#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018353.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_2018353_Fobs loop_ _publ_author_name 'Khan, Saeed I.' 'Knobler, Carolyn B.' 'Maverick, Emily F.' _publ_section_title ; Benz[cd]indol-2(1H)-one at 298 and 100K ; _journal_coeditor_code QS3004 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o1 _journal_page_last o6 _journal_volume 68 _journal_year 2012 _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 92.600 _cell_angle_gamma 90.000 _cell_length_a 9.0551 _cell_length_b 6.7287 _cell_length_c 13.1196 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file qs3004Ic100Ksup4.hkl _[local]_cod_data_source_block Ic100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' mav110s in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.24 _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 2 0 0 153.65 113.74 15.22 o 4 0 0 350.39 348.63 21.48 o 6 0 0 446.79 521.44 34.81 o 8 0 0 63.10 67.74 4.60 o 10 0 0 31.03 38.71 7.18 o 12 0 0 22.65 36.10 7.61 o 1 1 0 1990.40 1999.49 242.49 o 2 1 0 1207.85 1000.24 61.33 o 3 1 0 86.05 80.81 4.23 o 4 1 0 861.92 875.00 45.05 o 5 1 0 435.60 473.00 20.46 o 6 1 0 7.06 7.45 0.52 o 7 1 0 45.05 47.23 2.19 o 8 1 0 25.02 29.97 2.00 o 9 1 0 140.69 138.76 11.30 o 10 1 0 27.28 33.48 3.43 o 11 1 0 7.01 8.03 2.60 o 0 2 0 1417.35 1104.76 59.57 o 1 2 0 424.38 349.24 27.35 o 2 2 0 311.15 269.80 16.87 o 3 2 0 247.41 230.67 12.64 o 4 2 0 217.01 224.78 11.21 o 5 2 0 593.60 604.12 25.35 o 6 2 0 212.74 242.61 15.36 o 7 2 0 52.55 54.60 3.13 o 8 2 0 241.41 239.45 12.47 o 9 2 0 25.18 26.06 1.89 o 10 2 0 237.59 253.47 14.50 o 11 2 0 6.47 10.76 1.85 o 1 3 0 6.00 7.25 0.51 o 2 3 0 15.81 22.21 1.63 o 3 3 0 77.89 91.02 4.75 o 4 3 0 130.91 132.32 8.48 o 5 3 0 4.40 7.34 0.65 o 6 3 0 346.56 308.49 20.18 o 7 3 0 1.53 0.76 0.55 o 8 3 0 8.63 7.92 1.01 o 9 3 0 3.75 4.11 0.85 o 10 3 0 64.17 67.40 4.17 o 11 3 0 10.36 8.65 1.43 o 0 4 0 52.30 51.10 3.36 o 1 4 0 92.61 93.81 4.25 o 2 4 0 11.68 16.06 1.20 o 3 4 0 214.12 200.77 9.74 o 4 4 0 14.30 11.51 1.50 o 5 4 0 46.16 41.70 3.14 o 6 4 0 13.99 14.41 1.59 o 7 4 0 116.68 109.68 5.26 o 8 