#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201793.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_2201793_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Bubenitschek, Peter' 'Hopf, Henning' 'Witulski, Bernhard' _publ_section_title ; 2,3:9,10-Dibenzotricyclo[5.3.0.0^4,8^]deca-2,5,9-triene-6,7-dicarbonitrile ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o220 _journal_page_last o221 _journal_volume 59 _journal_year 2003 _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 99.110 _cell_angle_gamma 90.000 _cell_length_a 15.8340 _cell_length_b 8.1960 _cell_length_c 22.8490 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bt6231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WOPI in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.37 _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 1591.87 1631.47 69.75 o 6 0 0 3204.34 3294.18 73.24 o 8 0 0 410.72 404.09 61.79 o 10 0 0 336.55 277.35 16.05 o 12 0 0 14.41 6.04 12.20 o 14 0 0 124.14 50.50 10.77 o 16 0 0 171.04 81.91 36.94 o 18 0 0 792.72 731.22 34.62 o 3 1 0 8946.57 8355.95 76.92 o 5 1 0 2538.53 2372.09 52.30 o 7 1 0 58.31 56.39 9.25 o 9 1 0 2271.60 2329.44 25.35 o 11 1 0 546.92 513.28 13.92 o 13 1 0 259.77 264.25 12.57 o 15 1 0 1227.67 1298.42 25.10 o 17 1 0 183.28 155.35 26.10 o 0 2 0 4012.81 3744.92 36.48 o 2 2 0 17871.38 16883.73 216.47 o 4 2 0 2113.25 1985.93 69.23 o 6 2 0 788.77 755.81 12.44 o 8 2 0 3067.89 2977.68 29.37 o 10 2 0 457.70 419.96 62.25 o 12 2 0 289.04 159.83 57.09 o 14 2 0 7.33 -1.84 8.69 o 16 2 0 538.27 544.56 42.14 o 18 2 0 14.08 -9.28 11.28 o 1 3 0 116.52 96.39 5.37 o 3 3 0 833.84 840.07 11.90 o 5 3 0 2479.19 2577.37 23.80 o 7 3 0 421.89 413.79 10.82 o 9 3 0 140.88 114.95 8.30 o 11 3 0 325.89 307.26 12.40 o 13 3 0 889.20 864.89 27.90 o 15 3 0 0.28 -9.34 9.34 o 17 3 0 56.54 48.05 12.27 o 0 4 0 794.20 746.18 18.06 o 2 4 0 689.97 762.54 13.10 o 4 4 0 48.83 43.06 5.91 o 6 4 0 850.15 885.07 15.48 o 8 4 0 1633.58 1512.40 78.07 o 10 4 0 729.30 715.24 17.28 o 12 4 0 2162.67 2234.07 30.28 o 14 4 0 183.26 94.73 24.78 o 16 4 0 115.98 67.33 14.02 o 1 5 0 146.46 143.94 7.97 o 3 5 0 609.03 605.07 13.48 o 5 5 0 213.98 212.84 22.66 o 7 5 0 0.08 -7.82 7.82 o 9 5 0 383.76 344.59 13.47 o 11 5 0 50.28 49.03 9.69 o 13 5 0 127.68 138.58 21.30 