#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224654.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_2224654_Fobs loop_ _publ_author_name 'Li, Jiang-Sheng' 'He, Qi-Xi' 'Li, Peng-Yu' _publ_section_title ; 1-Methoxy-2-methyl-1H-benzo[f]indole-3-carbonitrile ; _journal_coeditor_code HB5274 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o97 _journal_volume 66 _journal_year 2010 _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 113.458 _cell_angle_gamma 90.000 _cell_length_a 18.6632 _cell_length_b 7.3763 _cell_length_c 18.5892 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file hb5274Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r90624d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.57 _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 4 0 0 8409.26 7963.40 128.10 o 6 0 0 4182.13 3678.78 41.66 o 8 0 0 1942.50 2127.64 24.99 o 10 0 0 8.88 5.04 1.99 o 12 0 0 2134.52 2405.63 45.56 o 14 0 0 69.33 65.29 3.68 o 16 0 0 1995.05 1988.84 59.63 o 18 0 0 28.58 36.83 10.86 o 20 0 0 0.15 5.74 7.06 o 1 1 0 1.55 4.79 0.77 o 3 1 0 848.55 788.99 9.16 o 5 1 0 7737.11 7311.52 53.60 o 7 1 0 7611.13 7662.77 57.45 o 9 1 0 3516.05 3736.42 44.94 o 11 1 0 95.65 99.94 2.90 o 13 1 0 256.93 235.95 3.73 o 15 1 0 1201.93 1093.29 16.57 o 17 1 0 942.08 921.89 27.61 o 19 1 0 20.61 16.02 6.04 o 2 2 0 9.88 24.30 1.05 o 4 2 0 2785.73 2620.50 24.57 o 6 2 0 0.98 0.60 0.66 o 8 2 0 1450.61 1693.16 24.17 o 10 2 0 0.00 0.23 1.17 o 12 2 0 931.07 950.32 12.27 o 14 2 0 1051.59 1011.40 21.34 o 16 2 0 1313.50 1269.41 36.95 o 18 2 0 2.68 6.94 6.68 o 1 3 0 48.49 51.16 1.76 o 3 3 0 381.97 375.14 6.61 o 5 3 0 2863.44 2748.58 36.95 o 7 3 0 1604.16 1551.77 21.29 o 9 3 0 1054.42 1070.24 14.26 o 11 3 0 946.97 976.19 13.03 o 13 3 0 183.42 200.83 7.14 o 15 3 0 461.96 361.16 14.22 o 17 3 0 134.29 152.27 9.26 o 19 3 0 156.13 98.34 32.42 o 0 4 0 0.20 4.82 2.79 o 2 4 0 261.78 262.32 5.51 o 4 4 0 3287.75 3153.37 39.54 o 6 4 0 356.42 338.02 8.99 o 8 4 0 207.68 234.42 9.76 o 10 4 0 68.54 79.15 3.61 o 12 4 0 64.22 81.19 5.27 o 14 4 0 78.45 90.36 12.44 o 16 4 0 61.63 71.42 11.57 o 18 4 0 0.67 -6.09 9.56 o 1 5 0 311.47 307.75 6.34 o 3 5 0 59.93 64.85 5.91 o 5 5 0 834.00 882.20 16.40 o 7 5 0 96.67 113.45 16.27 