#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212386.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_2212386_Fobs loop_ _publ_author_name 'Faroughi, Masoud' 'Turner, Peter' 'Try, Andrew C.' _publ_section_title ; 1,7-Dibromo-2,8-dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine ; _journal_coeditor_code TK2122 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1045 _journal_page_last o1047 _journal_volume 63 _journal_year 2007 _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 121.921 _cell_angle_gamma 90.000 _cell_length_a 23.5830 _cell_length_b 5.0960 _cell_length_c 14.9070 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file tk2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' act5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.06 _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 2 0 0 19715.02 18846.56 98.86 o 4 0 0 53877.56 50007.48 211.75 o 6 0 0 8472.66 8808.80 40.86 o 8 0 0 16983.33 17338.43 70.60 o 10 0 0 28162.86 28219.35 109.19 o 12 0 0 575.82 595.10 13.19 o 14 0 0 15743.42 15745.08 70.93 o 16 0 0 365.34 327.30 18.12 o 18 0 0 11547.58 11485.62 78.85 o 20 0 0 211.56 214.99 16.24 o 22 0 0 3568.58 3647.02 45.79 o 24 0 0 341.89 378.61 35.66 o 26 0 0 303.24 324.24 35.66 o 1 1 0 167.95 165.89 2.40 o 3 1 0 40711.85 39469.77 130.81 o 5 1 0 4290.21 4300.96 15.85 o 7 1 0 85.67 136.14 4.35 o 9 1 0 8113.43 8107.90 28.19 o 11 1 0 1483.31 1551.20 12.21 o 13 1 0 4165.17 4422.10 26.24 o 15 1 0 6689.74 6846.13 35.33 o 17 1 0 1293.65 1301.26 17.08 o 19 1 0 5859.07 5741.61 47.29 o 21 1 0 33.03 31.89 11.95 o 23 1 0 568.35 558.40 21.04 o 25 1 0 344.93 351.20 20.27 o 0 2 0 4443.12 4114.35 22.47 o 2 2 0 19.16 28.97 2.34 o 4 2 0 12584.41 12883.47 40.99 o 6 2 0 1779.57 1854.46 12.60 o 8 2 0 6363.72 6599.18 27.35 o 10 2 0 2904.86 2814.72 16.76 o 12 2 0 2259.99 2358.43 21.76 o 14 2 0 3327.80 3299.91 27.28 o 16 2 0 180.08 165.69 10.39 o 18 2 0 1267.45 1260.14 21.24 o 20 2 0 332.86 320.02 16.24 o 22 2 0 158.84 173.81 16.04 o 24 2 0 175.45 200.38 16.82 o 1 3 0 13952.14 13200.50 36.83 o 3 3 0 4236.10 4142.41 18.38 o 5 3 0 11905.60 11385.79 41.24 o 7 3 0 134.76 159.78 7.14 o 9 3 0 16990.68 16663.44 64.63 o 11 3 0 5538.09 5249.59 33.00 o 13 3 0 3740.36 3538.74 28.45 o 15 3 0 4241.40 4004.45 32.09 o 17 3 0 1812.58 1791.85 24.03 o 19 3 0 5653.72 5502.52 42.22 o 21 3 0 28.93 30.27 11.95 o 23 3 0 1808.53 1878.88 48.06 o 0 4 0 10685.32 10422.22 52.29 o 2 4 0 90.21 101.91 5.72 o 4 4 0 4104.40 4212.04 25.14 o 6 4 0 2413.46 2420.72 21.89 o 8 4 0 31.09 34.94 7.21 o 10 4 0 1034.30 1036.32 16.95 o 12 4 0 107.80 111.78 9.55 o 14 4 0 2811.05 2684.81 27.47 o 16 4 0 935.25 895.70 19.49 o 18 4 0 939.59 914.66 