o 15 5 0 309.10 362.32 17.77 o 0 6 0 5038.47 4933.30 53.37 o 2 6 0 285.08 262.74 11.34 o 4 6 0 207.71 178.51 36.25 o 6 6 0 5.99 -0.75 7.57 o 8 6 0 16.80 -4.75 8.08 o 10 6 0 334.99 369.98 77.38 o 12 6 0 43.50 28.22 10.45 o 14 6 0 0.55 -10.10 10.59 o 1 7 0 1012.46 1017.65 20.69 o 3 7 0 723.19 719.38 25.14 o 5 7 0 547.97 529.33 16.74 o 7 7 0 73.07 24.82 9.39 o 9 7 0 79.76 60.67 11.06 o 11 7 0 35.74 35.95 12.62 o 0 8 0 1112.66 1166.88 33.79 o 2 8 0 729.75 790.66 44.55 o 4 8 0 116.52 116.00 17.27 o 6 8 0 1.86 -1.88 15.60 o 8 8 0 202.99 216.24 41.78 o 10 8 0 4.64 -11.00 11.00 o 1 9 0 37.68 50.28 11.85 o 3 9 0 17.34 10.28 10.97 o 5 9 0 3.83 -3.44 10.92 o 7 9 0 1.21 8.28 14.17 o -17 1 1 5.56 -5.34 14.87 o -15 1 1 86.71 68.23 15.02 o -13 1 1 20.37 3.18 11.07 o -11 1 1 1021.49 1049.81 25.97 o -9 1 1 462.60 509.06 16.74 o -7 1 1 1886.83 1849.46 28.19 o -5 1 1 2168.65 1994.24 31.11 o -3 1 1 6141.05 5784.72 74.88 o 1 1 1 395.42 312.09 6.36 o 3 1 1 22.21 10.84 4.34 o 5 1 1 333.25 264.94 9.69 o 7 1 1 1566.43 1482.70 23.83 o 9 1 1 79.40 62.27 9.14 o 11 1 1 1864.06 1926.93 34.29 o 13 1 1 423.74 448.00 20.99 o 15 1 1 44.51 30.44 13.94 o 17 1 1 119.79 142.58 19.05 o -18 2 1 119.08 111.91 19.83 o -16 2 1 708.46 746.27 30.14 o -14 2 1 57.69 45.77 13.86 o -12 2 1 192.28 209.36 16.11 o -10 2 1 40.43 31.29 10.69 o -8 2 1 626.22 580.31 17.28 o -6 2 1 923.68 965.46 19.62 o -4 2 1 19922.76 19517.92 208.15 o -2 2 1 34981.85 31807.87 482.22 o 0 2 1 1380.90 1391.36 17.18 o 2 2 1 1.92 -5.73 5.73 o 4 2 1 1493.94 1328.03 19.18 o 6 2 1 1080.37 1158.77 22.34 o 8 2 1 5378.86 5402.75 59.38 o 10 2 1 808.52 848.19 23.10 o 12 2 1 853.99 942.98 27.20 o 14 2 1 8.00 7.20 12.47 o 16 2 1 16.21 11.77 14.71 o 18 2 1 9.55 2.17 15.88 o -17 3 1 164.21 173.02 20.83 o -15 3 1 262.68 256.84 20.68 o -13 3 1 29.83 17.73 12.55 o -11 3 1 5171.93 5299.67 76.39 o -9 3 1 313.88 312.42 15.57 o -7 3 1 922.22 941.15 21.40 o -5 3 1 5304.06 5704.10 62.95 o -3 3 1 5708.12 5796.72 66.59 o -1 3 1 2220.11 1924.38 23.25 o 1 3 1 5.46 -0.54 5.42 o 3 3 1 12780.93 12974.44 123.55 o 5 3 1 50.06 68.15 8.67 o 7 3 1 1121.76 1267.09 27.14 o 9 3 1 5.16 21.53 9.29 o 11 3 1 54.67 27.42 11.15 o 13 3 1 350.19 343.08 20.22 o 15 3 1 1037.38 1235.36 36.42 o 17 3 1 105.59 84.34 18.35 o -16 4 1 0.19 -2.79 14.95 o -14 4 