o 9 5 0 120.26 114.75 16.36 o 11 5 0 1279.44 1329.77 31.39 o 13 5 0 39.86 33.64 7.75 o 15 5 0 259.34 285.80 19.07 o 0 6 0 1460.61 1509.77 35.63 o 2 6 0 225.74 204.96 5.19 o 4 6 0 48.70 47.24 3.41 o 6 6 0 529.37 506.91 12.40 o 8 6 0 114.79 123.10 10.46 o 10 6 0 0.50 2.10 5.48 o 12 6 0 16.64 20.06 5.92 o 14 6 0 21.43 21.82 6.57 o 1 7 0 4.15 13.93 3.86 o 3 7 0 24.49 23.51 4.70 o 5 7 0 1036.56 1054.20 29.74 o 7 7 0 59.08 53.32 6.45 o 9 7 0 2189.58 2210.50 83.57 o 11 7 0 1421.49 1469.40 36.26 o 0 8 0 98.14 99.82 25.06 o 2 8 0 91.84 72.36 15.00 o 4 8 0 68.01 65.36 10.25 o 6 8 0 34.14 29.44 5.92 o 8 8 0 142.81 128.83 27.11 o -19 1 1 37.91 28.27 6.10 o -17 1 1 0.02 3.03 2.17 o -15 1 1 1456.82 1422.82 29.53 o -13 1 1 87.01 86.66 3.49 o -11 1 1 1650.84 1743.08 19.46 o -9 1 1 2632.14 2754.56 25.38 o -7 1 1 1314.58 1344.19 10.65 o -5 1 1 2694.51 2458.17 22.63 o -3 1 1 111.39 98.31 1.58 o -1 1 1 6972.00 6656.39 57.41 o 1 1 1 8039.73 7617.09 53.50 o 3 1 1 283.62 217.99 2.18 o 5 1 1 135.65 135.51 2.03 o 7 1 1 21.76 18.92 1.95 o 9 1 1 180.16 190.86 3.62 o 11 1 1 513.57 581.84 8.37 o 13 1 1 318.17 320.44 5.53 o 15 1 1 304.94 268.83 5.63 o 17 1 1 1011.59 987.24 29.20 o 19 1 1 67.57 50.21 14.31 o -20 2 1 3.06 6.05 4.44 o -18 2 1 538.02 509.78 21.40 o -16 2 1 63.08 41.82 6.49 o -14 2 1 78.50 62.14 4.22 o -12 2 1 3.87 1.85 1.44 o -10 2 1 240.93 322.77 4.99 o -8 2 1 45.84 46.57 1.68 o -6 2 1 943.27 1012.08 7.25 o -4 2 1 4702.91 4411.37 29.92 o -2 2 1 1316.56 1170.75 10.53 o 2 2 1 22786.35 24687.97 284.58 o 4 2 1 1595.63 1478.35 9.94 o 6 2 1 1239.66 1370.04 12.58 o 8 2 1 4013.76 4289.79 31.16 o 10 2 1 261.95 281.52 4.53 o 12 2 1 572.06 615.38 8.13 o 14 2 1 172.09 169.32 4.26 o 16 2 1 8.01 16.41 4.22 o 18 2 1 116.01 103.19 25.54 o -19 3 1 415.69 411.22 17.82 o -17 3 1 1614.35 1724.81 65.21 o -15 3 1 262.04 259.18 9.45 o -13 3 1 2.54 11.27 1.90 o -11 3 1 140.57 167.77 4.20 o -9 3 1 282.15 305.87 5.35 o -7 3 1 676.44 723.25 7.66 o -5 3 1 688.22 654.84 10.98 o -3 3 1 947.03 896.17 15.38 o -1 3 1 79.42 79.59 2.56 o 1 3 1 8043.96 7745.19 52.91 o 3 3 1 1420.35 1517.82 21.69 o 5 3 1 280.33 298.72 5.95 o 7 3 1 1680.96 1846.86 33.77 o 9 3 1 195.86 186.76 3.68 o 11 3 1 5.78 2.91 1.42 o 13 3 1 327.18 339.39 6.35 o 