#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212073.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_2212073_Fobs loop_ _publ_author_name 'Li, Jian' 'Liang, Zu-Pei' 'Sun, Xiao-Zheng' _publ_section_title ; 2-(1-Naphthyl)isoindoline-1,3-dione ; _journal_coeditor_code BV2044 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1003 _journal_page_last o1004 _journal_volume 63 _journal_year 2007 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0290 _cell_length_b 8.7095 _cell_length_c 29.0428 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file bv2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61111B in Pna 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.26 _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' 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 5075.29 4608.86 102.23 o 4 0 0 29278.63 29125.38 372.50 o 6 0 0 7126.65 6580.54 113.51 o 8 0 0 1915.77 1792.67 58.27 o 10 0 0 519.84 558.74 43.48 o 12 0 0 1509.24 1577.28 99.15 o 14 0 0 55.37 -1.45 64.74 o 16 0 0 0.04 -84.84 75.52 o 18 0 0 5.35 70.72 68.27 o 1 1 0 497.40 605.05 19.74 o 2 1 0 12.90 34.29 10.55 o 3 1 0 30114.91 30989.93 322.36 o 4 1 0 34389.94 35940.69 375.86 o 5 1 0 697.10 811.17 32.50 o 6 1 0 37.03 28.00 13.16 o 7 1 0 357.16 431.35 45.75 o 8 1 0 4508.86 4541.05 81.39 o 9 1 0 4362.09 4458.54 83.82 o 10 1 0 36.42 24.62 18.04 o 11 1 0 204.25 265.04 30.96 o 12 1 0 26.22 12.76 26.80 o 13 1 0 769.74 834.30 50.13 o 14 1 0 21.64 21.93 33.76 o 15 1 0 0.54 -1.91 29.40 o 16 1 0 84.19 71.75 47.89 o 17 1 0 4.58 -30.35 53.62 o 18 1 0 91.07 140.46 46.74 o 0 2 0 197.35 136.23 46.13 o 1 2 0 2682.84 2366.74 28.96 o 2 2 0 40446.04 42777.30 538.97 o 3 2 0 2152.47 2546.10 36.47 o 4 2 0 4235.68 4295.56 63.78 o 5 2 0 2506.86 2875.03 52.67 o 6 2 0 653.72 606.78 26.94 o 7 2 0 287.28 283.84 25.69 o 8 2 0 1424.61 1418.00 43.08 o 9 2 0 1364.85 1408.87 46.20 o 10 2 0 1720.47 1644.66 52.38 o 11 2 0 19.38 7.74 26.12 o 12 2 0 140.31 196.31 32.05 o 13 2 0 138.40 87.75 31.00 o 14 2 0 933.38 939.75 58.89 o 15 2 0 145.49 70.23 57.44 o 16 2 0 306.04 320.10 48.77 o 17 2 0 3.70 -8.48 75.07 o 18 2 0 13.42 20.38 34.76 o 1 3 0 7.75 5.92 7.76 o 2 3 0 0.20 8.14 11.14 o 3 3 0 842.75 825.47 18.50 o 4 3 0 19.66 3.20 8.61 o 5 3 0 