1 484.51 524.45 25.56 o -12 4 1 40.62 16.34 12.31 o -10 4 1 27.31 9.76 11.23 o -8 4 1 0.10 -4.80 8.60 o -6 4 1 2451.58 2454.92 34.63 o -4 4 1 11465.21 11865.01 94.93 o -2 4 1 1721.13 1737.70 26.47 o 0 4 1 692.52 764.75 18.29 o 2 4 1 2068.03 2235.67 31.53 o 4 4 1 477.52 490.41 15.96 o 6 4 1 1676.53 1810.11 30.26 o 8 4 1 72.45 73.96 11.07 o 10 4 1 4.31 7.05 11.00 o 12 4 1 262.08 261.42 18.67 o 14 4 1 374.63 331.53 22.62 o 16 4 1 24.38 6.20 15.64 o -15 5 1 94.79 117.95 19.05 o -13 5 1 2300.13 2628.63 50.42 o -11 5 1 24.76 33.69 13.17 o -9 5 1 102.00 91.93 13.86 o -7 5 1 3212.32 3250.33 44.97 o -5 5 1 624.14 577.60 19.76 o -3 5 1 2.24 -1.70 7.51 o -1 5 1 1959.38 2007.86 31.35 o 1 5 1 4.36 -7.28 7.28 o 3 5 1 1185.43 1108.63 24.73 o 5 5 1 1731.48 1705.19 31.34 o 7 5 1 198.99 153.83 13.71 o 9 5 1 561.68 563.64 22.39 o 11 5 1 1443.58 1505.83 36.44 o 13 5 1 178.26 197.03 19.29 o 15 5 1 588.90 658.96 30.52 o -14 6 1 69.56 61.49 17.42 o -12 6 1 267.97 303.62 22.00 o -10 6 1 1205.55 1123.10 33.25 o -8 6 1 3.97 1.39 11.62 o -6 6 1 295.44 308.83 18.36 o -4 6 1 456.26 508.29 20.53 o -2 6 1 506.14 475.71 19.45 o 0 6 1 332.48 317.45 16.81 o 2 6 1 620.72 660.64 21.93 o 4 6 1 19.01 15.88 10.61 o 6 6 1 244.67 182.02 15.49 o 8 6 1 2526.46 2406.99 43.53 o 10 6 1 158.88 185.10 17.66 o 12 6 1 426.55 442.70 25.02 o 14 6 1 322.99 329.65 24.55 o -13 7 1 189.23 237.07 23.08 o -11 7 1 26.61 34.00 16.03 o -9 7 1 14.27 22.46 14.09 o -7 7 1 143.08 182.93 17.89 o -5 7 1 858.39 844.12 28.13 o -3 7 1 227.22 186.20 16.65 o -1 7 1 2809.15 2942.66 46.49 o 1 7 1 282.34 221.84 17.20 o 3 7 1 0.01 0.00 11.62 o 5 7 1 35.45 20.75 12.31 o 7 7 1 42.88 14.17 12.78 o 9 7 1 674.53 676.68 28.28 o 11 7 1 42.93 23.00 15.95 o -10 8 1 35.88 51.81 17.66 o -8 8 1 131.63 87.36 17.89 o -6 8 1 0.03 -13.32 13.86 o -4 8 1 261.07 232.13 19.98 o -2 8 1 567.36 574.61 25.57 o 0 8 1 789.43 804.91 29.13 o 2 8 1 14.69 3.41 13.09 o 4 8 1 163.89 173.33 18.59 o 6 8 1 530.99 555.22 27.04 o 8 8 1 86.86 76.90 17.19 o 10 8 1 41.07 15.26 16.65 o -7 9 1 174.66 191.07 22.07 o -5 9 1 398.73 491.56 27.73 o -3 9 1 312.26 281.79 23.16 o -1 9 1 283.63 322.14 23.47 o 1 9 1 31.95 37.48 16.42 o 3 9 1 17.83 19.13 16.03 o 5 9 1 65.72 70.24 17.81 o 7 9 1 45.02 23.62 16.57 o -18 0 2 8.13 9.29 15.95 o -16 0 2 9.73 12.16 