15 3 1 0.04 5.09 2.83 o 17 3 1 424.01 391.79 22.61 o -18 4 1 345.99 393.91 13.87 o -16 4 1 439.85 399.68 17.34 o -14 4 1 4.40 7.19 4.61 o -12 4 1 364.75 330.97 12.22 o -10 4 1 151.52 147.10 4.57 o -8 4 1 444.91 453.84 9.60 o -6 4 1 532.81 586.21 8.02 o -4 4 1 536.63 567.27 9.99 o -2 4 1 25.78 17.66 2.53 o 0 4 1 422.56 412.53 7.62 o 2 4 1 1123.32 1193.25 12.21 o 4 4 1 2545.14 2535.38 40.40 o 6 4 1 6.15 5.17 2.35 o 8 4 1 96.20 99.35 5.18 o 10 4 1 40.30 38.23 5.07 o 12 4 1 27.39 42.05 7.43 o 14 4 1 578.46 533.43 19.09 o 16 4 1 471.30 446.56 20.14 o -17 5 1 21.88 15.85 6.15 o -15 5 1 927.97 880.78 29.71 o -13 5 1 0.08 6.46 5.51 o -11 5 1 397.56 396.77 9.15 o -9 5 1 2370.41 2455.54 55.60 o -7 5 1 308.79 314.60 6.37 o -5 5 1 48.10 65.06 3.41 o -3 5 1 752.91 700.25 11.98 o -1 5 1 228.74 234.71 6.28 o 1 5 1 14.31 24.65 3.54 o 3 5 1 124.97 107.89 4.32 o 5 5 1 52.12 48.25 6.65 o 7 5 1 1300.04 1275.63 23.75 o 9 5 1 228.06 227.08 12.77 o 11 5 1 832.68 806.40 15.86 o 13 5 1 40.04 32.99 5.52 o 15 5 1 33.73 34.73 9.89 o -14 6 1 207.91 190.42 20.82 o -12 6 1 240.90 242.96 11.58 o -10 6 1 74.77 82.45 12.55 o -8 6 1 165.28 158.83 9.74 o -6 6 1 787.89 808.67 16.01 o -4 6 1 31.01 26.78 4.22 o -2 6 1 1736.88 1756.02 34.13 o 0 6 1 376.64 371.09 9.41 o 2 6 1 232.24 240.24 6.41 o 4 6 1 202.94 214.28 6.09 o 6 6 1 71.03 71.27 8.74 o 8 6 1 3.18 4.80 3.55 o 10 6 1 245.25 247.64 10.41 o 12 6 1 33.89 23.07 6.46 o 14 6 1 1.38 1.35 7.55 o -11 7 1 111.84 113.47 19.46 o -9 7 1 37.57 46.90 8.24 o -7 7 1 0.21 5.24 3.14 o -5 7 1 130.68 132.93 19.82 o -3 7 1 597.36 621.17 17.95 o -1 7 1 4.10 5.17 3.74 o 1 7 1 88.79 73.52 6.51 o 3 7 1 179.50 188.40 8.01 o 5 7 1 1080.86 1189.40 34.60 o 7 7 1 75.19 82.53 12.33 o 9 7 1 144.46 158.34 32.40 o 11 7 1 27.48 27.14 7.03 o -8 8 1 48.59 47.77 8.32 o -6 8 1 3.08 9.65 5.44 o -4 8 1 232.47 238.01 12.37 o -2 8 1 1.06 4.17 3.96 o 0 8 1 50.00 52.92 9.05 o 2 8 1 630.75 606.99 21.57 o 4 8 1 21.24 12.53 4.09 o 6 8 1 1241.98 1316.87 31.76 o -20 0 2 146.96 169.29 15.30 o -18 0 2 700.71 644.24 22.55 o -16 0 2 570.70 553.68 17.16 o -14 0 2 414.31 445.31 12.27 o -12 0 2 580.45 677.78 13.74 o -10 0 2 2233.86 2178.01 23.76 o -8 0 2 2382.41 2283.45 30.97 o -6 0 2 1202.90 1077.73 8.82 o -4 0 2 27.51 