4 0 50.06 48.48 2.93 o 9 4 0 23.35 19.19 1.72 o 10 4 0 7.41 6.89 1.13 o 1 5 0 66.26 65.94 3.91 o 2 5 0 132.27 152.26 7.84 o 3 5 0 104.39 101.55 5.14 o 4 5 0 88.79 81.32 4.44 o 5 5 0 28.07 24.87 2.22 o 6 5 0 0.32 0.29 0.44 o 7 5 0 7.16 6.16 0.80 o 8 5 0 6.75 4.17 0.87 o 9 5 0 0.33 0.61 0.75 o 10 5 0 0.42 1.23 0.80 o 0 6 0 84.13 79.39 5.68 o 1 6 0 6.79 7.61 0.88 o 2 6 0 0.16 -0.54 0.54 o 3 6 0 99.56 113.73 6.60 o 4 6 0 0.91 1.76 0.86 o 5 6 0 3.22 4.09 0.69 o 6 6 0 2.10 1.89 0.55 o 7 6 0 38.09 30.28 2.31 o 8 6 0 78.20 83.93 9.73 o 1 7 0 16.91 23.20 1.89 o 2 7 0 55.07 55.20 3.38 o 3 7 0 36.59 37.45 2.17 o 4 7 0 9.05 8.93 1.48 o 5 7 0 0.38 0.59 0.54 o 6 7 0 81.42 74.51 4.27 o 7 7 0 87.28 101.96 6.89 o 0 8 0 2.41 2.90 1.15 o 1 8 0 5.55 5.83 0.96 o 2 8 0 26.01 27.12 2.02 o 3 8 0 32.47 40.46 3.85 o 4 8 0 33.70 37.00 3.28 o 5 8 0 0.00 0.21 0.63 o -11 0 1 26.42 25.88 6.09 o -9 0 1 44.97 49.19 5.60 o -7 0 1 265.87 248.97 18.52 o -5 0 1 0.82 1.38 0.49 o -3 0 1 237.87 204.00 11.37 o 3 0 1 222.06 197.50 14.47 o 5 0 1 30.00 30.12 1.84 o 7 0 1 393.09 410.36 31.97 o 9 0 1 775.75 677.88 89.82 o 11 0 1 67.67 91.78 14.57 o -12 1 1 32.40 39.73 5.51 o -11 1 1 237.43 206.82 20.60 o -10 1 1 13.73 14.35 2.42 o -9 1 1 114.18 121.98 8.07 o -8 1 1 44.49 55.92 3.22 o -7 1 1 68.94 74.21 3.44 o -6 1 1 75.14 102.94 4.58 o -5 1 1 16.42 22.78 1.25 o -4 1 1 233.94 238.97 10.38 o -3 1 1 423.33 383.05 18.74 o -2 1 1 252.12 260.26 14.21 o -1 1 1 86.41 76.79 12.18 o 1 1 1 5.33 3.50 0.27 o 2 1 1 141.83 101.70 5.19 o 3 1 1 12.45 13.79 1.07 o 4 1 1 468.35 422.28 20.08 o 5 1 1 255.91 266.24 11.60 o 6 1 1 2.40 3.40 0.39 o 7 1 1 13.52 12.84 1.63 o 8 1 1 5.57 4.80 0.77 o 9 1 1 61.17 65.91 5.18 o 10 1 1 250.54 287.07 21.43 o 11 1 1 3.59 5.88 2.66 o -11 2 1 3.35 4.76 1.18 o -10 2 1 29.85 27.61 3.39 o -9 2 1 21.23 17.94 1.48 o -8 2 1 5.85 7.06 0.97 o -7 2 1 14.11 17.74 1.29 o -6 2 1 63.57 61.73 4.11 o -5 2 1 47.89 52.47 2.80 o -4 2 1 20.23 21.30 1.35 o -3 2 1 2.21 2.33 0.44 o -2 2 1 575.52 534.80 23.75 o -1 2 1 57.88 66.03 3.11 o 0 2 1 105.31 100.64 4.42 o 1 2 1 1182.33 999.41 47.94 o 2 2 1 10.49 19.97 1.09 o 3 2 1 439.83 418.43 19.85 o 4 2 