#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012763.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_2012763_Fobs loop_ _publ_author_name 'Cicogna, Francesca' 'Ingrosso, Giovanni' 'Marchetti, Fabio' _publ_section_title ; A [4\p+4\p] intramolecular photocyclomer of 9-anthroic anhydride: 5,6,11,12-tetrahydro-5,12;6,11-di-o-benzenodibenzo[a,e]cyclooctene-5,6-dicarboxylic anhydride ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o359 _journal_page_last o361 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.155 _cell_angle_gamma 90.000 _cell_length_a 10.1635 _cell_length_b 17.0379 _cell_length_c 12.5470 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file na1561Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TETRA in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.99 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2928.86 2753.62 37.88 o 2 0 0 1698.17 1714.96 41.61 o 3 0 0 3973.44 3788.26 69.80 o 4 0 0 7194.75 7071.82 99.20 o 5 0 0 16.87 11.37 21.98 o 6 0 0 171.15 170.64 25.47 o 7 0 0 98.84 108.52 20.97 o 8 0 0 454.29 440.80 30.86 o 9 0 0 247.79 264.92 30.02 o 10 0 0 251.21 211.86 50.66 o 11 0 0 11.79 88.52 40.11 o 1 1 0 8714.00 8129.01 30.97 o 2 1 0 1884.37 1821.09 30.22 o 3 1 0 18.88 24.26 17.02 o 4 1 0 1236.73 1311.67 33.80 o 5 1 0 180.10 199.03 18.38 o 6 1 0 143.08 134.17 18.46 o 7 1 0 4.28 -12.16 14.22 o 8 1 0 565.07 565.15 23.72 o 9 1 0 0.06 0.92 23.63 o 10 1 0 133.24 183.62 29.40 o 11 1 0 8.72 4.50 34.22 o 0 2 0 1389.96 1318.59 27.35 o 1 2 0 513.76 499.64 17.13 o 2 2 0 4585.32 4376.43 65.67 o 3 2 0 13.72 20.03 23.91 o 4 2 0 5908.10 6254.96 94.04 o 5 2 0 553.79 593.14 33.85 o 6 2 0 551.37 607.98 34.17 o 7 2 0 209.56 199.62 26.70 o 8 2 0 37.81 64.24 21.31 o 9 2 0 185.22 187.90 26.80 o 10 2 0 46.17 20.25 39.54 o 11 2 0 17.87 53.53 35.51 o 1 3 0 3358.28 3081.55 36.90 o 2 3 0 312.85 351.54 29.77 o 3 3 0 108.11 113.37 26.19 o 4 3 0 199.90 180.36 26.21 o 5 3 0 192.50 199.32 25.77 o 6 3 0 416.47 460.93 29.94 o 7 3 0 211.90 201.08 23.84 o 8 3 0 294.31 305.52 27.64 o 9 3 0 98.98 153.80 24.03 o 10 3 0 26.06 -22.75 40.28 o 11 3 0 17.09 -41.17 41.17 o 0 4 0 2947.93 2777.34 53.78 o 1 4 0 143.36 160.46 19.03 o 2 4 0 26.54 34.64 23.76 o 3 4 0 2137.13 