#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203003.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_2203003_Fobs loop_ _publ_author_name 'Wang, Song-Qing' 'Zeng, Guo' 'Zheng, Xiu-Fang' 'Zhao, Kang' _publ_section_title ; 2,7,12-Tris(2-bromoethoxy)-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononaene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1862 _journal_page_last o1863 _journal_volume 59 _journal_year 2003 _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 98.507 _cell_angle_gamma 90.000 _cell_length_a 14.5846 _cell_length_b 8.3893 _cell_length_c 24.8813 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file ww6126Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030915E in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.65 _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 6668.36 7629.53 377.65 o 4 0 0 66006.95 54542.55 1816.71 o 6 0 0 13926.57 12800.53 362.99 o 8 0 0 3570.93 3569.49 107.27 o 10 0 0 5.74 19.65 49.44 o 12 0 0 18.69 52.21 51.73 o 14 0 0 644.98 970.27 119.11 o 16 0 0 387.21 372.81 121.04 o 18 0 0 439.72 482.23 134.60 o 1 1 0 831.37 903.60 33.85 o 2 1 0 140.52 180.41 9.51 o 3 1 0 260.40 216.19 11.81 o 4 1 0 15.95 0.34 12.30 o 5 1 0 6975.31 6938.10 166.60 o 6 1 0 1314.09 1696.28 42.46 o 7 1 0 3213.09 3184.20 83.58 o 8 1 0 218.16 244.35 22.12 o 9 1 0 1821.41 1815.86 49.80 o 10 1 0 681.99 712.98 31.88 o 11 1 0 2405.77 2278.13 68.50 o 12 1 0 2219.89 2097.80 79.43 o 13 1 0 25.57 43.79 42.01 o 14 1 0 115.97 159.48 45.33 o 15 1 0 104.40 124.23 69.15 o 16 1 0 22.86 49.31 92.48 o 17 1 0 27.67 123.17 76.33 o 0 2 0 9823.98 11500.96 944.61 o 1 2 0 128367.91 88595.11 4349.77 o 2 2 0 19683.92 19309.93 416.31 o 3 2 0 16524.79 18145.83 489.32 o 4 2 0 10897.81 10470.43 272.35 o 5 2 0 40923.26 38273.53 1737.20 o 6 2 0 1439.85 1369.08 37.41 o 7 2 0 1700.05 1774.30 46.51 o 8 2 0 30.23 24.47 22.98 o 9 2 0 2045.94 1930.97 53.20 o 10 2 0 895.00 853.84 41.29 o 11 2 0 32.06 7.67 35.11 o 12 2 0 1050.00 1087.18 62.06 o 13 2 0 27.76 4.81 49.28 o 14 2 0 21.74 29.26 50.61 o 15 2 0 659.88 702.53 55.75 o 16 2 0 146.15 224.40 66.86 o 17 2 0 10.94 89.18 88.62 o 1 3 0 3550.98 3810.13 108.96 o 2 3 0 7204.38 7024.97 174.02 o 3 3 0 4248.95 4630.83 103.28 o 4 3 0 33.67 11.44 12.50 o 5 3 0 14.30 -8.26 17.85 o 6 3 0 5013.04 4666.98 119.32 o 7 3 0 88.27 156.83 28.18 o 8 3 0 69.37 97.44 32.30 o 9 3 0 370.97 450.79 37.52 o 10 3 0 6667.15 6279.74 161.45 o 11 3 0 314.82 264.07 41.62 o 12 3 0 394.18 405.63 52.33 o 13 3 0 20.83 69.28 55.21 o 14 3 0 56.93 31.39 58.24 o 15 3 0 8.38 71.11 58.89 o 16 3 0 0.31 -3.84 54.36 o 17 3 0 3.55 35.99 73.21 o 0 4 0 10539.72 10852.54 309.42 o 1 4 0 14812.26 14126.78 315.15 