22.40 2.37 o -2 0 2 4475.54 4447.71 35.37 o 0 0 2 7693.07 7260.52 180.43 o 2 0 2 60.99 79.48 1.26 o 4 0 2 59.50 35.64 1.79 o 6 0 2 2871.90 3196.84 33.29 o 8 0 2 9972.10 11038.75 138.10 o 10 0 2 1395.24 1581.32 36.44 o 12 0 2 122.25 127.44 8.21 o 14 0 2 588.79 615.04 24.62 o 16 0 2 3825.38 3978.34 156.34 o 18 0 2 76.52 113.29 10.40 o -19 1 2 25.27 20.65 5.80 o -17 1 2 3499.50 3669.74 58.79 o -15 1 2 264.85 194.92 4.51 o -13 1 2 12.77 11.07 2.16 o -11 1 2 559.04 618.83 8.58 o -9 1 2 895.96 942.14 11.68 o -7 1 2 6.58 5.82 0.82 o -5 1 2 5556.95 5063.78 33.00 o -3 1 2 9322.48 8444.65 86.53 o -1 1 2 6976.83 6713.47 56.72 o 3 1 2 21.62 45.18 1.33 o 5 1 2 7476.15 7217.77 39.80 o 7 1 2 0.00 5.49 1.00 o 9 1 2 1602.82 1697.15 17.76 o 11 1 2 53.90 54.70 2.83 o 13 1 2 7.86 8.19 1.68 o 15 1 2 303.58 334.30 10.73 o 17 1 2 220.74 184.51 8.18 o 19 1 2 20.85 11.54 5.45 o -20 2 2 247.27 208.56 14.34 o -18 2 2 4.68 1.99 2.41 o -16 2 2 24.30 26.96 4.89 o -14 2 2 1991.30 2047.68 32.42 o -12 2 2 2.50 4.31 1.10 o -10 2 2 693.48 699.52 8.44 o -8 2 2 1072.73 1137.19 9.44 o -6 2 2 2189.42 2046.06 21.51 o -4 2 2 16.16 34.23 1.63 o -2 2 2 2141.10 2007.40 15.77 o 4 2 2 276.26 223.97 2.98 o 6 2 2 1796.77 1567.96 12.71 o 8 2 2 111.22 125.59 2.90 o 10 2 2 345.39 400.09 5.76 o 12 2 2 945.68 998.50 15.30 o 14 2 2 0.54 0.07 1.42 o 16 2 2 200.19 243.23 7.27 o 18 2 2 29.10 33.93 8.29 o -19 3 2 12.99 12.07 5.50 o -17 3 2 1443.87 1440.09 40.91 o -15 3 2 2042.29 2049.36 34.91 o -13 3 2 1356.08 1304.73 21.97 o -11 3 2 1178.75 1225.52 15.67 o -9 3 2 3174.11 3295.08 42.22 o -7 3 2 7565.88 7822.34 66.82 o -5 3 2 196.25 179.51 2.59 o -3 3 2 1079.96 1069.15 7.85 o -1 3 2 0.41 2.46 1.26 o 1 3 2 5455.98 5047.37 28.00 o 3 3 2 73.05 68.28 2.62 o 5 3 2 1441.52 1474.87 27.22 o 7 3 2 248.01 246.38 5.18 o 9 3 2 198.75 180.95 3.10 o 11 3 2 3308.91 3251.80 54.27 o 13 3 2 330.97 312.73 6.33 o 15 3 2 0.93 1.64 2.39 o 17 3 2 9.69 11.16 6.84 o -18 4 2 764.67 824.50 25.34 o -16 4 2 956.51 1129.40 38.03 o -14 4 2 1960.00 1955.70 41.67 o -12 4 2 20.78 20.45 3.86 o -10 4 2 40.09 47.03 2.20 o -8 4 2 819.10 880.47 13.36 o -6 4 2 3357.04 3538.97 39.63 o -4 4 2 643.81 657.94 9.30 o -2 4 2 2333.51 2223.71 18.51 o 0 4 2 399.53 437.60 7.88 o 2 4 2 7626.98 