2159.20 57.24 o 4 4 0 5.89 10.11 21.51 o 5 4 0 7.76 -1.24 20.82 o 6 4 0 70.59 84.02 20.30 o 7 4 0 144.21 151.01 24.13 o 8 4 0 78.49 63.97 24.03 o 9 4 0 15.90 -3.98 23.54 o 10 4 0 59.15 34.64 43.72 o 11 4 0 71.97 101.63 43.94 o 1 5 0 488.87 481.37 24.08 o 2 5 0 441.07 480.09 33.85 o 3 5 0 303.30 327.87 30.31 o 4 5 0 772.72 780.84 39.69 o 5 5 0 42.23 23.19 20.75 o 6 5 0 319.54 303.49 27.55 o 7 5 0 21.39 17.21 21.31 o 8 5 0 321.50 278.82 30.44 o 9 5 0 9.50 -2.72 23.64 o 10 5 0 269.80 323.18 47.35 o 11 5 0 1.60 21.19 42.78 o 0 6 0 715.01 740.39 37.91 o 1 6 0 24.36 17.63 17.00 o 2 6 0 818.80 777.60 41.12 o 3 6 0 6.78 7.52 22.11 o 4 6 0 1138.06 1201.27 45.18 o 5 6 0 296.03 353.66 28.04 o 6 6 0 259.74 223.26 27.08 o 7 6 0 270.22 263.73 26.11 o 8 6 0 16.38 34.44 20.77 o 9 6 0 1.44 14.93 21.76 o 10 6 0 207.99 258.74 49.80 o 11 6 0 6.75 -27.03 44.01 o 1 7 0 3.93 18.86 31.81 o 2 7 0 53.62 74.97 22.43 o 3 7 0 4333.29 4648.35 81.89 o 4 7 0 420.72 460.93 32.69 o 5 7 0 82.84 79.30 22.43 o 6 7 0 52.63 76.03 21.14 o 7 7 0 133.42 119.43 23.42 o 8 7 0 271.94 279.29 28.09 o 9 7 0 53.26 32.64 37.91 o 10 7 0 2.44 24.58 41.10 o 11 7 0 77.60 77.59 42.16 o 0 8 0 763.66 731.88 39.76 o 1 8 0 361.96 368.10 24.21 o 2 8 0 0.03 -5.12 21.09 o 3 8 0 5.91 -18.54 23.37 o 4 8 0 63.36 64.71 22.75 o 5 8 0 5.23 -7.67 20.25 o 6 8 0 183.65 191.75 24.73 o 7 8 0 46.81 56.18 24.68 o 8 8 0 18.42 3.83 23.34 o 9 8 0 168.44 182.16 42.88 o 10 8 0 8.15 -40.50 44.48 o 1 9 0 100.71 94.64 16.52 o 2 9 0 34.48 46.51 23.27 o 3 9 0 235.69 238.12 28.14 o 4 9 0 8.08 12.56 20.70 o 5 9 0 234.56 213.42 26.19 o 6 9 0 139.52 142.72 24.23 o 7 9 0 24.64 6.01 22.80 o 8 9 0 87.15 49.33 24.90 o 9 9 0 18.71 4.67 42.46 o 10 9 0 71.08 91.41 43.27 o 0 10 0 130.57 110.87 23.66 o 1 10 0 151.25 155.29 17.42 o 2 10 0 29.40 24.18 22.03 o 3 10 0 25.67 52.32 20.03 o 4 10 0 930.43 951.73 38.85 o 5 10 0 0.05 -19.24 19.68 o 6 10 0 47.76 44.85 22.43 o 7 10 0 1.08 -2.55 22.13 o 8 10 0 372.42 251.64 48.19 o 9 10 0 28.33 -21.83 43.82 o 10 10 0 2.33 27.03 42.28 o 1 11 0 51.18 37.54 15.81 o 2 11 0 64.98 50.12 21.51 o 3 11 0 631.60 676.96 34.79 o 4 11 0 0.11 -19.98 19.98 o 5 11 0 0.68 19.53 20.92 o 6 11 0 95.86 103.65 24.23 o 7 11 0 32.48 21.41 24.03 o 8 11 0 184.60 189.90 