21.24 o 20 4 0 87.67 108.28 13.38 o 1 5 0 447.16 433.56 11.76 o 3 5 0 180.82 183.69 10.26 o 5 5 0 1302.65 1252.48 20.98 o 7 5 0 203.34 207.26 13.51 o 9 5 0 105.38 103.40 10.13 o 11 5 0 5.81 41.50 12.60 o 13 5 0 234.24 258.19 14.55 o 15 5 0 1.26 6.04 11.95 o 17 5 0 29.05 41.83 18.58 o 0 6 0 994.81 950.06 23.77 o 2 6 0 182.83 199.99 12.21 o 4 6 0 970.26 1013.00 18.77 o 6 6 0 295.87 311.51 14.48 o 8 6 0 1394.12 1344.19 25.66 o 10 6 0 1280.57 1349.71 26.83 o -27 1 1 1156.63 1221.69 27.80 o -25 1 1 1635.44 1637.97 29.10 o -23 1 1 2671.99 2671.37 34.36 o -21 1 1 7323.13 7161.15 53.52 o -19 1 1 1042.27 1038.40 16.24 o -17 1 1 15583.79 15797.37 60.08 o -15 1 1 84.64 99.77 7.14 o -13 1 1 11364.74 11155.79 38.65 o -11 1 1 4230.13 4312.98 19.62 o -9 1 1 11592.65 11550.90 35.01 o -7 1 1 22233.56 22650.05 65.02 o -5 1 1 54075.18 54049.67 154.20 o -3 1 1 63532.15 56447.78 160.24 o -1 1 1 4025.44 4249.26 12.73 o 1 1 1 35748.46 33319.35 122.05 o 3 1 1 107.60 155.24 4.81 o 5 1 1 26104.13 26553.90 82.10 o 7 1 1 14053.32 14197.97 46.05 o 9 1 1 1466.63 1417.91 13.38 o 11 1 1 20275.31 20926.93 66.32 o 13 1 1 42.05 41.70 6.24 o 15 1 1 6477.39 6610.35 35.07 o 17 1 1 527.77 530.66 19.10 o 19 1 1 817.11 803.01 21.30 o 21 1 1 901.45 904.46 23.12 o 23 1 1 434.71 458.82 20.46 o 25 1 1 1567.15 1660.12 51.77 o -26 2 1 1319.27 1291.78 36.57 o -24 2 1 32.82 31.70 15.26 o -22 2 1 3695.84 3629.42 42.02 o -20 2 1 142.59 187.32 12.47 o -18 2 1 6212.69 6093.26 41.11 o -16 2 1 580.54 599.58 15.13 o -14 2 1 11891.50 11807.40 53.59 o -12 2 1 12963.04 12775.77 45.21 o -10 2 1 702.99 836.26 8.31 o -8 2 1 39733.23 40186.39 111.07 o -6 2 1 16647.59 18233.54 51.70 o -4 2 1 33327.29 32136.70 96.45 o -2 2 1 13287.52 12634.24 33.32 o 0 2 1 8865.34 8382.77 23.64 o 2 2 1 23854.90 23362.91 75.73 o 4 2 1 799.25 818.92 8.44 o 6 2 1 13656.62 13106.84 49.43 o 8 2 1 4306.29 4393.06 26.31 o 10 2 1 11351.93 11042.39 48.97 o 12 2 1 3466.39 3517.96 27.47 o 14 2 1 14100.93 14063.07 63.91 o 16 2 1 5066.83 4875.79 36.83 o 18 2 1 844.65 834.64 19.55 o 20 2 1 3738.13 3560.18 41.96 o 22 2 1 388.52 353.80 20.72 o 24 2 1 875.90 858.02 48.00 o -23 3 1 186.54 173.10 14.81 o -21 3 1 102.15 100.29 12.28 o -19 3 1 120.07 122.31 11.56 o -17 3 1 461.19 445.18 15.26 o -15 3 1 93.49 101.46 9.16 o -13 3 1 1968.50 1869.01 20.46 o -11 3 1 234.83 242.14 11.17 o -9 3 1 1065.20 1092.63 14.55 o -7 3 1 401.95 402.90 9.09 o -5 3 1 888.86 984.81 11.24 o -3 3 1 798.64 825.87 8.12 o -1 3 1 364.08 425.37 6.69 o 1 3 1 1009.27 1063.40 8.57 o 3 3 1 56.56 69.95 4.94 o 5 3 1 83.33 137.63 6.04 o 7 3 1 953.43 962.60 14.03 o 9 3 1 164.81 161.21 8.90 o 11 3 1 5365.89 5210.49 33.84 o 13 3 1 711.57 692.91 18.32 