3404.14 3439.24 51.65 o 6 3 0 82.89 30.40 13.50 o 7 3 0 290.59 336.17 22.41 o 8 3 0 853.56 790.06 27.68 o 9 3 0 36.94 30.25 22.18 o 10 3 0 346.60 331.09 44.34 o 11 3 0 1360.81 1274.94 43.19 o 12 3 0 0.55 29.14 30.15 o 13 3 0 971.47 916.34 51.04 o 14 3 0 69.80 34.30 35.72 o 15 3 0 413.94 503.89 49.88 o 16 3 0 28.91 -18.76 40.62 o 17 3 0 2.06 29.23 43.41 o 18 3 0 7.58 40.09 34.56 o 0 4 0 2465.12 2669.66 134.92 o 1 4 0 267.09 226.00 24.27 o 2 4 0 2038.28 2275.94 39.38 o 3 4 0 107.52 75.54 10.68 o 4 4 0 0.02 -14.62 9.74 o 5 4 0 4908.02 5295.63 63.36 o 6 4 0 22.70 37.50 13.79 o 7 4 0 1560.22 1723.33 39.74 o 8 4 0 1770.53 1945.72 43.95 o 9 4 0 2461.97 2530.22 63.64 o 10 4 0 52.80 46.19 24.26 o 11 4 0 122.37 114.86 26.40 o 12 4 0 503.88 533.21 46.08 o 13 4 0 239.62 273.04 41.91 o 14 4 0 309.18 331.08 89.31 o 15 4 0 8.25 8.62 38.44 o 16 4 0 0.45 -20.44 44.07 o 17 4 0 3.09 -17.51 46.97 o 1 5 0 52.72 38.35 13.79 o 2 5 0 243.20 219.45 19.06 o 3 5 0 1808.89 1909.09 50.45 o 4 5 0 602.58 604.26 25.95 o 5 5 0 108.01 109.37 18.73 o 6 5 0 45.90 33.20 17.51 o 7 5 0 8.55 -3.63 17.31 o 8 5 0 194.60 182.42 27.94 o 9 5 0 330.69 299.19 29.99 o 10 5 0 63.64 43.67 24.90 o 11 5 0 1078.61 1011.71 53.03 o 12 5 0 766.50 892.89 58.83 o 13 5 0 347.97 359.13 57.22 o 14 5 0 32.17 -2.50 66.69 o 15 5 0 0.14 -47.04 52.94 o 16 5 0 6.32 57.06 58.17 o 0 6 0 348.61 381.24 37.17 o 1 6 0 721.87 759.08 30.44 o 2 6 0 117.53 95.13 19.92 o 3 6 0 255.92 252.51 24.71 o 4 6 0 135.81 137.16 22.55 o 5 6 0 96.43 137.98 22.48 o 6 6 0 157.83 130.16 23.27 o 7 6 0 0.71 -6.66 21.29 o 8 6 0 1058.01 1005.14 45.14 o 9 6 0 46.86 35.37 26.03 o 10 6 0 566.68 558.71 40.40 o 11 6 0 248.20 320.92 43.05 o 12 6 0 78.01 73.06 34.04 o 13 6 0 351.51 421.20 65.78 o 14 6 0 108.43 124.73 61.04 o 15 6 0 93.97 123.21 63.24 o 1 7 0 191.63 206.52 25.77 o 2 7 0 201.21 194.04 25.56 o 3 7 0 91.82 68.66 22.44 o 4 7 0 66.90 33.59 22.27 o 5 7 0 89.27 35.38 35.12 o 6 7 0 0.26 49.09 24.42 o 7 7 0 43.43 48.87 25.32 o 8 7 0 307.88 326.30 37.88 o 9 7 0 20.61 53.58 40.51 o 10 7 0 109.22 93.29 44.92 o 11 7 0 177.74 276.34 53.97 o 12 7 0 196.91 136.79 72.85 o 13 7 0 250.87 202.27 58.67 o 14 7 0 86.50 156.74 78.23 o 0 8 0 419.08 425.72 50.73 o 1 8 0 176.00 192.51 28.62 o 2 8 0 43.70 