43.91 o 9 11 0 3.24 -32.81 42.75 o 0 12 0 62.19 49.63 23.02 o 1 12 0 97.84 97.66 23.49 o 2 12 0 224.79 228.28 26.16 o 3 12 0 0.07 -0.99 20.92 o 4 12 0 14.26 27.94 20.94 o 5 12 0 226.74 226.40 27.03 o 6 12 0 48.66 19.21 24.21 o 8 12 0 3.04 4.75 42.04 o 9 12 0 17.75 60.63 38.60 o 1 13 0 654.70 710.30 33.78 o 2 13 0 14.51 -2.08 21.44 o 3 13 0 201.59 178.23 25.44 o 4 13 0 4.23 -3.49 21.54 o 5 13 0 2.57 2.50 20.37 o 6 13 0 100.53 83.16 25.25 o 7 13 0 497.14 563.82 55.44 o 8 13 0 32.60 -22.45 42.93 o 9 13 0 15.38 27.55 41.32 o 0 14 0 219.52 216.46 27.13 o 1 14 0 1.45 -15.04 15.04 o 2 14 0 35.82 32.71 21.91 o 3 14 0 164.17 201.55 25.79 o 4 14 0 7.80 20.00 20.00 o 5 14 0 34.16 40.18 22.72 o 6 14 0 0.59 -38.03 38.03 o 7 14 0 2.21 16.91 41.91 o 8 14 0 235.82 246.50 49.26 o 1 15 0 114.38 117.08 24.41 o 2 15 0 189.44 176.57 27.52 o 3 15 0 785.23 753.32 39.79 o 4 15 0 1.88 -23.98 23.98 o 5 15 0 76.71 50.66 40.75 o 6 15 0 9.58 -40.92 40.92 o 7 15 0 4.44 40.87 38.33 o 8 15 0 243.18 179.42 54.82 o 0 16 0 723.76 745.43 40.87 o 1 16 0 104.93 130.90 18.42 o 2 16 0 189.88 207.28 28.36 o 3 16 0 104.40 116.36 28.49 o 4 16 0 49.46 70.42 36.62 o 5 16 0 1.08 -21.19 39.71 o 6 16 0 10.89 85.28 38.70 o 7 16 0 3.99 40.53 41.12 o 1 17 0 116.81 87.19 19.88 o 2 17 0 242.96 288.16 45.97 o 3 17 0 1.42 67.78 36.32 o 4 17 0 128.21 68.44 42.48 o 5 17 0 4.82 98.14 39.19 o 6 17 0 59.14 50.66 46.66 o 0 18 0 69.43 45.35 43.05 o 1 18 0 9.57 30.43 26.99 o 2 18 0 92.70 93.49 44.24 o 3 18 0 0.42 16.96 40.30 o 4 18 0 2.97 -37.93 41.71 o 5 18 0 0.79 -40.70 40.70 o 1 19 0 256.17 261.62 51.18 o 2 19 0 1.64 -17.68 43.30 o 3 19 0 0.20 -45.69 45.69 o 4 19 0 4.06 24.36 43.30 o 0 20 0 30.49 13.11 43.42 o 1 20 0 98.32 117.11 45.13 o 2 20 0 31.83 -10.83 43.79 o -11 1 1 2.07 0.77 49.23 o -10 1 1 162.79 178.80 58.54 o -9 1 1 1065.36 1041.59 32.44 o -8 1 1 210.52 234.41 19.36 o -7 1 1 6.45 14.61 14.98 o -6 1 1 1473.57 1488.42 33.76 o -5 1 1 48.58 73.41 15.41 o -4 1 1 2329.84 2301.80 41.32 o -3 1 1 1324.64 1357.39 40.37 o -2 1 1 6991.96 6520.55 159.03 o -1 1 1 10444.85 9423.74 193.12 o 0 1 1 1406.74 1310.30 13.44 o 1 1 1 5134.03 4899.44 28.36 o 2 1 1 10133.13 9479.99 67.44 o 3 1 1 273.06 279.98 23.94 o 4 1 1 8461.83 8688.38 77.18 o 5 1 1 1340.46 