o 15 3 1 72.34 75.86 9.87 o 17 3 1 2.61 10.72 10.78 o 19 3 1 39.78 48.26 11.50 o 21 3 1 2.18 10.52 12.15 o -22 4 1 1139.01 1023.98 49.69 o -20 4 1 483.33 527.02 19.16 o -18 4 1 669.13 703.05 19.03 o -16 4 1 1517.64 1513.07 22.41 o -14 4 1 178.56 196.09 11.89 o -12 4 1 3672.00 3450.15 28.64 o -10 4 1 46.33 54.30 7.79 o -8 4 1 2812.30 2669.09 23.19 o -6 4 1 15.71 20.07 6.11 o -4 4 1 4120.34 3956.00 23.58 o -2 4 1 3060.69 2877.01 17.67 o 0 4 1 2693.90 2615.31 16.89 o 2 4 1 6756.35 6521.88 31.63 o 4 4 1 673.52 624.32 13.32 o 6 4 1 11365.57 11025.17 50.99 o 8 4 1 142.98 148.81 9.09 o 10 4 1 4580.87 4365.72 32.35 o 12 4 1 864.56 844.19 17.54 o 14 4 1 881.14 861.79 18.64 o 16 4 1 1564.01 1625.37 24.62 o 18 4 1 25.35 28.06 12.47 o 20 4 1 494.07 527.15 38.13 o -17 5 1 1942.13 2107.84 28.77 o -15 5 1 3.34 13.32 11.24 o -13 5 1 1853.71 1941.37 25.27 o -11 5 1 567.89 566.45 16.37 o -9 5 1 2480.44 2400.58 28.51 o -7 5 1 3070.60 2975.41 30.59 o -5 5 1 1037.70 1000.27 19.23 o -3 5 1 5040.76 4925.87 29.55 o -1 5 1 158.44 148.16 7.27 o 1 5 1 3464.19 3444.24 24.55 o 3 5 1 1648.50 1658.24 23.19 o 5 5 1 1353.42 1281.19 21.24 o 7 5 1 2068.85 2055.94 23.77 o 9 5 1 476.34 447.20 15.20 o 11 5 1 2802.80 2785.94 29.36 o 13 5 1 29.98 36.76 11.04 o 15 5 1 896.00 904.66 21.56 o -10 6 1 0.55 9.35 12.86 o -8 6 1 552.90 552.16 19.29 o -6 6 1 184.20 188.17 11.56 o -4 6 1 8.91 15.00 9.29 o -2 6 1 91.42 98.66 10.07 o 0 6 1 119.34 113.60 10.20 o 2 6 1 146.17 155.89 11.04 o 4 6 1 9.00 12.80 10.65 o 6 6 1 16.75 28.71 11.69 o 8 6 1 95.00 117.63 13.96 o -28 0 2 116.08 135.75 27.54 o -26 0 2 5390.75 5402.69 58.13 o -24 0 2 2628.72 2813.42 41.44 o -22 0 2 12178.35 12251.87 85.41 o -20 0 2 12445.74 12343.13 83.46 o -18 0 2 211.74 214.34 10.39 o -16 0 2 12655.93 12698.35 62.61 o -14 0 2 4745.55 4995.17 34.04 o -12 0 2 24626.29 24294.20 95.09 o -10 0 2 18645.46 18960.29 75.54 o -8 0 2 13495.88 13243.56 54.69 o -6 0 2 48578.65 44004.76 142.25 o -4 0 2 2871.17 3128.31 12.54 o -2 0 2 3688.64 3793.62 20.98 o 0 0 2 6071.50 6948.43 32.74 o 2 0 2 18248.98 19078.57 70.80 o 4 0 2 43575.78 42521.96 176.15 o 6 0 2 26858.76 27967.59 114.25 o 8 0 2 38021.74 40140.28 189.53 o 10 0 2 2390.50 2762.24 23.77 o 12 0 2 23733.86 23829.27 96.32 o 14 0 2 2103.62 2115.89 31.50 o 16 0 2 4475.48 4588.25 46.96 o 18 0 2 1479.47 1494.43 29.88 o 20 0 2 1364.92 1354.26 29.81 o 22 0 2 5429.16 5537.66 84.89 o 24 0 2 10.97 7.99 22.21 o -27 1 2 8.38 24.81 17.54 o -25 1 2 2394.47 2424.61 33.26 o -23 1 2 328.15 335.61 17.86 o -21 1 2 581.97 572.23 19.16 o -19 1 2 312.29 315.60 12.08 o -17 1 2 1943.60 1991.83 19.49 o -15 1 2 4527.05 4607.86 23.71 o -13 1 2 344.23 339.51 7.92 o -11 1 2 12881.30 