14.33 o -14 0 2 302.43 307.51 19.67 o -12 0 2 372.54 354.49 18.20 o -10 0 2 297.04 367.73 15.57 o -8 0 2 3100.91 3198.75 50.15 o -6 0 2 9061.75 8869.29 127.43 o -4 0 2 40955.26 39702.53 581.13 o 2 0 2 3559.41 3383.44 31.41 o 4 0 2 369.60 370.80 10.54 o 6 0 2 7668.96 8106.74 70.25 o 8 0 2 11473.01 11783.48 108.64 o 10 0 2 187.06 187.91 13.86 o 12 0 2 196.46 227.17 16.42 o 14 0 2 10.29 21.61 12.93 o 16 0 2 342.98 349.26 23.32 o 18 0 2 28.75 16.88 16.96 o -17 1 2 669.04 697.28 30.29 o -15 1 2 1016.24 1105.67 32.78 o -13 1 2 432.25 393.62 19.99 o -11 1 2 48.10 52.20 10.61 o -9 1 2 13.91 10.69 7.51 o -7 1 2 1514.05 1537.48 30.04 o -5 1 2 6361.55 6175.54 92.90 o -3 1 2 13070.90 12732.82 159.00 o -1 1 2 56566.74 53075.57 645.13 o 1 1 2 7130.87 6935.56 76.38 o 3 1 2 10899.43 10085.81 108.82 o 5 1 2 847.57 886.82 16.13 o 7 1 2 707.51 717.72 17.83 o 9 1 2 18.44 21.92 7.98 o 11 1 2 48.77 41.82 10.76 o 13 1 2 9.80 -5.65 11.46 o 15 1 2 143.87 115.17 16.73 o 17 1 2 92.19 70.49 18.24 o -18 2 2 196.46 216.63 22.38 o -16 2 2 5.93 1.78 14.09 o -14 2 2 2468.64 2585.39 46.32 o -12 2 2 346.07 397.55 19.52 o -10 2 2 364.68 364.18 16.73 o -8 2 2 3383.75 3575.37 47.66 o -6 2 2 1633.55 1557.60 26.47 o -4 2 2 898.80 898.27 18.00 o -2 2 2 18860.54 18019.57 150.26 o 0 2 2 19259.43 18041.95 140.07 o 2 2 2 67.33 41.82 5.96 o 4 2 2 7165.47 6855.18 66.97 o 6 2 2 358.71 371.05 13.48 o 8 2 2 789.51 768.99 19.84 o 10 2 2 318.27 305.21 15.96 o 12 2 2 222.26 204.09 16.27 o 14 2 2 299.98 343.14 20.99 o 16 2 2 506.72 525.46 26.73 o -17 3 2 472.42 530.71 28.66 o -15 3 2 288.06 308.59 22.00 o -13 3 2 105.75 99.91 15.02 o -11 3 2 859.47 875.35 25.88 o -9 3 2 788.01 729.22 21.47 o -7 3 2 586.19 512.78 16.51 o -5 3 2 1711.61 1596.02 25.15 o -3 3 2 716.15 643.81 15.04 o -1 3 2 280.26 237.63 9.84 o 1 3 2 5203.93 5013.53 46.88 o 3 3 2 4757.27 4438.76 54.22 o 5 3 2 661.80 597.83 16.59 o 7 3 2 691.74 684.88 18.91 o 9 3 2 106.81 83.10 11.31 o 11 3 2 742.19 740.10 24.41 o 13 3 2 83.19 65.05 14.10 o 15 3 2 217.83 222.29 20.22 o 17 3 2 0.60 5.34 15.64 o -16 4 2 363.11 388.15 25.33 o -14 4 2 623.04 710.05 28.59 o -12 4 2 3593.30 3682.02 53.89 o -10 4 2 0.00 -10.07 10.07 o -8 4 2 954.56 1059.91 25.81 o -6 4 2 826.27 705.66 19.92 o -4 4 2 10569.83 10533.48 89.25 o -2 4 2 1007.15 950.84 