1 185.38 221.12 11.40 o 5 2 1 248.61 196.95 9.94 o 6 2 1 17.17 23.66 1.34 o 7 2 1 107.88 109.32 6.35 o 8 2 1 68.01 67.25 4.32 o 9 2 1 113.01 117.68 6.37 o 10 2 1 64.49 74.33 4.75 o 11 2 1 17.29 18.91 2.46 o -11 3 1 27.38 29.32 2.73 o -10 3 1 19.79 17.96 1.61 o -9 3 1 5.79 4.76 0.88 o -8 3 1 11.61 11.75 1.17 o -7 3 1 48.26 49.83 4.57 o -6 3 1 2.61 2.04 0.47 o -5 3 1 42.83 38.54 1.96 o -4 3 1 33.45 30.36 1.56 o -3 3 1 99.64 110.11 5.03 o -2 3 1 114.62 120.24 5.59 o -1 3 1 392.19 354.79 13.17 o 0 3 1 1402.35 1175.88 48.03 o 1 3 1 15.81 18.31 0.98 o 2 3 1 80.30 61.45 3.49 o 3 3 1 462.27 418.63 21.75 o 4 3 1 51.45 51.30 3.37 o 5 3 1 38.13 35.85 2.52 o 6 3 1 1.58 1.86 0.47 o 7 3 1 25.57 31.03 1.76 o 8 3 1 53.52 54.07 4.17 o 9 3 1 44.83 44.68 2.81 o 10 3 1 4.60 3.79 0.88 o 11 3 1 48.68 51.22 13.92 o -10 4 1 12.52 10.81 1.31 o -9 4 1 75.12 74.48 4.30 o -8 4 1 5.19 4.40 0.83 o -7 4 1 0.65 1.64 0.69 o -6 4 1 248.10 251.55 12.37 o -5 4 1 405.07 277.70 20.98 o -4 4 1 231.29 214.88 11.45 o -3 4 1 18.15 20.32 1.15 o -2 4 1 442.51 312.40 17.41 o -1 4 1 365.38 351.79 14.85 o 0 4 1 98.95 116.59 4.61 o 1 4 1 272.77 272.97 10.51 o 2 4 1 33.98 28.98 1.40 o 3 4 1 621.29 522.08 27.32 o 4 4 1 13.79 14.58 1.17 o 5 4 1 118.42 107.11 5.41 o 6 4 1 0.84 0.30 0.42 o 7 4 1 1.93 1.78 0.55 o 8 4 1 6.43 6.31 0.93 o 9 4 1 85.34 98.84 5.61 o 10 4 1 0.03 -0.70 0.70 o -10 5 1 23.45 22.85 1.91 o -9 5 1 3.50 4.47 0.93 o -8 5 1 4.36 4.97 0.90 o -7 5 1 29.37 32.46 2.16 o -6 5 1 21.20 20.18 1.33 o -5 5 1 2.74 3.54 0.61 o -4 5 1 797.33 699.52 33.55 o -3 5 1 96.20 87.35 5.69 o -2 5 1 402.67 397.33 22.13 o -1 5 1 65.40 66.83 3.62 o 0 5 1 0.00 0.15 0.26 o 1 5 1 8.98 11.55 1.02 o 2 5 1 81.90 76.98 5.07 o 3 5 1 275.71 250.29 14.20 o 4 5 1 42.07 34.35 3.70 o 5 5 1 24.96 29.64 1.88 o 6 5 1 10.27 9.92 1.19 o 7 5 1 53.77 50.79 2.92 o 8 5 1 63.39 72.55 5.32 o 9 5 1 17.39 19.34 1.67 o -8 6 1 1.13 -0.28 0.63 o -7 6 1 106.33 116.35 6.40 o -6 6 1 29.46 25.32 1.58 o -5 6 1 0.01 -0.05 0.41 o -4 6 1 138.68 127.31 5.95 o -3 6 1 101.23 79.42 6.74 o -2 6 1 19.22 19.20 1.21 o -1 6 1 8.48 8.39 0.99 o 0 6 1 181.23 176.06 8.32 o 1 6 1 65.16 70.27 5.40 o 2 6 1 