28.58 23.47 o 3 8 0 4.02 -4.77 24.92 o 4 8 0 41.28 58.83 25.36 o 5 8 0 127.97 188.53 30.66 o 6 8 0 138.50 132.04 38.22 o 7 8 0 9.00 74.95 46.41 o 8 8 0 3.75 15.43 42.34 o 9 8 0 1.36 -4.22 46.08 o 10 8 0 103.33 69.28 48.41 o 11 8 0 255.67 259.87 73.53 o 12 8 0 72.00 93.09 55.37 o 1 9 0 46.87 74.69 30.41 o 2 9 0 13.36 3.90 35.93 o 3 9 0 4.08 -16.09 43.82 o 4 9 0 55.48 98.25 40.43 o 5 9 0 5.37 -13.99 38.99 o 6 9 0 20.02 55.01 40.11 o 7 9 0 202.06 226.16 59.05 o 8 9 0 0.08 -32.39 48.18 o 9 9 0 35.40 80.48 62.25 o 0 10 0 25.75 -24.54 79.41 o 1 10 0 27.75 -29.88 60.03 o 2 10 0 149.47 130.62 42.47 o 3 10 0 16.88 -33.96 48.43 o 4 10 0 0.91 51.03 44.74 o 5 10 0 82.30 117.92 46.93 o 2 0 1 12401.44 12474.38 169.83 o 4 0 1 4171.92 4319.34 53.26 o 6 0 1 4318.54 4573.66 62.21 o 8 0 1 1398.23 1568.01 37.87 o 10 0 1 43.11 48.47 18.15 o 12 0 1 166.16 178.06 31.64 o 14 0 1 134.90 156.54 50.12 o 16 0 1 69.47 42.00 49.31 o 18 0 1 148.84 93.99 74.30 o 1 1 1 4455.70 4208.06 72.54 o 2 1 1 1727.48 1707.18 21.54 o 3 1 1 702.08 694.80 13.96 o 4 1 1 479.78 401.01 12.89 o 5 1 1 6845.35 7449.76 90.97 o 6 1 1 1163.17 1046.21 32.92 o 7 1 1 824.48 971.50 21.07 o 8 1 1 479.84 554.05 17.86 o 9 1 1 2242.27 2368.45 42.75 o 10 1 1 2415.85 2494.77 39.09 o 11 1 1 662.77 611.34 30.83 o 12 1 1 43.76 42.75 18.61 o 13 1 1 1059.46 974.01 31.36 o 14 1 1 190.15 185.93 26.73 o 15 1 1 0.94 -35.04 23.36 o 16 1 1 92.90 105.20 29.17 o 17 1 1 9.68 -25.60 34.36 o 18 1 1 105.42 129.20 37.18 o 1 2 1 4272.98 3996.35 65.49 o 2 2 1 555.68 694.76 31.82 o 3 2 1 17716.80 18356.05 134.12 o 4 2 1 1094.05 1154.05 17.30 o 5 2 1 934.89 1011.05 18.87 o 6 2 1 4696.30 4924.70 80.19 o 7 2 1 1051.11 1182.02 27.06 o 8 2 1 210.10 234.68 17.17 o 9 2 1 117.94 129.70 15.82 o 10 2 1 710.58 706.98 24.57 o 11 2 1 1169.75 1063.29 33.82 o 12 2 1 134.57 156.31 22.87 o 13 2 1 13.69 -1.19 21.60 o 14 2 1 188.66 231.77 28.23 o 15 2 1 44.01 37.37 24.75 o 16 2 1 245.39 297.20 33.79 o 17 2 1 47.17 32.37 25.71 o 18 2 1 30.71 23.26 31.88 o 0 3 1 13999.78 14685.75 142.46 o 1 3 1 1478.55 1500.80 20.44 o 2 3 1 2926.64 2814.85 39.59 o 3 3 1 791.40 972.01 14.53 o 4 3 1 1067.39 1225.50 30.75 o 5 3 1 66.89 74.35 9.70 o 6 3 1 1139.97 1262.02 23.66 o 7 3 1 1886.31 1928.05 29.90 o 8 3 1 371.86 