1482.53 44.78 o 6 1 1 901.84 925.32 28.15 o 7 1 1 77.74 88.38 28.19 o 8 1 1 4.15 4.01 15.01 o 9 1 1 61.32 81.75 16.15 o 10 1 1 11.13 10.64 27.87 o 11 1 1 57.34 74.85 30.92 o -11 2 1 38.46 59.42 39.79 o -10 2 1 4.68 2.18 37.11 o -9 2 1 588.78 579.79 36.72 o -8 2 1 3489.49 3503.66 68.42 o -7 2 1 0.01 16.12 19.95 o -6 2 1 289.24 261.78 27.08 o -5 2 1 167.06 183.27 25.20 o -4 2 1 816.37 773.32 40.53 o -3 2 1 143.88 116.19 25.34 o -2 2 1 1328.02 1234.57 38.89 o -1 2 1 2675.58 2474.15 139.62 o 0 2 1 22652.74 19743.75 973.81 o 1 2 1 280.90 299.40 17.48 o 2 2 1 695.55 690.27 35.61 o 3 2 1 115.40 147.22 25.27 o 4 2 1 31.43 71.68 26.04 o 5 2 1 888.39 1017.08 43.15 o 6 2 1 645.99 739.67 35.93 o 7 2 1 25.17 42.53 20.15 o 8 2 1 17.16 63.70 22.87 o 9 2 1 47.61 16.07 24.55 o 10 2 1 0.21 -14.02 37.07 o 11 2 1 8.60 -31.77 41.99 o -11 3 1 0.16 -27.50 41.07 o -10 3 1 4.99 33.11 36.10 o -9 3 1 39.62 50.54 24.70 o -8 3 1 2144.09 2202.74 56.38 o -7 3 1 74.70 46.46 24.43 o -6 3 1 916.29 948.54 39.76 o -5 3 1 115.19 71.86 27.17 o -4 3 1 943.98 995.74 43.74 o -3 3 1 742.91 673.03 36.87 o -2 3 1 144.13 117.08 27.32 o -1 3 1 371.17 307.83 28.82 o 0 3 1 1092.34 1066.68 24.39 o 1 3 1 2859.16 2819.29 39.79 o 2 3 1 2251.15 2206.50 54.27 o 3 3 1 145.65 130.75 26.63 o 4 3 1 295.28 371.39 30.64 o 5 3 1 0.16 -13.60 20.13 o 6 3 1 147.55 137.65 23.96 o 7 3 1 356.11 347.63 28.71 o 8 3 1 150.23 150.31 24.33 o 9 3 1 113.31 97.67 25.54 o 10 3 1 39.58 106.23 38.97 o 11 3 1 53.43 88.17 42.75 o -11 4 1 13.74 20.28 37.46 o -10 4 1 56.40 107.61 41.15 o -9 4 1 37.06 64.34 22.35 o -8 4 1 141.67 121.75 25.77 o -7 4 1 728.52 719.82 34.69 o -6 4 1 155.87 132.24 24.45 o -5 4 1 879.15 889.66 40.16 o -4 4 1 2007.30 2008.81 56.92 o -3 4 1 125.04 137.58 26.78 o -2 4 1 8700.44 8176.85 101.03 o -1 4 1 1909.11 1960.50 43.83 o 0 4 1 93.64 114.84 17.70 o 1 4 1 11418.48 10830.33 192.27 o 2 4 1 205.50 157.76 26.83 o 3 4 1 33.04 -6.11 23.39 o 4 4 1 787.75 893.35 40.97 o 5 4 1 85.84 95.00 23.29 o 6 4 1 156.78 160.92 23.47 o 7 4 1 115.18 110.87 22.48 o 8 4 1 34.05 37.44 22.08 o 9 4 1 83.07 135.18 23.96 o 10 4 1 216.50 241.92 48.76 o 11 4 1 1.11 -8.11 40.58 o -11 5 1 99.00 92.77 45.45 o -10 5 1 18.28 27.30 38.20 o -9 5 1 0.19 -11.84 22.45 o -8 5 