13507.66 40.60 o -9 1 2 875.95 1005.47 8.18 o -7 1 2 34305.79 35418.49 105.42 o -5 1 2 2786.18 2720.28 10.65 o -3 1 2 41248.01 39713.61 105.29 o -1 1 2 8400.77 8780.93 26.05 o 1 1 2 444.55 474.93 3.70 o 3 1 2 19845.16 20176.08 68.40 o 5 1 2 4114.07 4564.99 20.14 o 7 1 2 8113.34 8266.51 32.54 o 9 1 2 493.64 483.77 10.13 o 11 1 2 1933.86 2058.67 18.38 o 13 1 2 721.37 718.76 13.70 o 15 1 2 1341.50 1343.41 17.15 o 17 1 2 1330.93 1260.73 24.36 o 19 1 2 221.33 212.78 15.20 o 21 1 2 273.46 253.38 16.69 o 23 1 2 143.92 140.10 15.00 o -26 2 2 844.75 825.81 25.07 o -24 2 2 774.34 772.35 24.16 o -22 2 2 9.50 22.73 10.59 o -20 2 2 344.15 354.71 15.39 o -18 2 2 617.35 625.04 16.11 o -16 2 2 4153.42 4048.17 29.94 o -14 2 2 37.83 52.94 6.82 o -12 2 2 1636.53 1718.51 12.28 o -10 2 2 138.44 229.54 5.98 o -8 2 2 5336.14 5463.03 20.33 o -6 2 2 4479.56 4649.89 17.73 o -4 2 2 13.20 24.55 2.21 o -2 2 2 5458.35 5276.55 15.91 o 0 2 2 852.51 844.71 6.63 o 2 2 2 5739.24 5693.87 22.54 o 4 2 2 2279.37 2312.25 13.32 o 6 2 2 492.64 519.69 10.39 o 8 2 2 2638.47 2568.48 20.78 o 10 2 2 0.72 8.77 6.43 o 12 2 2 580.60 617.70 14.87 o 14 2 2 38.79 42.35 9.03 o 16 2 2 929.93 952.14 19.62 o 18 2 2 379.04 402.38 20.53 o 20 2 2 356.69 392.90 20.91 o 22 2 2 35.70 49.82 15.07 o -25 3 2 2077.42 2280.68 51.05 o -23 3 2 8.27 14.03 12.15 o -21 3 2 3540.58 3565.44 34.36 o -19 3 2 1197.18 1173.82 20.59 o -17 3 2 3031.11 2942.48 27.54 o -15 3 2 8761.53 8414.41 44.88 o -13 3 2 2193.32 2243.14 21.63 o -11 3 2 21756.18 20989.09 75.99 o -9 3 2 179.37 186.28 8.64 o -7 3 2 19607.72 19068.64 59.89 o -5 3 2 3765.17 3423.00 15.46 o -3 3 2 16467.50 15672.20 41.57 o -1 3 2 11243.77 10635.46 30.98 o 1 3 2 3021.01 3120.19 18.32 o 3 3 2 20320.31 19820.14 61.38 o 5 3 2 233.67 252.54 10.78 o 7 3 2 8726.55 8382.97 41.24 o 9 3 2 44.14 48.26 7.21 o 11 3 2 7682.98 7355.03 42.35 o 13 3 2 3847.05 3812.58 31.76 o 15 3 2 245.50 231.75 13.77 o 17 3 2 2276.67 2285.48 28.51 o 19 3 2 1.06 13.19 12.34 o 21 3 2 1700.92 1733.52 47.68 o -22 4 2 1005.33 1114.13 27.99 o -20 4 2 905.83 914.40 21.43 o -18 4 2 31.16 28.64 10.26 o -16 4 2 1193.07 1159.47 19.62 o -14 4 2 1604.29 1523.98 20.65 o -12 4 2 1787.09 1737.29 20.65 o -10 4 2 1800.72 1757.29 19.75 o -8 4 2 1324.68 1289.31 16.69 o -6 4 2 5364.20 5189.71 27.60 o -4 4 2 103.05 112.24 5.78 o -2 4 2 2620.59 2501.19 18.45 o 0 4 2 169.48 180.89 8.31 o 2 4 2 1890.68 1893.95 17.02 o 4 4 2 2993.42 2921.44 23.97 o 6 4 2 4620.53 4382.09 30.66 o 8 4 2 8315.06 7968.31 44.30 o 10 4 2 103.98 116.07 9.87 o 12 4 2 948.92 901.67 18.51 o 14 4 2 136.81 164.20 12.28 o 16 4 2 921.69 881.02 20.78 o 18 4 2 748.29 753.64 21.37 o -19 5 2 614.18 603.73 23.45 o -17 5 2 501.51 