418.97 397.27 19.34 o 3 6 1 99.76 94.71 4.49 o 4 6 1 172.76 158.56 8.29 o 5 6 1 1.54 2.18 0.54 o 6 6 1 156.95 150.21 8.06 o 7 6 1 51.67 51.29 3.81 o 8 6 1 25.48 28.31 2.55 o -7 7 1 3.45 3.03 0.85 o -6 7 1 2.99 2.85 0.72 o -5 7 1 66.41 76.18 4.43 o -4 7 1 15.95 17.91 1.22 o -3 7 1 5.02 6.91 1.33 o -2 7 1 34.09 35.61 2.23 o -1 7 1 85.95 84.73 4.67 o 0 7 1 4.50 4.20 1.02 o 1 7 1 18.06 20.03 1.59 o 2 7 1 267.36 256.66 18.65 o 3 7 1 27.74 30.89 1.95 o 4 7 1 51.93 45.32 2.58 o 5 7 1 3.73 3.48 0.73 o 6 7 1 121.46 113.60 5.92 o 7 7 1 30.58 27.65 2.15 o -5 8 1 17.19 24.64 2.38 o -4 8 1 27.96 26.32 1.98 o -3 8 1 38.48 39.29 2.54 o -2 8 1 44.43 52.31 3.39 o -1 8 1 41.25 47.08 3.48 o 0 8 1 10.34 12.75 2.46 o 1 8 1 0.44 0.32 0.69 o 2 8 1 44.65 41.98 2.64 o 3 8 1 0.10 0.39 0.60 o 4 8 1 3.56 4.14 0.89 o 5 8 1 3.60 5.20 0.82 o -12 0 2 28.09 30.88 6.52 o -10 0 2 32.27 42.19 7.61 o -8 0 2 0.25 0.07 0.59 o -6 0 2 1711.36 1563.95 106.74 o -4 0 2 790.00 862.77 54.84 o -2 0 2 6939.69 7564.31 666.90 o 2 0 2 1575.68 1293.42 78.86 o 4 0 2 34.58 30.03 1.67 o 6 0 2 497.50 578.59 44.83 o 8 0 2 109.94 102.05 18.27 o 10 0 2 85.02 118.53 17.62 o -11 1 2 46.05 57.88 15.33 o -10 1 2 282.52 276.69 16.07 o -9 1 2 26.28 26.94 2.83 o -8 1 2 179.92 159.03 7.46 o -7 1 2 0.00 0.27 0.35 o -6 1 2 10.64 15.82 0.85 o -5 1 2 297.74 358.33 18.18 o -4 1 2 86.11 100.50 4.42 o -3 1 2 66.53 89.38 3.87 o -2 1 2 17486.92 19452.91 999.63 o -1 1 2 7048.62 8618.80 526.54 o 0 1 2 6.83 17.11 2.50 o 1 1 2 318.11 222.68 14.54 o 2 1 2 60.56 33.97 2.36 o 3 1 2 1174.70 1114.99 68.44 o 4 1 2 1023.76 977.16 43.36 o 5 1 2 89.27 83.20 3.54 o 6 1 2 55.06 55.56 3.42 o 7 1 2 0.05 0.85 0.54 o 8 1 2 118.69 122.30 6.45 o 9 1 2 3.71 4.96 1.09 o 10 1 2 47.43 49.75 5.55 o 11 1 2 6.90 10.07 3.70 o -11 2 2 192.73 207.68 18.24 o -10 2 2 15.59 16.55 1.69 o -9 2 2 13.37 13.07 1.26 o -8 2 2 10.97 14.70 1.27 o -7 2 2 71.84 70.55 3.97 o -6 2 2 20.26 27.65 2.42 o -5 2 2 164.28 189.53 7.22 o -4 2 2 438.66 433.28 17.26 o -3 2 2 1.66 2.15 0.32 o -2 2 2 749.10 704.23 26.43 o -1 2 2 21.12 31.04 1.65 o 0 2 2 0.16 1.90 0.22 o 1 2 2 468.94 398.73 17.64 o 2 2 2 14.37 13.85 0.77 o 3 2 