1 0.76 6.70 21.19 o -7 5 1 3.48 8.93 19.56 o -6 5 1 58.18 37.29 22.75 o -5 5 1 1798.09 1941.38 56.03 o -4 5 1 75.09 91.14 24.43 o -3 5 1 57.22 64.64 23.49 o -2 5 1 597.06 524.52 35.48 o -1 5 1 2.71 1.65 16.39 o 0 5 1 866.62 838.40 26.72 o 1 5 1 1298.29 1312.31 38.81 o 2 5 1 1298.74 1338.40 46.96 o 3 5 1 1066.68 1101.40 44.01 o 4 5 1 1.46 25.17 20.99 o 5 5 1 60.51 50.15 20.89 o 6 5 1 596.72 578.23 32.64 o 7 5 1 52.58 7.39 21.07 o 8 5 1 382.96 409.18 32.59 o 9 5 1 7.40 -15.50 24.21 o 10 5 1 0.03 -17.06 40.40 o 11 5 1 12.76 82.44 36.89 o -11 6 1 102.34 186.69 48.64 o -10 6 1 73.45 97.84 39.09 o -9 6 1 131.50 141.26 26.83 o -8 6 1 223.72 256.12 29.10 o -7 6 1 216.25 272.39 26.04 o -6 6 1 21.69 34.91 21.41 o -5 6 1 65.36 85.75 23.44 o -4 6 1 148.53 165.30 25.44 o -3 6 1 257.79 289.55 29.89 o -2 6 1 1056.68 1173.72 44.61 o -1 6 1 25.12 36.25 16.83 o 0 6 1 286.69 324.33 21.49 o 1 6 1 52.53 37.05 19.05 o 2 6 1 18.47 60.16 19.41 o 3 6 1 248.64 244.72 29.72 o 4 6 1 17.14 53.41 19.98 o 5 6 1 34.07 -21.29 21.29 o 6 6 1 21.69 -20.65 20.65 o 7 6 1 53.17 77.79 22.72 o 8 6 1 862.49 862.46 41.29 o 9 6 1 61.22 54.57 38.97 o 10 6 1 20.38 87.24 39.54 o -11 7 1 1.41 5.39 45.87 o -10 7 1 112.95 143.54 44.93 o -9 7 1 27.88 2.72 22.20 o -8 7 1 78.18 76.55 22.82 o -7 7 1 103.02 86.30 24.55 o -6 7 1 0.02 -20.89 20.89 o -5 7 1 38.31 39.74 22.85 o -4 7 1 2007.92 2123.49 57.32 o -3 7 1 15.78 -3.78 20.75 o -2 7 1 2794.20 2875.90 67.45 o -1 7 1 205.35 205.34 19.07 o 0 7 1 11.99 -15.74 15.74 o 1 7 1 0.03 -3.83 15.32 o 2 7 1 120.52 123.83 25.81 o 3 7 1 165.33 169.82 26.26 o 4 7 1 334.54 394.24 29.65 o 5 7 1 289.16 266.28 26.85 o 6 7 1 1.09 -18.74 21.02 o 7 7 1 836.00 828.56 39.22 o 8 7 1 160.63 199.30 25.05 o 9 7 1 109.35 184.21 42.53 o 10 7 1 17.28 7.67 43.07 o -11 8 1 25.02 49.85 42.33 o -10 8 1 7.63 7.39 40.33 o -9 8 1 13.57 2.20 38.33 o -8 8 1 1.41 37.34 23.02 o -7 8 1 24.54 33.50 21.19 o -6 8 1 491.13 495.00 30.86 o -5 8 1 3.69 36.87 18.05 o -4 8 1 89.44 139.21 22.43 o -3 8 1 54.56 52.12 22.55 o -2 8 1 584.54 615.07 33.60 o -1 8 1 2378.86 2496.00 44.44 o 0 8 1 622.86 631.75 25.20 o 1 8 1 99.51 92.22 18.30 o 2 8 1 449.43 449.65 33.58 o 3 8 1 476.88 480.49 34.20 o 4 8 1 25.16 44.51 20.94 o 5 8 1 1.34 4.23 19.51 o 