387.12 23.21 o 9 3 1 586.56 610.08 25.58 o 10 3 1 552.91 618.50 29.16 o 11 3 1 278.31 279.98 23.20 o 12 3 1 487.94 548.15 32.08 o 13 3 1 405.80 431.52 31.49 o 14 3 1 743.35 787.29 39.91 o 15 3 1 165.06 187.63 30.18 o 16 3 1 23.42 16.98 30.04 o 17 3 1 6.03 13.67 26.90 o 18 3 1 60.65 33.88 29.02 o 1 4 1 123.81 123.02 7.70 o 2 4 1 8.38 13.26 6.73 o 3 4 1 1875.70 1950.25 22.06 o 4 4 1 27.88 10.94 7.21 o 5 4 1 777.62 730.41 20.81 o 6 4 1 344.15 290.50 13.04 o 7 4 1 492.23 546.94 19.78 o 8 4 1 154.05 156.47 15.84 o 9 4 1 180.84 215.86 19.47 o 10 4 1 567.51 588.45 27.79 o 11 4 1 36.32 26.13 18.52 o 12 4 1 315.02 308.51 26.23 o 13 4 1 425.81 474.95 33.56 o 14 4 1 31.35 9.23 26.11 o 15 4 1 65.25 17.45 27.57 o 16 4 1 16.15 13.20 25.14 o 17 4 1 25.23 29.44 28.17 o 0 5 1 1871.18 1686.68 50.76 o 1 5 1 2691.48 2789.13 32.17 o 2 5 1 153.13 141.10 12.19 o 3 5 1 365.22 392.13 13.70 o 4 5 1 35.49 20.10 9.48 o 5 5 1 332.33 398.91 15.72 o 6 5 1 13.70 -5.93 10.94 o 7 5 1 2.96 2.88 12.50 o 8 5 1 37.77 37.61 16.04 o 9 5 1 23.84 30.42 16.88 o 10 5 1 1717.08 1743.49 38.51 o 11 5 1 196.36 232.97 27.46 o 12 5 1 7.81 4.38 24.47 o 13 5 1 102.87 139.05 37.30 o 14 5 1 144.11 44.93 36.03 o 15 5 1 68.76 37.84 28.94 o 16 5 1 52.82 15.17 30.98 o 1 6 1 80.60 87.10 16.62 o 2 6 1 128.61 107.88 14.49 o 3 6 1 184.65 148.37 16.25 o 4 6 1 209.45 231.44 23.84 o 5 6 1 195.45 196.27 17.85 o 6 6 1 220.35 226.84 19.39 o 7 6 1 11.33 -6.42 17.52 o 8 6 1 3.12 -22.82 16.81 o 9 6 1 264.10 297.13 24.07 o 10 6 1 77.48 73.36 20.62 o 11 6 1 83.45 87.22 24.27 o 12 6 1 141.67 144.17 26.83 o 13 6 1 46.65 72.58 29.87 o 14 6 1 9.82 -1.36 31.82 o 15 6 1 23.99 89.89 33.40 o 0 7 1 29.85 31.26 21.71 o 1 7 1 179.58 191.88 17.91 o 2 7 1 17.07 -7.89 14.05 o 3 7 1 288.48 295.37 20.40 o 4 7 1 3.40 -3.89 15.09 o 5 7 1 12.49 0.95 15.50 o 6 7 1 386.67 450.25 24.48 o 7 7 1 0.56 -6.82 21.03 o 8 7 1 467.78 551.84 35.89 o 9 7 1 2.86 -3.53 24.94 o 10 7 1 278.18 209.77 30.40 o 11 7 1 25.55 57.20 33.74 o 12 7 1 97.12 168.52 51.42 o 13 7 1 43.80 65.99 37.10 o 14 7 1 30.79 -30.60 49.04 o 1 8 1 2.00 -4.18 16.83 o 2 8 1 134.06 127.95 19.25 o 3 8 1 4.71 18.24 17.95 o 4 8 1 27.98 2.43 17.80 o 5 8 1 55.39 65.34 21.35 o 6 8 1 166.98 117.00 23.72 o 7 8 1 7.53 -4.43 27.71 o 8 8 1 