o 2 4 0 1002.46 872.89 35.87 o 3 4 0 4120.78 4267.64 99.25 o 4 4 0 7208.64 7172.09 147.40 o 5 4 0 5260.24 4686.43 109.13 o 6 4 0 5145.60 5516.20 131.07 o 7 4 0 38.30 51.60 34.55 o 8 4 0 885.69 920.55 46.35 o 9 4 0 282.34 201.53 36.07 o 10 4 0 54.89 45.41 39.99 o 11 4 0 571.47 521.11 46.81 o 12 4 0 3.88 13.60 45.11 o 13 4 0 0.38 75.68 73.32 o 14 4 0 15.99 88.42 59.55 o 15 4 0 242.83 369.01 69.32 o 16 4 0 1.90 17.95 69.37 o 1 5 0 220.70 187.76 18.99 o 2 5 0 161.86 149.15 23.31 o 3 5 0 1328.30 1249.13 38.45 o 4 5 0 1740.52 1636.89 53.10 o 5 5 0 93.81 50.59 27.14 o 6 5 0 1427.88 1254.28 43.41 o 7 5 0 2445.85 2351.11 74.65 o 8 5 0 1018.23 1086.40 50.72 o 9 5 0 2242.68 2067.08 72.16 o 10 5 0 1245.01 1415.69 70.68 o 11 5 0 323.66 281.98 46.66 o 12 5 0 17.38 90.97 48.73 o 13 5 0 136.44 184.66 53.68 o 14 5 0 305.49 353.80 68.06 o 15 5 0 58.68 98.79 105.21 o 0 6 0 6179.29 6034.04 178.80 o 1 6 0 379.88 414.61 25.56 o 2 6 0 2540.95 2373.69 63.40 o 3 6 0 12.30 14.87 29.95 o 4 6 0 3724.60 3492.79 98.31 o 5 6 0 330.78 302.35 34.64 o 6 6 0 1071.28 1036.84 56.49 o 7 6 0 341.21 269.99 47.08 o 8 6 0 5.71 14.33 40.95 o 9 6 0 12.76 -5.20 67.65 o 10 6 0 825.68 715.21 55.39 o 11 6 0 51.45 107.39 48.82 o 12 6 0 117.76 178.17 53.24 o 13 6 0 124.29 163.87 56.16 o 14 6 0 10.24 93.39 68.39 o 1 7 0 478.09 476.36 30.98 o 2 7 0 939.38 866.78 39.54 o 3 7 0 473.17 494.61 38.44 o 4 7 0 108.99 134.41 38.20 o 5 7 0 3996.20 3815.88 109.48 o 6 7 0 383.77 340.63 49.33 o 7 7 0 115.31 107.34 53.64 o 8 7 0 224.58 177.75 51.84 o 9 7 0 193.48 203.50 54.24 o 10 7 0 432.71 387.20 60.64 o 11 7 0 158.17 209.56 60.60 o 12 7 0 13.03 103.72 59.36 o 13 7 0 38.89 82.46 61.69 o 0 8 0 351.49 350.54 80.37 o 1 8 0 1271.07 1200.63 82.40 o 2 8 0 26.93 29.22 46.29 o 3 8 0 62.08 78.98 47.94 o 4 8 0 202.30 224.51 52.26 o 5 8 0 1336.59 1212.64 99.25 o 6 8 0 0.90 97.32 68.47 o 7 8 0 10.19 81.61 101.68 o 8 8 0 60.79 119.48 71.89 o 9 8 0 158.49 148.39 69.68 o 10 8 0 2.81 136.14 80.96 o 11 8 0 90.27 119.61 83.46 o 1 9 0 30.10 91.10 67.53 o 2 9 0 419.44 411.91 73.34 o 3 9 0 1088.51 1026.37 83.78 o 4 9 0 1.35 44.54 71.21 o 5 9 0 144.52 97.07 75.85 o 6 9 0 232.21 246.40 76.61 o 7 9 0 0.92 30.34 80.62 o 8 9 0 8.41 44.72 76.53 o 9 9 0 53.75 164.30 85.07 o 0 10 0 10.99 23.24 109.42 o 1 10 0 80.94 131.10 78.29 o 2 10 0 83.72 155.16 82.03 o 3 10 0 2.20 118.14 123.95 o 4 10 0 23.01 155.90 132.66 o 5 10 0 80.08 86.18 135.57 o -17 0 1 311.33 558.73 128.79 o -15 0 1 1664.08 1636.49 133.63 o -13 0 1 1422.95 1427.89 66.97 o -11 0 1 5807.95 5976.85 211.62 o -9 0 1 1942.88 1944.55 64.47 o -7 0 1 24.10 56.82 28.85 o -5 0 1 84.19 63.50 19.03 o -3 0 1 42096.24 35563.79 1185.47 o 3 0 1 78559.25 58720.55 2801.40 