2 116.27 108.90 4.99 o 4 2 2 140.07 119.85 7.54 o 5 2 2 28.15 40.36 2.04 o 6 2 2 9.40 9.20 0.75 o 7 2 2 76.83 82.71 4.02 o 8 2 2 171.53 169.29 9.02 o 9 2 2 13.31 16.10 2.31 o 10 2 2 2.90 2.24 1.01 o 11 2 2 0.17 -0.93 1.04 o -11 3 2 47.73 45.37 3.30 o -10 3 2 60.18 53.59 3.71 o -9 3 2 0.77 0.22 0.66 o -8 3 2 97.33 94.92 5.28 o -7 3 2 336.91 292.90 16.22 o -6 3 2 1.82 1.72 0.47 o -5 3 2 118.05 117.83 6.21 o -4 3 2 352.54 295.04 17.25 o -3 3 2 8.48 8.73 0.55 o -2 3 2 158.53 155.32 5.86 o -1 3 2 517.29 491.22 23.50 o 0 3 2 258.68 254.18 10.54 o 1 3 2 628.95 575.87 24.16 o 2 3 2 8.65 12.95 1.25 o 3 3 2 31.33 28.01 2.10 o 4 3 2 335.37 281.62 12.83 o 5 3 2 377.45 248.25 14.98 o 6 3 2 82.83 86.34 4.38 o 7 3 2 0.55 0.78 0.50 o 8 3 2 69.73 61.56 3.55 o 9 3 2 0.54 -0.39 0.58 o 10 3 2 42.29 42.26 3.18 o 11 3 2 22.19 21.40 2.89 o -10 4 2 5.15 4.78 1.01 o -9 4 2 1.44 1.62 0.77 o -8 4 2 40.84 41.65 2.62 o -7 4 2 7.15 10.41 1.07 o -6 4 2 3.56 2.72 0.58 o -5 4 2 0.70 0.89 0.39 o -4 4 2 61.77 52.12 3.17 o -3 4 2 8.44 10.40 0.90 o -2 4 2 33.04 37.81 1.79 o -1 4 2 178.60 176.51 7.06 o 0 4 2 238.76 250.27 9.55 o 1 4 2 97.76 115.51 5.28 o 2 4 2 225.82 209.30 12.46 o 3 4 2 9.72 12.65 0.99 o 4 4 2 37.56 35.07 1.94 o 5 4 2 20.96 17.72 1.85 o 6 4 2 58.26 52.18 2.66 o 7 4 2 4.51 5.50 0.74 o 8 4 2 18.25 21.78 1.63 o 9 4 2 13.68 11.70 1.27 o 10 4 2 41.54 44.20 2.92 o -10 5 2 0.78 0.43 1.52 o -9 5 2 0.44 -0.61 0.67 o -8 5 2 7.67 5.62 1.16 o -7 5 2 5.04 6.60 0.96 o -6 5 2 18.57 21.01 2.12 o -5 5 2 12.06 13.62 1.00 o -4 5 2 140.75 115.29 9.53 o -3 5 2 59.12 53.14 5.12 o -2 5 2 22.49 28.25 1.54 o -1 5 2 0.66 0.33 0.27 o 0 5 2 25.56 29.61 1.52 o 1 5 2 32.06 34.15 2.40 o 2 5 2 176.51 173.61 10.32 o 3 5 2 82.06 72.72 4.04 o 4 5 2 6.47 8.47 0.99 o 5 5 2 338.47 240.96 11.69 o 6 5 2 23.00 25.14 2.01 o 7 5 2 155.73 158.47 9.13 o 8 5 2 15.20 16.75 1.47 o 9 5 2 3.73 3.22 0.89 o -8 6 2 17.00 20.52 2.68 o -7 6 2 11.60 11.60 1.24 o -6 6 2 6.67 6.76 0.83 o -5 6 2 20.93 20.43 1.33 o -4 6 2 9.02 9.70 1.10 o -3 6 2 13.41 13.93 0.99 o -2 6 2 3.43 3.37 0.76 o -1 6 2 138.30 128.84 6.85 o 0 6 2 17.68 18.77 1.82 o 1 6 2 152.48 136.29 9.43 o 2 6 