20.47 o 0 4 2 123.08 86.59 9.37 o 2 4 2 154.65 150.81 10.92 o 4 4 2 1493.86 1564.45 28.01 o 6 4 2 3285.09 3339.63 42.66 o 8 4 2 49.58 58.32 10.84 o 10 4 2 306.92 306.13 18.13 o 12 4 2 514.93 495.81 23.40 o 14 4 2 774.02 799.61 30.76 o 16 4 2 648.60 772.32 33.08 o -15 5 2 7.79 -14.87 14.87 o -13 5 2 0.22 -12.08 13.55 o -11 5 2 76.40 64.82 14.25 o -9 5 2 2.00 -10.07 10.76 o -7 5 2 14.99 17.27 10.53 o -5 5 2 278.87 335.41 16.19 o -3 5 2 425.65 479.81 17.43 o -1 5 2 14.29 21.92 8.29 o 1 5 2 140.81 180.31 11.93 o 3 5 2 227.99 199.54 12.86 o 5 5 2 108.96 146.77 12.39 o 7 5 2 188.39 220.43 15.10 o 9 5 2 631.04 633.25 23.86 o 11 5 2 244.45 238.41 18.51 o 13 5 2 43.50 52.20 15.18 o 15 5 2 2.92 -7.59 14.64 o -14 6 2 180.35 124.00 19.28 o -12 6 2 169.28 162.41 18.82 o -10 6 2 57.60 53.98 14.71 o -8 6 2 733.59 597.57 24.25 o -6 6 2 212.71 213.85 16.50 o -4 6 2 7.04 21.37 10.92 o -2 6 2 23.44 4.03 9.60 o 0 6 2 109.03 98.51 12.24 o 2 6 2 1496.92 1419.18 30.40 o 4 6 2 446.52 382.47 18.59 o 6 6 2 352.34 333.01 18.51 o 8 6 2 14.15 -6.89 11.38 o 10 6 2 173.02 122.76 16.50 o 12 6 2 40.28 36.48 14.71 o 14 6 2 42.31 35.70 16.96 o -13 7 2 120.65 129.34 20.45 o -11 7 2 289.45 319.58 23.39 o -9 7 2 5.37 32.37 14.25 o -7 7 2 575.65 513.49 24.33 o -5 7 2 1404.93 1305.19 33.80 o -3 7 2 47.82 43.14 12.86 o -1 7 2 2185.68 2284.87 41.43 o 1 7 2 2878.38 2892.18 46.80 o 3 7 2 1.26 -6.97 11.46 o 5 7 2 71.44 71.25 14.17 o 7 7 2 453.20 482.15 23.86 o 9 7 2 356.01 439.12 24.32 o 11 7 2 185.92 180.77 20.60 o -10 8 2 10.79 1.32 16.11 o -8 8 2 157.22 170.70 19.98 o -6 8 2 256.91 208.58 20.14 o -4 8 2 0.00 -12.70 12.70 o -2 8 2 63.35 51.50 14.87 o 0 8 2 2.24 -12.24 12.24 o 2 8 2 514.18 558.17 25.64 o 4 8 2 10.23 4.26 13.94 o 6 8 2 500.23 563.11 27.19 o 8 8 2 709.47 735.10 31.38 o 10 8 2 2.06 -2.09 15.64 o -7 9 2 90.78 50.96 17.89 o -5 9 2 28.17 26.41 16.42 o -3 9 2 75.54 73.49 17.58 o -1 9 2 0.24 -14.71 14.71 o 1 9 2 13.30 1.63 14.79 o 3 9 2 487.25 559.22 28.74 o 5 9 2 49.52 24.24 16.19 o -17 1 3 5.53 -14.17 14.17 o -15 1 3 150.26 163.11 17.27 o -13 1 3 224.16 218.58 16.73 o -11 1 3 333.19 313.74 16.19 o -9 1 3 673.72 697.43 21.08 o -7 1 3 3037.56 2824.88 42.78 o -5 1 3 2729.34 2643.92 40.17 o -3 1 3 304.51 210.27 7.98 o -1 1 3 12056.75 11578.95 140.12 o 1 1 3 8269.67 7974.86 