o 5 0 1 26881.94 24729.01 1125.21 o 7 0 1 27066.46 25747.75 727.95 o 9 0 1 6828.58 6314.25 182.56 o 11 0 1 788.25 728.26 55.97 o 13 0 1 594.80 534.19 64.91 o 15 0 1 9.55 52.29 95.87 o 17 0 1 42.19 91.02 121.04 o -18 1 1 408.03 388.24 90.19 o -17 1 1 150.32 215.41 81.95 o -16 1 1 0.35 62.32 77.33 o -15 1 1 228.23 178.18 61.16 o -14 1 1 704.07 656.04 57.16 o -13 1 1 369.72 426.38 52.56 o -12 1 1 134.09 198.67 46.29 o -11 1 1 183.01 235.81 32.23 o -10 1 1 910.84 873.80 34.66 o -9 1 1 42.01 53.77 20.64 o -8 1 1 2292.21 2243.64 56.69 o -7 1 1 81.31 47.30 21.22 o -6 1 1 14240.45 14403.10 342.18 o -5 1 1 1639.76 1957.58 51.40 o -4 1 1 4188.51 4137.15 100.53 o -3 1 1 33339.98 31242.89 738.73 o -2 1 1 5799.88 5973.73 201.49 o -1 1 1 139.71 93.86 7.79 o 0 1 1 3657.22 3329.27 117.43 o 1 1 1 7081.47 7433.56 260.53 o 2 1 1 6409.73 7131.10 246.65 o 3 1 1 1059.18 1320.68 31.69 o 4 1 1 10696.72 11029.59 239.03 o 5 1 1 1878.47 2085.43 49.70 o 6 1 1 777.81 668.56 23.20 o 7 1 1 254.75 318.38 21.31 o 8 1 1 7103.41 7019.34 156.13 o 9 1 1 3168.07 3240.55 78.09 o 10 1 1 2393.18 2415.94 62.60 o 11 1 1 15.10 8.10 32.20 o 12 1 1 3182.64 3063.66 90.28 o 13 1 1 4484.53 4319.51 136.31 o 14 1 1 1246.00 1249.31 66.61 o 15 1 1 289.26 381.52 81.48 o 16 1 1 465.67 409.94 79.82 o 17 1 1 44.01 118.50 80.88 o -17 2 1 4.31 63.01 83.12 o -16 2 1 894.88 1094.55 63.95 o -15 2 1 217.51 282.73 60.34 o -14 2 1 546.39 643.89 61.39 o -13 2 1 197.81 249.52 51.15 o -12 2 1 2986.87 3021.85 102.16 o -11 2 1 143.52 134.36 35.58 o -10 2 1 357.98 439.82 35.33 o -9 2 1 22.26 35.67 25.48 o -8 2 1 1037.97 1058.77 34.93 o -7 2 1 990.87 1064.97 37.22 o -6 2 1 384.30 313.77 21.48 o -5 2 1 3234.45 3666.21 130.52 o -4 2 1 49.55 31.47 19.50 o -3 2 1 27323.38 27813.69 748.55 o -2 2 1 60026.83 49476.09 1185.30 o -1 2 1 10808.21 10522.38 257.79 o 0 2 1 34.25 35.88 11.77 o 1 2 1 504.90 525.57 18.04 o 2 2 1 47136.11 42017.82 903.57 o 3 2 1 19034.25 17551.78 378.22 o 4 2 1 38457.71 36351.78 868.99 o 5 2 1 1238.26 1302.32 40.32 o 6 2 1 3333.86 3789.94 87.14 o 7 2 1 5186.83 5166.02 116.92 o 8 2 1 17648.42 17544.37 381.46 o 9 2 1 91.26 61.83 25.59 o 10 2 1 2.58 -7.83 32.55 o 11 2 1 5.56 44.31 36.56 o 12 2 1 241.05 239.97 46.05 o 13 2 1 9.96 32.03 47.09 o 14 2 1 6.24 21.29 43.55 o 15 2 1 39.97 85.39 61.71 o 16 2 1 0.24 -38.80 61.45 o 17 2 1 0.92 124.04 88.67 o -17 3 1 95.34 216.18 58.49 o -16 3 1 1.17 39.98 62.11 o -15 3 1 163.92 239.81 61.30 o -14 3 1 65.34 94.95 58.47 o -13 3 1 173.65 326.28 54.92 o -12 3 1 957.49 1040.05 52.83 o -11 3 1 94.88 31.58 38.28 o -10 3 1 126.01 167.77 38.04 o -9 3 1 605.72 756.72 38.91 o -8 3 1 857.93 907.75 41.21 o -7 3 1 5090.70 5056.87 180.13 o -6 3 1 15.76 70.54 