2 202.71 194.08 9.03 o 3 6 2 16.75 17.12 1.28 o 4 6 2 21.44 24.02 1.48 o 5 6 2 27.69 30.57 1.79 o 6 6 2 213.57 195.26 9.02 o 7 6 2 110.31 118.74 8.55 o 8 6 2 16.95 17.18 1.94 o -7 7 2 17.67 18.58 1.62 o -6 7 2 48.47 45.78 2.88 o -5 7 2 44.12 40.86 2.56 o -4 7 2 0.40 1.32 0.57 o -3 7 2 9.89 11.08 2.61 o -2 7 2 16.01 16.07 1.31 o -1 7 2 3.79 4.24 0.81 o 0 7 2 16.28 17.66 1.47 o 1 7 2 136.52 131.54 9.15 o 2 7 2 4.62 4.82 1.13 o 3 7 2 20.52 18.63 1.28 o 4 7 2 12.91 14.47 1.12 o 5 7 2 0.81 1.07 0.57 o 6 7 2 0.79 0.57 0.60 o 7 7 2 10.73 11.64 1.57 o -5 8 2 9.59 8.97 1.33 o -4 8 2 145.00 156.87 10.90 o -3 8 2 20.80 20.17 2.26 o -2 8 2 1.53 1.27 0.73 o -1 8 2 0.87 1.46 0.78 o 0 8 2 3.27 3.64 0.87 o 1 8 2 2.00 3.31 0.89 o 2 8 2 14.93 20.44 2.13 o 3 8 2 13.96 13.68 2.85 o 4 8 2 11.07 13.96 2.37 o 5 8 2 37.73 41.90 3.71 o -11 0 3 69.59 62.85 10.44 o -9 0 3 0.62 0.92 0.78 o -7 0 3 0.01 0.08 0.58 o -5 0 3 96.37 106.75 6.63 o -3 0 3 220.99 272.22 15.14 o -1 0 3 3050.81 3950.73 238.02 o 1 0 3 434.32 391.25 23.70 o 3 0 3 85.80 84.49 4.14 o 5 0 3 12.42 15.04 0.95 o 7 0 3 516.26 481.25 38.12 o 9 0 3 194.59 172.24 24.36 o 11 0 3 4.81 2.61 3.70 o -11 1 3 19.57 19.98 1.97 o -10 1 3 23.47 25.23 2.11 o -9 1 3 74.52 72.02 4.16 o -8 1 3 58.33 71.91 3.27 o -7 1 3 36.36 48.49 2.92 o -6 1 3 0.64 0.62 0.30 o -5 1 3 75.98 81.50 3.34 o -4 1 3 101.66 121.23 4.82 o -3 1 3 898.32 906.54 34.65 o -2 1 3 5430.57 6541.52 397.36 o -1 1 3 7682.27 7790.85 444.16 o 0 1 3 52.07 39.62 2.25 o 1 1 3 41.98 44.35 1.93 o 2 1 3 317.59 284.15 11.79 o 3 1 3 290.20 313.84 15.67 o 4 1 3 92.61 83.93 4.21 o 5 1 3 351.69 320.99 15.45 o 6 1 3 25.74 25.06 1.39 o 7 1 3 244.79 240.17 12.43 o 8 1 3 443.52 516.86 42.95 o 9 1 3 26.98 26.62 2.51 o 10 1 3 28.20 33.39 9.35 o 11 1 3 5.15 3.89 2.38 o -11 2 3 17.61 17.70 2.57 o -10 2 3 29.04 33.85 2.65 o -9 2 3 0.01 0.72 0.67 o -8 2 3 97.16 107.96 5.80 o -7 2 3 4.57 6.65 0.82 o -6 2 3 96.48 104.87 4.43 o -5 2 3 0.29 0.58 0.24 o -4 2 3 1.26 0.98 0.23 o -3 2 3 81.00 96.12 3.43 o -2 2 3 7.36 10.71 0.80 o -1 2 3 74.35 79.17 3.39 o 0 2 3 226.17 228.91 10.42 o 1 2 3 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