145.00 96.92 32.11 o 9 8 1 25.00 19.44 31.14 o 10 8 1 24.30 -17.03 33.68 o 11 8 1 33.74 64.24 36.58 o 12 8 1 67.53 90.42 40.57 o 0 9 1 115.02 100.70 31.00 o 1 9 1 0.94 -11.80 22.56 o 2 9 1 4.60 -3.31 22.47 o 3 9 1 0.75 40.06 22.15 o 4 9 1 117.12 106.18 27.79 o 5 9 1 53.38 12.13 27.65 o 6 9 1 12.78 -11.65 27.47 o 7 9 1 23.50 -18.27 33.26 o 8 9 1 13.35 5.73 34.33 o 9 9 1 31.77 32.33 37.74 o 1 10 1 88.94 99.31 37.29 o 2 10 1 16.29 104.79 36.61 o 3 10 1 4.97 -52.73 35.15 o 4 10 1 4.49 25.69 31.77 o 0 0 2 671.47 457.18 15.67 o 2 0 2 937.52 595.72 19.11 o 4 0 2 560.42 422.30 15.34 o 6 0 2 11209.79 12141.06 128.42 o 8 0 2 1660.24 1558.03 37.35 o 10 0 2 170.23 186.86 26.58 o 12 0 2 12.94 9.23 25.06 o 14 0 2 1253.77 1182.29 67.55 o 16 0 2 96.52 78.32 59.31 o 18 0 2 90.61 84.83 59.78 o 1 1 2 3364.74 3302.42 29.27 o 2 1 2 6976.38 6885.20 63.80 o 3 1 2 890.38 768.82 22.49 o 4 1 2 4324.88 4318.48 41.18 o 5 1 2 6342.99 6430.64 57.93 o 6 1 2 839.73 837.78 18.40 o 7 1 2 14.39 13.30 9.44 o 8 1 2 570.68 630.38 19.01 o 9 1 2 1087.66 996.86 24.85 o 10 1 2 1827.73 1693.31 31.45 o 11 1 2 836.77 759.00 32.64 o 12 1 2 14.79 8.12 18.64 o 13 1 2 266.59 311.35 30.14 o 14 1 2 143.98 122.69 23.61 o 15 1 2 314.63 273.76 32.25 o 16 1 2 153.76 165.72 33.78 o 17 1 2 48.28 29.53 31.55 o 18 1 2 9.65 46.24 36.73 o 0 2 2 54746.86 54085.62 1376.76 o 1 2 2 6224.01 6231.05 50.20 o 2 2 2 342.71 293.24 10.34 o 3 2 2 34117.28 35598.18 228.85 o 4 2 2 98.40 100.10 9.46 o 5 2 2 1298.82 1359.76 20.79 o 6 2 2 6124.13 6289.99 56.14 o 7 2 2 11568.79 12379.58 102.65 o 8 2 2 78.47 64.45 12.58 o 9 2 2 168.77 128.66 14.83 o 10 2 2 303.01 303.05 20.03 o 11 2 2 685.39 734.15 41.46 o 12 2 2 214.97 200.05 24.50 o 13 2 2 42.51 47.95 22.02 o 14 2 2 344.39 299.54 28.45 o 15 2 2 96.29 75.97 24.11 o 16 2 2 25.66 -21.60 27.83 o 17 2 2 22.15 27.72 27.71 o 18 2 2 8.69 -23.47 32.12 o 1 3 2 55.22 49.57 5.68 o 2 3 2 1130.42 1172.82 14.28 o 3 3 2 2001.48 2042.52 23.08 o 4 3 2 495.45 534.27 12.87 o 5 3 2 159.36 113.32 9.88 o 6 3 2 6851.62 7469.62 65.33 o 7 3 2 240.80 283.80 15.77 o 8 3 2 184.06 187.43 14.72 o 9 3 2 496.57 523.01 23.39 o 10 3 2 1686.41 1738.58 35.49 o 11 3 2 53.22 79.03 18.74 o 12 3 2 48.04 37.05 21.21 o 13 3 2 32.24 18.08 24.50 o 14 3 2 328.95 