30.86 o -5 3 1 1046.13 1178.47 38.51 o -4 3 1 738.54 774.95 29.61 o -3 3 1 3668.72 3473.94 79.03 o -2 3 1 666.75 520.80 20.34 o -1 3 1 1.88 11.71 13.73 o 0 3 1 305.58 347.75 16.18 o 1 3 1 12541.75 12622.87 310.06 o 2 3 1 24.64 22.00 15.91 o 3 3 1 1103.85 1099.60 31.09 o 4 3 1 2879.55 2960.88 63.74 o 5 3 1 12514.20 12517.95 251.20 o 6 3 1 180.12 222.54 32.87 o 7 3 1 2238.45 2405.60 60.96 o 8 3 1 612.60 614.95 37.53 o 9 3 1 9200.36 9162.28 228.65 o 10 3 1 38.00 19.79 33.29 o 11 3 1 10.15 -38.42 38.42 o 12 3 1 594.87 713.63 56.71 o 13 3 1 2409.67 2180.48 86.13 o 14 3 1 265.51 198.84 56.43 o 15 3 1 19.24 20.56 53.07 o 16 3 1 16.03 91.08 67.28 o 17 3 1 331.60 302.29 68.92 o -16 4 1 284.25 360.26 69.54 o -15 4 1 965.88 1076.42 74.91 o -14 4 1 98.18 147.26 56.64 o -13 4 1 46.49 190.95 58.96 o -12 4 1 122.48 158.05 47.60 o -11 4 1 21.33 -3.92 39.22 o -10 4 1 6.32 -39.78 39.78 o -9 4 1 1251.28 1417.27 55.73 o -8 4 1 336.13 321.46 35.77 o -7 4 1 69.92 14.89 34.73 o -6 4 1 9528.61 10147.25 249.09 o -5 4 1 2011.65 2386.25 67.22 o -4 4 1 4816.13 4863.72 110.11 o -3 4 1 9570.51 10206.14 252.28 o -2 4 1 9260.04 8889.08 220.78 o -1 4 1 1506.42 1706.03 48.77 o 0 4 1 897.84 755.24 28.56 o 1 4 1 1133.08 1202.76 51.37 o 2 4 1 19507.40 19334.06 473.52 o 3 4 1 16705.58 18000.31 400.30 o 4 4 1 19140.83 18183.57 404.18 o 5 4 1 5.73 -13.05 24.76 o 6 4 1 2390.80 2094.00 57.03 o 7 4 1 3368.45 3653.27 100.29 o 8 4 1 2142.81 1926.46 63.78 o 9 4 1 355.18 317.78 39.94 o 10 4 1 3.90 0.68 37.56 o 11 4 1 111.01 142.91 43.46 o 12 4 1 19.89 47.70 43.63 o 13 4 1 278.99 392.86 58.89 o 14 4 1 2.97 79.66 55.09 o 15 4 1 57.47 121.22 63.54 o 16 4 1 0.33 46.24 54.64 o -15 5 1 9.93 122.89 65.96 o -14 5 1 109.90 185.10 62.60 o -13 5 1 8.77 49.30 49.20 o -12 5 1 41.17 71.30 47.29 o -11 5 1 322.34 405.90 47.51 o -10 5 1 274.27 405.66 45.88 o -9 5 1 89.73 91.98 40.91 o -8 5 1 362.14 326.48 42.84 o -7 5 1 2940.40 2706.02 83.07 o -6 5 1 36.28 30.19 27.03 o -5 5 1 106.18 112.14 28.31 o -4 5 1 24.99 7.87 31.56 o -3 5 1 1013.10 806.89 33.72 o -2 5 1 2464.76 2538.59 70.24 o -1 5 1 218.00 212.10 20.58 o 0 5 1 4768.43 4879.66 110.78 o 1 5 1 728.33 747.17 26.56 o 2 5 1 1024.45 943.80 33.37 o 3 5 1 735.04 729.89 29.23 o 4 5 1 4384.98 4258.61 114.14 o 5 5 1 1.60 6.75 27.68 o 6 5 1 3764.35 3672.61 91.45 o 7 5 1 487.99 465.21 42.05 o 8 5 1 1959.16 1789.05 64.31 o 9 5 1 587.26 500.81 43.40 o 10 5 1 932.87 910.40 62.11 o 11 5 1 13.78 42.45 44.90 o 12 5 1 1447.34 1299.79 64.21 o 13 5 1 679.63 810.07 58.12 o 14 5 1 158.40 227.69 67.71 o 15 5 1 0.93 -39.49 83.53 o -14 6 1 59.76 133.98 63.64 o -13 6 1 18.95 59.36 54.50 o -12 6 1 27.46 76.64 50.46 o -11 6 1 212.62 320.22 51.68 o -10 6 1 2.92 