545.99 18.90 o -15 5 2 814.80 795.80 19.62 o -13 5 2 38.98 31.83 9.81 o -11 5 2 35.35 34.04 9.29 o -9 5 2 30.67 31.24 9.48 o -7 5 2 448.80 434.01 15.26 o -5 5 2 213.83 207.33 10.00 o -3 5 2 7.45 13.70 5.98 o -1 5 2 53.09 57.09 7.27 o 1 5 2 1570.89 1529.57 22.28 o 3 5 2 130.31 113.80 10.52 o 5 5 2 1236.05 1148.04 20.98 o 7 5 2 259.72 268.90 13.58 o 9 5 2 41.19 51.90 10.20 o 11 5 2 7.82 14.22 11.89 o 13 5 2 4.17 17.60 12.28 o 15 5 2 0.54 9.35 22.93 o -12 6 2 1207.52 1167.78 28.90 o -10 6 2 558.66 569.24 19.75 o -8 6 2 475.30 454.15 15.20 o -6 6 2 1073.68 1107.38 19.23 o -4 6 2 1.51 5.85 10.98 o -2 6 2 2606.48 2549.26 26.37 o 0 6 2 841.47 853.02 17.73 o 2 6 2 1833.80 1813.41 23.32 o 4 6 2 1111.33 1135.05 23.51 o 6 6 2 150.71 144.39 13.83 o 8 6 2 732.41 963.77 50.79 o -27 1 3 71.63 92.62 24.55 o -25 1 3 1864.67 1885.05 29.62 o -23 1 3 1584.82 1638.17 26.89 o -21 1 3 808.59 790.28 15.00 o -19 1 3 7493.61 7448.76 38.06 o -17 1 3 190.56 216.42 8.96 o -15 1 3 12395.69 12395.09 42.22 o -13 1 3 7240.36 7542.35 28.32 o -11 1 3 22436.26 23494.18 64.95 o -9 1 3 29896.52 30029.38 85.35 o -7 1 3 25.94 33.78 2.01 o -5 1 3 9843.87 9093.62 25.72 o -3 1 3 2375.50 2410.00 8.57 o -1 1 3 45138.10 42940.96 105.94 o 1 1 3 7002.37 6896.66 19.94 o 3 1 3 18908.43 20212.51 61.58 o 5 1 3 12351.20 12656.72 42.22 o 7 1 3 4535.12 5118.06 25.20 o 9 1 3 11312.75 11545.96 45.27 o 11 1 3 29.61 58.33 6.56 o 13 1 3 4031.30 4093.96 27.47 o 15 1 3 1133.35 1088.60 23.06 o 17 1 3 2538.27 2484.30 38.97 o 19 1 3 2393.46 2340.82 32.09 o 21 1 3 43.25 52.68 13.64 o 23 1 3 308.03 307.75 33.00 o -26 2 3 76.78 79.44 14.74 o -24 2 3 2686.01 2726.25 30.72 o -22 2 3 704.72 721.82 18.97 o -20 2 3 4899.52 4792.46 36.31 o -18 2 3 5851.24 5793.96 37.48 o -16 2 3 1606.91 1576.07 19.03 o -14 2 3 12033.72 12253.95 40.27 o -12 2 3 816.06 854.71 9.48 o -10 2 3 18739.40 18172.03 50.34 o -8 2 3 4140.20 5155.48 19.42 o -6 2 3 19125.26 19477.06 53.59 o -4 2 3 12838.27 11920.35 31.11 o -2 2 3 7795.73 7673.10 20.78 o 0 2 3 37663.37 37469.43 103.08 o 2 2 3 56.75 82.81 3.96 o 4 2 3 13820.38 13728.11 51.25 o 6 2 3 1631.26 1583.09 16.24 o 8 2 3 11957.45 12191.07 52.42 o 10 2 3 4942.10 5063.18 33.26 o 12 2 3 485.11 464.35 14.81 o 14 2 3 4794.80 4708.99 36.89 o 16 2 3 338.44 324.44 16.17 o 18 2 3 3263.44 3158.19 40.66 o 20 2 3 69.96 52.29 14.42 o -25 3 3 160.60 162.71 17.93 o -23 3 3 1.37 16.69 11.69 o -21 3 3 5.43 10.59 10.26 o -19 3 3 106.24 116.72 10.46 o -17 3 3 88.33 79.11 9.03 o -15 3 3 1551.15 1583.61 19.23 o -13 3 3 1860.78 1811.79 19.03 o -11 3 3 2203.75 2224.75 17.21 o -9 3 3 1743.01 1953.97 15.46 o -7 3 3 2.06 10.91 3.83 o -5 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