7422.19 64.28 o 4 4 2 454.49 462.58 9.89 o 6 4 2 17.96 12.05 3.57 o 8 4 2 14.90 29.10 3.92 o 10 4 2 656.79 636.34 16.73 o 12 4 2 599.33 630.38 14.42 o 14 4 2 0.73 6.44 4.01 o 16 4 2 352.33 397.87 20.10 o -17 5 2 624.25 619.70 27.55 o -15 5 2 167.39 143.29 10.26 o -13 5 2 73.22 74.13 11.12 o -11 5 2 348.67 342.19 15.66 o -9 5 2 1776.62 1855.89 36.11 o -7 5 2 37.63 36.84 3.48 o -5 5 2 226.36 255.68 5.26 o -3 5 2 745.78 751.64 12.73 o -1 5 2 8.95 9.83 2.64 o 1 5 2 236.07 222.21 5.30 o 3 5 2 247.32 212.43 3.73 o 5 5 2 1287.28 1276.53 21.85 o 7 5 2 150.82 163.57 7.93 o 9 5 2 321.38 319.43 9.13 o 11 5 2 1206.76 1174.92 31.13 o 13 5 2 133.34 124.43 8.69 o 15 5 2 9.71 15.41 4.16 o -14 6 2 71.51 60.77 12.28 o -12 6 2 114.09 107.21 22.18 o -10 6 2 377.12 362.67 13.17 o -8 6 2 2.61 4.45 4.21 o -6 6 2 1427.02 1498.53 37.72 o -4 6 2 264.44 264.64 6.50 o -2 6 2 152.83 159.57 5.32 o 0 6 2 45.59 41.31 5.79 o 2 6 2 9.58 11.25 2.13 o 4 6 2 974.58 943.80 21.12 o 6 6 2 4.75 6.85 3.84 o 8 6 2 160.53 179.88 11.64 o 10 6 2 7.40 7.12 3.07 o 12 6 2 6.55 8.67 4.21 o -11 7 2 107.57 104.93 19.63 o -9 7 2 0.15 5.39 5.70 o -7 7 2 407.12 390.90 12.93 o -5 7 2 35.15 40.80 6.57 o -3 7 2 1363.65 1404.99 35.90 o -1 7 2 748.50 755.46 20.38 o 1 7 2 37.37 36.67 7.47 o 3 7 2 91.66 95.41 13.37 o 5 7 2 930.81 959.95 34.02 o 7 7 2 28.95 32.02 6.76 o 9 7 2 616.68 671.33 21.59 o 11 7 2 188.69 175.84 12.51 o -8 8 2 2.44 5.77 3.21 o -6 8 2 18.06 14.79 5.20 o -4 8 2 116.20 86.56 14.28 o -2 8 2 374.84 354.99 14.13 o 0 8 2 231.35 207.99 16.11 o 2 8 2 21.81 16.97 5.84 o 4 8 2 197.81 207.56 10.82 o 6 8 2 587.08 570.37 14.69 o -21 1 3 27.97 25.83 7.05 o -19 1 3 3.84 4.97 2.18 o -17 1 3 324.39 320.55 10.26 o -15 1 3 548.69 578.23 13.20 o -13 1 3 1185.96 1153.15 18.00 o -11 1 3 220.85 225.79 4.92 o -9 1 3 838.63 782.89 6.98 o -7 1 3 1972.04 1865.00 20.96 o -5 1 3 7.34 4.20 1.47 o -3 1 3 635.46 658.41 5.92 o -1 1 3 4914.29 4438.46 34.85 o 1 1 3 18888.70 20319.93 555.79 o 3 1 3 63.19 60.50 1.15 o 5 1 3 497.20 500.23 3.68 o 7 1 3 63.53 62.32 1.73 o 9 1 3 3414.05 3604.89 43.21 o 11 1 3 87.93 104.65 6.94 o 13 1 3 1486.86 1490.65 33.46 o 15 1 3 66.63 54.34 8.15 o 17 1 3 15.87 7.87 3.16 o -20 2 3 261.85 322.92 16.47 o -18 2 3 93.10 67.80 