326.88 31.13 o 15 3 2 64.47 34.56 23.05 o 16 3 2 19.06 26.84 26.28 o 17 3 2 33.95 17.62 28.05 o 18 3 2 200.43 203.97 33.67 o 0 4 2 4286.23 4503.11 62.76 o 1 4 2 571.63 529.12 11.51 o 2 4 2 815.29 771.80 13.70 o 3 4 2 3922.49 4073.31 34.89 o 4 4 2 1370.99 1479.62 20.05 o 5 4 2 77.33 89.46 10.41 o 6 4 2 73.09 48.86 9.24 o 7 4 2 261.98 264.68 17.05 o 8 4 2 1048.02 1165.66 28.16 o 9 4 2 112.54 98.85 17.29 o 10 4 2 60.02 34.73 17.59 o 11 4 2 465.66 537.61 28.04 o 12 4 2 838.83 853.36 37.20 o 13 4 2 277.73 214.27 27.65 o 14 4 2 54.37 14.31 25.63 o 15 4 2 57.30 45.94 25.69 o 16 4 2 24.51 39.79 28.45 o 17 4 2 74.32 57.24 30.26 o 1 5 2 143.94 151.75 14.28 o 2 5 2 154.65 131.96 10.15 o 3 5 2 76.03 71.81 9.53 o 4 5 2 231.80 210.59 12.58 o 5 5 2 289.00 323.26 16.56 o 6 5 2 44.91 53.77 11.59 o 7 5 2 166.48 198.16 14.67 o 8 5 2 14.52 4.32 14.02 o 9 5 2 27.94 18.44 15.99 o 10 5 2 39.34 43.83 18.22 o 11 5 2 74.00 14.68 26.22 o 12 5 2 597.85 622.17 36.86 o 13 5 2 40.09 -2.48 25.72 o 14 5 2 24.17 7.57 29.46 o 15 5 2 55.89 27.73 33.34 o 16 5 2 49.15 66.36 37.45 o 0 6 2 153.48 120.25 21.82 o 1 6 2 56.86 19.94 13.96 o 2 6 2 148.44 153.30 21.99 o 3 6 2 100.11 98.73 14.92 o 4 6 2 501.68 570.16 26.69 o 5 6 2 25.87 12.28 13.87 o 6 6 2 52.38 36.20 16.57 o 7 6 2 186.17 207.27 18.51 o 8 6 2 502.24 553.29 28.53 o 9 6 2 71.90 71.72 19.44 o 10 6 2 238.21 223.29 25.50 o 11 6 2 83.90 26.59 22.43 o 12 6 2 217.22 212.78 26.33 o 13 6 2 60.34 8.92 27.87 o 14 6 2 67.16 21.05 28.87 o 15 6 2 12.00 10.38 36.24 o 1 7 2 13.71 -20.75 13.83 o 2 7 2 6.40 1.86 14.75 o 3 7 2 46.96 23.17 15.82 o 4 7 2 233.09 276.91 21.18 o 5 7 2 141.92 105.25 18.58 o 6 7 2 15.50 19.99 17.68 o 7 7 2 258.95 275.24 27.27 o 8 7 2 104.10 90.13 25.96 o 9 7 2 6.30 16.43 24.93 o 10 7 2 90.10 70.31 33.24 o 11 7 2 14.79 -18.73 27.63 o 12 7 2 48.22 74.94 34.87 o 13 7 2 81.13 99.77 42.68 o 14 7 2 20.93 -22.11 66.28 o 0 8 2 24.64 6.41 24.59 o 1 8 2 201.58 185.93 20.51 o 2 8 2 0.17 1.26 18.37 o 3 8 2 264.16 219.44 22.93 o 4 8 2 21.86 7.82 19.29 o 5 8 2 71.15 62.27 20.85 o 6 8 2 9.11 15.70 22.05 o 7 8 2 68.80 81.97 24.86 o 8 8 2 25.42 23.82 31.29 o 9 8 2 13.56 -34.63 32.33 o 10 8 2 13.64 -21.37 31.52 o 11 8 2 9.05 -21.01 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