100.31 o 3 1 3 58110.91 55488.39 701.86 o 5 1 3 1428.82 1332.94 22.67 o 7 1 3 1402.91 1470.40 26.30 o 9 1 3 1819.38 1639.40 28.79 o 11 1 3 569.54 576.00 21.07 o 13 1 3 9.94 -8.29 11.15 o 15 1 3 12.73 3.48 13.40 o 17 1 3 111.49 110.73 13.55 o -18 2 3 12.74 2.17 16.19 o -16 2 3 1.29 5.34 14.33 o -14 2 3 578.45 627.78 25.33 o -12 2 3 3937.13 4087.12 58.90 o -10 2 3 2.82 -8.67 8.67 o -8 2 3 0.86 -6.51 6.51 o -6 2 3 1251.38 1178.87 23.35 o -4 2 3 4882.87 4606.51 49.77 o -2 2 3 3768.47 3492.07 40.37 o 0 2 3 1996.07 1843.90 22.72 o 2 2 3 2908.96 2776.00 31.94 o 4 2 3 13.25 6.66 5.42 o 6 2 3 294.86 259.22 12.16 o 8 2 3 1066.75 1143.70 23.88 o 10 2 3 24.26 14.40 9.99 o 12 2 3 1249.76 1363.51 33.80 o 14 2 3 1599.87 1703.75 39.39 o 16 2 3 91.46 84.18 17.58 o -17 3 3 68.19 79.38 18.43 o -15 3 3 0.49 -13.40 13.40 o -13 3 3 4967.26 5216.21 65.84 o -11 3 3 16.87 13.94 11.23 o -9 3 3 517.77 542.91 19.14 o -7 3 3 2123.06 2158.10 31.13 o -5 3 3 2721.82 2988.02 37.15 o -3 3 3 13516.87 13366.28 107.77 o -1 3 3 798.18 734.28 17.14 o 1 3 3 419.15 390.89 11.93 o 3 3 3 287.15 280.38 12.32 o 5 3 3 8182.78 8845.16 88.51 o 7 3 3 18.53 13.71 7.51 o 9 3 3 70.77 51.42 10.22 o 11 3 3 1382.06 1322.59 31.55 o 13 3 3 549.31 586.78 25.18 o 15 3 3 105.64 93.48 16.96 o 17 3 3 2.37 -11.46 15.72 o -16 4 3 9.30 1.32 15.26 o -14 4 3 3.19 -12.55 12.55 o -12 4 3 1030.76 982.81 30.15 o -10 4 3 1755.50 1761.65 35.29 o -8 4 3 2190.32 2272.65 36.16 o -6 4 3 3475.10 3568.31 45.94 o -4 4 3 1131.62 1014.77 21.87 o -2 4 3 652.24 744.91 18.60 o 0 4 3 211.38 214.18 11.70 o 2 4 3 446.54 520.47 16.27 o 4 4 3 73.06 90.61 9.60 o 6 4 3 1585.39 1578.53 29.09 o 8 4 3 41.51 39.26 10.45 o 10 4 3 0.32 0.15 10.84 o 12 4 3 1.40 -7.51 11.69 o 14 4 3 104.38 95.88 17.19 o 16 4 3 439.77 549.36 29.44 o -15 5 3 12.46 17.19 15.64 o -13 5 3 601.72 758.31 29.75 o -11 5 3 18.95 11.93 12.55 o -9 5 3 373.86 359.51 19.29 o -7 5 3 401.28 389.98 18.44 o -5 5 3 1911.28 1943.77 34.68 o -3 5 3 191.69 172.11 12.47 o -1 5 3 78.63 59.71 9.29 o 1 5 3 2237.01 2044.84 32.06 o 3 5 3 694.29 732.26 21.08 o 5 5 3 416.71 377.67 17.04 o 7 5 3 39.43 28.58 10.76 o 9 5 3 89.02 68.85 13.24 o 11 5 3 653.21 705.20 26.88 o 13 5 3 39.05 67.30 15.72 o 15 5 3 7.53 -8.91 14.40 o -14 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