11.36 o -16 2 3 3078.14 3227.77 54.22 o -14 2 3 39.55 28.96 2.58 o -12 2 3 5.05 8.84 1.87 o -10 2 3 1841.77 1777.96 25.77 o -8 2 3 2059.43 2239.01 31.73 o -6 2 3 2386.70 2403.34 26.09 o -4 2 3 2585.16 2391.29 18.05 o -2 2 3 579.38 516.28 5.27 o 0 2 3 25817.88 29740.50 371.51 o 2 2 3 2116.23 2026.68 13.69 o 4 2 3 2067.80 2044.24 26.65 o 6 2 3 781.85 842.74 7.06 o 8 2 3 427.27 398.32 4.81 o 10 2 3 315.70 356.09 4.99 o 12 2 3 55.31 43.42 4.99 o 14 2 3 125.66 124.81 6.83 o 16 2 3 1618.93 1495.85 48.31 o 18 2 3 0.01 10.76 5.90 o -19 3 3 14.43 12.17 5.73 o -17 3 3 1138.09 1172.77 34.60 o -15 3 3 397.06 293.51 8.96 o -13 3 3 0.13 1.21 4.09 o -11 3 3 34.28 37.43 2.36 o -9 3 3 946.81 1013.51 12.85 o -7 3 3 11.80 28.33 4.44 o -5 3 3 373.26 385.78 4.66 o -3 3 3 316.41 269.89 5.00 o -1 3 3 1.48 1.61 1.50 o 1 3 3 618.06 605.13 9.87 o 3 3 3 34.93 26.25 3.04 o 5 3 3 337.64 287.48 5.84 o 7 3 3 611.15 568.09 11.61 o 9 3 3 936.76 1046.32 13.10 o 11 3 3 215.68 194.74 3.98 o 13 3 3 982.74 854.54 16.74 o 15 3 3 21.82 25.81 6.61 o 17 3 3 675.70 769.82 30.24 o -18 4 3 3.51 6.03 6.70 o -16 4 3 167.84 159.83 9.16 o -14 4 3 1123.44 1165.11 28.73 o -12 4 3 560.84 537.92 12.58 o -10 4 3 969.26 1050.14 13.98 o -8 4 3 79.50 82.50 2.32 o -6 4 3 2692.83 2759.63 32.68 o -4 4 3 180.61 194.65 4.61 o -2 4 3 970.38 1022.58 15.26 o 0 4 3 11470.74 11891.62 168.48 o 2 4 3 12713.41 12837.81 149.45 o 4 4 3 197.36 181.34 6.48 o 6 4 3 1464.58 1389.67 25.60 o 8 4 3 180.61 178.99 7.73 o 10 4 3 59.05 60.32 8.84 o 12 4 3 230.39 201.77 6.93 o 14 4 3 4.32 4.76 5.29 o 16 4 3 38.15 48.08 14.78 o -17 5 3 523.41 541.57 18.21 o -15 5 3 7.97 7.93 3.37 o -13 5 3 2.55 3.51 5.73 o -11 5 3 7.60 8.37 2.95 o -9 5 3 249.48 230.03 5.83 o -7 5 3 2530.44 2635.65 32.89 o -5 5 3 65.22 80.40 3.67 o -3 5 3 50.43 66.10 4.36 o -1 5 3 987.60 1064.78 17.20 o 1 5 3 2215.16 2297.44 36.12 o 3 5 3 1635.92 1683.77 23.09 o 5 5 3 227.33 260.22 8.03 o 7 5 3 2238.02 2425.68 54.19 o 9 5 3 800.86 779.81 15.42 o 11 5 3 216.05 198.78 10.87 o 13 5 3 107.12 133.68 13.64 o 15 5 3 73.14 77.88 15.23 o -14 6 3 747.13 762.17 42.79 o -12 6 3 762.77 763.10 26.99 o -10 6 3 166.73 186.78 24.48 o -8 6 3 107.08 110.99 14.00 o -6 6 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