2913.11 2528.27 59.95 o 4 2 3 1301.15 1238.76 32.72 o 6 2 3 1058.17 1049.33 57.26 o 8 2 3 2284.98 2305.64 54.41 o 10 2 3 345.46 334.60 54.52 o 12 2 3 176.74 118.89 36.25 o 14 2 3 83.68 15.47 51.46 o 16 2 3 272.32 215.72 80.83 o 18 2 3 432.14 309.52 115.02 o 20 2 3 219.22 145.12 130.87 o -21 3 3 579.17 589.70 123.06 o -19 3 3 6.48 -100.59 121.94 o -17 3 3 101.64 214.44 95.32 o -15 3 3 2462.88 2405.46 100.42 o -13 3 3 794.73 869.03 60.77 o -11 3 3 59.76 113.82 43.23 o -9 3 3 284.36 336.06 39.49 o -7 3 3 770.55 723.09 38.95 o -5 3 3 450.22 399.79 37.69 o -3 3 3 206.42 264.16 52.88 o -1 3 3 3382.81 3397.51 103.01 o 1 3 3 603.51 569.45 35.64 o 3 3 3 86.80 93.18 30.99 o 5 3 3 16.30 12.40 23.31 o 7 3 3 2772.71 3142.97 123.88 o 9 3 3 906.67 973.22 98.17 o 11 3 3 68.02 89.75 60.11 o 13 3 3 178.18 180.61 69.91 o 15 3 3 32.64 20.56 90.42 o 17 3 3 .04 -97.51 131.12 o 19 3 3 128.06 251.63 155.33 o -18 4 3 31.95 -138.30 138.30 o -16 4 3 425.51 435.83 146.86 o -14 4 3 196.65 -48.58 170.03 o -12 4 3 8.40 452.23 118.60 o -10 4 3 61.36 268.39 129.10 o -8 4 3 26.33 170.17 73.67 o -6 4 3 50.81 291.63 55.97 o -4 4 3 369.54 410.39 49.73 o -2 4 3 217.51 298.02 57.51 o 0 4 3 650.55 617.99 86.66 o 2 4 3 613.34 730.85 59.65 o 4 4 3 48.82 -26.94 53.54 o 6 4 3 56.34 42.19 68.15 o 8 4 3 323.29 360.47 85.82 o 10 4 3 41.92 49.48 126.45 o 12 4 3 397.59 224.99 144.63 o 14 4 3 279.70 170.43 153.04 o 16 4 3 42.15 -71.86 149.55 o -15 5 3 4.19 -60.72 283.38 o -13 5 3 40.82 97.16 210.51 o -11 5 3 9.15 246.95 238.85 o -9 5 3 .19 -109.65 139.67 o -7 5 3 116.91 193.63 131.57 o -5 5 3 240.35 166.93 167.70 o -3 5 3 405.78 510.46 116.65 o -1 5 3 19.92 -31.20 82.56 o 1 5 3 245.61 221.33 82.97 o 3 5 3 427.24 582.38 200.52 o 5 5 3 33.95 172.50 139.39 o 7 5 3 293.77 268.01 206.30 o 9 5 3 4.25 3.05 155.83 o 11 5 3 329.24 255.98 160.81 o 13 5 3 85.42 -147.87 184.91 o -8 6 3 13.85 287.43 307.67 o -6 6 3 3.01 -207.87 222.79 o -4 6 3 43.79 -109.87 165.42 o -2 6 3 46.50 120.45 173.47 o 0 6 3 .00 327.63 193.27 o 2 6 3 6.66 172.78 125.28 o 4 6 3 129.89 161.93 404.83 o -24 0 4 281.73 325.06 133.26 o -22 0 4 1332.20 1440.81 134.15 o -20 0 4 41.36 139.14 88.19 o -18 0 4 133.58 148.85 78.94 o -16 0 4 506.87 415.85 48.41 o -14 0 4 2564.15 2814.54 74.10 o -12 0 4 4939.37 5444.85 321.84 o -10 0 4 44.65 2.49 28.34 o -8 0 4 .36 2.43 13.47 o -6 0 4 23063.31 26452.92 419.05 o -4 0 4 85154.49 96454.31 1799.57 o -2 0 4 6823.28 6968.23 216.59 o 0 0 4 25397.45 25207.45 965.52 o 2 0 4 9126.48 9090.94 319.82 o 4 0 4 18865.25 20287.43 641.66 o 6 0 4 3556.57 3578.16 107.28 o 8 0 4 5265.72 5793.65 257.07 o 10 0 4 4071.01 4552.78 134.74 o 12 0 4 350.49 241.67 47.66 o 14 0 4 5602.25 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