6 8 1 185.42 200.31 24.13 o 7 8 1 465.51 455.81 33.08 o 8 8 1 25.71 29.15 22.40 o 9 8 1 142.53 153.06 42.90 o 10 8 1 4.12 39.41 39.98 o -10 9 1 3.64 15.28 43.30 o -9 9 1 30.26 22.72 41.22 o -8 9 1 42.68 49.38 23.47 o -7 9 1 15.61 25.89 23.00 o -6 9 1 63.30 73.29 22.16 o -5 9 1 13.48 54.77 17.80 o -4 9 1 179.44 163.10 24.95 o -3 9 1 16.19 27.69 20.40 o -2 9 1 922.78 880.07 41.89 o -1 9 1 24.47 12.17 15.39 o 0 9 1 33.83 42.58 26.11 o 1 9 1 7.95 7.52 14.87 o 2 9 1 848.75 925.24 42.04 o 3 9 1 309.08 376.59 29.15 o 4 9 1 33.64 54.50 20.60 o 5 9 1 451.67 441.47 30.39 o 6 9 1 316.50 289.25 28.91 o 7 9 1 7.17 -11.23 22.53 o 9 9 1 156.07 79.27 44.26 o 10 9 1 21.54 2.72 45.08 o -10 10 1 10.81 42.21 38.62 o -9 10 1 60.48 66.24 39.54 o -8 10 1 21.77 27.20 23.17 o -7 10 1 82.53 105.41 24.90 o -6 10 1 62.38 71.29 22.13 o -5 10 1 205.42 203.55 23.49 o -4 10 1 24.78 53.29 20.67 o -3 10 1 141.79 119.21 24.70 o -2 10 1 59.73 44.88 23.24 o -1 10 1 718.23 701.28 48.58 o 0 10 1 350.24 351.96 58.34 o 1 10 1 479.31 505.16 23.71 o 2 10 1 506.75 570.05 35.48 o 3 10 1 0.73 -17.83 20.47 o 4 10 1 169.57 148.66 25.30 o 5 10 1 419.72 393.82 32.10 o 6 10 1 111.10 128.70 22.82 o 7 10 1 1.92 -22.38 22.38 o 8 10 1 113.68 69.48 43.22 o 9 10 1 0.20 12.46 42.21 o -10 11 1 47.06 24.63 47.72 o -9 11 1 4.41 -9.87 41.05 o -8 11 1 72.43 68.49 37.56 o -7 11 1 53.73 3.93 25.37 o -6 11 1 6.54 43.69 20.70 o -5 11 1 0.45 -5.34 21.56 o -4 11 1 115.57 100.66 21.86 o -3 11 1 3.55 31.06 19.95 o -2 11 1 374.39 379.58 31.23 o -1 11 1 0.52 -5.41 14.59 o 0 11 1 399.99 394.24 21.62 o 1 11 1 1072.98 1155.17 31.15 o 2 11 1 2101.06 2306.02 57.17 o 3 11 1 21.19 31.08 19.98 o 4 11 1 20.34 -5.12 21.71 o 5 11 1 65.18 57.07 23.49 o 6 11 1 25.85 18.64 21.86 o 7 11 1 17.82 93.89 19.24 o 8 11 1 4.00 -30.51 40.58 o 9 11 1 6.86 72.62 39.46 o -9 12 1 2.19 20.62 41.61 o -8 12 1 79.71 111.47 40.97 o -7 12 1 17.67 36.00 23.09 o -6 12 1 38.62 30.17 20.42 o -5 12 1 76.27 64.26 23.07 o -4 12 1 167.79 172.81 24.26 o -3 12 1 221.40 259.58 25.52 o -2 12 1 178.28 176.42 24.80 o -1 12 1 677.58 717.39 29.52 o 0 12 1 756.44 775.20 26.52 o 1 12 1 169.16 205.41 42.78 o 2 12 1 1024.64 1037.90 40.48 o 3 12 1 499.98 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