31.37 47.90 o -9 6 1 19.76 47.20 62.20 o -8 6 1 1328.96 1285.62 59.72 o -7 6 1 3314.27 2747.40 98.17 o -6 6 1 50.68 48.78 43.59 o -5 6 1 169.77 145.82 33.49 o -4 6 1 83.78 121.06 39.98 o -3 6 1 1012.23 886.30 42.14 o -2 6 1 13.41 -18.59 24.99 o -1 6 1 6971.33 6637.08 137.58 o 0 6 1 21.41 18.18 21.78 o 1 6 1 3029.83 3044.39 69.04 o 2 6 1 841.12 889.71 35.62 o 3 6 1 12572.75 11266.07 285.95 o 4 6 1 501.02 472.91 36.96 o 5 6 1 147.75 148.12 32.04 o 6 6 1 879.38 934.18 58.10 o 7 6 1 2534.38 2245.75 86.31 o 8 6 1 43.52 50.32 44.04 o 9 6 1 449.00 444.72 48.97 o 10 6 1 136.52 213.18 51.15 o 11 6 1 782.12 764.93 58.11 o 12 6 1 103.93 165.87 52.78 o 13 6 1 71.36 135.12 53.92 o 14 6 1 61.23 226.27 70.84 o -13 7 1 38.04 77.73 64.30 o -12 7 1 37.82 126.16 57.00 o -11 7 1 34.24 98.30 59.61 o -10 7 1 170.92 173.83 55.35 o -9 7 1 24.21 93.77 52.96 o -8 7 1 232.96 236.50 53.01 o -7 7 1 760.18 545.72 56.17 o -6 7 1 1828.22 1811.30 78.86 o -5 7 1 326.48 339.93 38.83 o -4 7 1 7.10 -13.96 34.87 o -3 7 1 413.77 379.42 49.43 o -2 7 1 337.85 378.40 52.66 o -1 7 1 1486.74 1493.99 48.40 o 0 7 1 18.90 88.28 29.69 o 1 7 1 52.05 68.46 28.66 o 2 7 1 2.00 -7.24 30.50 o 3 7 1 84.28 64.87 35.71 o 4 7 1 818.68 778.08 43.75 o 5 7 1 1213.75 1223.16 64.15 o 6 7 1 0.57 -28.89 49.30 o 7 7 1 0.92 -36.80 49.33 o 8 7 1 801.76 811.61 60.23 o 9 7 1 182.06 263.78 57.34 o 10 7 1 300.15 262.60 58.50 o 11 7 1 50.06 130.67 54.95 o 12 7 1 335.98 387.04 61.82 o 13 7 1 265.38 158.72 63.44 o -11 8 1 4.00 53.84 65.72 o -10 8 1 50.25 105.72 59.06 o -9 8 1 67.35 120.27 59.72 o -8 8 1 5.72 11.16 57.78 o -7 8 1 155.79 164.01 54.66 o -6 8 1 88.15 51.87 53.78 o -5 8 1 1389.17 1323.85 70.24 o -4 8 1 589.57 561.21 54.04 o -3 8 1 264.00 263.93 50.03 o -2 8 1 225.72 203.95 48.03 o -1 8 1 287.08 277.19 49.88 o 0 8 1 594.94 492.29 62.82 o 1 8 1 5.90 -15.22 58.99 o 2 8 1 1868.46 1747.63 77.69 o 3 8 1 95.50 62.63 47.67 o 4 8 1 16.02 -13.01 48.77 o 5 8 1 122.55 168.02 94.41 o 6 8 1 22.27 103.02 71.96 o 7 8 1 3.36 8.97 71.66 o 8 8 1 757.90 672.32 85.47 o 9 8 1 1.21 60.13 78.42 o 10 8 1 44.51 86.99 74.45 o 11 8 1 11.13 -2.38 81.80 o -9 9 1 31.33 106.87 84.61 o -8 9 1 28.79 56.64 82.03 o -7 9 1 117.48 161.99 81.74 o -6 9 1 0.80 117.24 74.48 o -5 9 1 109.78 103.42 77.01 o -4 9 1 107.49 146.64 107.49 o -3 9 1 8.73 61.86 71.00 o -2 9 1 0.30 35.89 62.63 o -1 9 1 303.37 326.32 67.38 o 0 9 1 131.40 133.25 68.46 o 1 9 1 602.70 471.31 73.41 o 2 9 1 46.50 125.38 68.51 o 3 9 1 282.50 253.76 71.89 o 4 9 1 137.02 77.78 72.36 o 5 9 1 194.55 270.45 102.64 o 6 9 1 97.34 144.18 79.30 o 7 9 1 4.68 109.51 81.74 o 8 9 1 0.65 83.21 82.72 o 9 9 1 308.61 382.49 118.14 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