#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200842.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_2200842_Fobs loop_ _publ_author_name '\,Celik, \.Ismail' 'Tutar, Ahmet' 'Akkurt, Mehmet' '\"Ozcan, Yusuf' '\,Cakmak, Osman' _publ_section_title ; 5,7,7,8,10-Pentabromo-7,8-dihydrobenzocyclooctene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o314 _journal_page_last o316 _journal_volume 58 _journal_year 2002 _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 112.957 _cell_angle_gamma 90.000 _cell_length_a 11.7270 _cell_length_b 11.2500 _cell_length_c 12.1040 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8224 _[local]_cod_data_source_file bt6114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' isk2 in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.75 _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 9.11 166.74 27.48 o 4 0 0 38515.36 41326.94 1969.34 o 6 0 0 20343.63 18825.72 1470.29 o 8 0 0 9640.27 9804.03 390.61 o 10 0 0 586.98 565.01 172.75 o 12 0 0 804.77 827.23 388.53 o 1 1 0 1918.03 1898.82 60.71 o 2 1 0 794.57 882.03 93.27 o 3 1 0 17005.16 17884.56 869.55 o 4 1 0 5410.37 5172.27 329.49 o 5 1 0 7531.02 7384.44 237.42 o 6 1 0 6620.89 6986.02 180.29 o 7 1 0 198.57 -30.11 224.76 o 8 1 0 330.86 25.48 197.40 o 9 1 0 643.92 1008.78 171.09 o 10 1 0 3363.46 3242.98 193.07 o 11 1 0 2302.28 2558.56 246.50 o 12 1 0 68.53 -545.27 545.27 o 13 1 0 76.35 -686.93 686.93 o 0 2 0 2530.61 2691.16 77.80 o 1 2 0 21188.52 19520.78 135.81 o 2 2 0 24269.45 24116.90 210.52 o 3 2 0 19337.04 19408.89 243.52 o 4 2 0 2161.21 2012.81 76.97 o 5 2 0 32.86 52.84 122.03 o 6 2 0 0.88 -188.08 188.08 o 7 2 0 1209.67 1276.10 96.38 o 8 2 0 4483.02 4309.01 183.83 o 9 2 0 19.61 -9.01 229.32 o 10 2 0 3.82 -365.20 365.20 o 11 2 0 171.28 265.76 798.82 o 12 2 0 77.66 -127.98 304.43 o 1 3 0 1798.50 1660.22 71.53 o 2 3 0 2071.70 2154.77 42.36 o 3 3 0 3975.61 4140.56 127.73 o 4 3 0 280.65 299.16 43.68 o 5 3 0 2055.56 2171.68 63.88 o 6 3 0 2489.95 2441.94 82.92 o 7 3 0 257.97 398.46 120.85 o 8 3 0 47.97 -51.38 258.86 o 9 3 0 649.40 398.49 149.15 o 10 3 0 1236.67 1315.32 155.59 o 11 3 0 1468.70 1631.50 203.23 o 12 3 0 389.45 -114.00 461.74 o 0 4 0 95778.22 89991.98 541.01 o 1 4 0 324.83 279.31 29.34 o 2 4 0 715.50 828.31 60.96 o 3 4 0 2870.29 2979.09 66.13 o 4 4 0 12430.98 12239.98 206.39 o 5 4 0 5367.32 5608.58 130.01 o 6 4 0 5040.41 5099.57 97.29 o 7 4 0 1091.50 1088.17 87.91 o 8 4 0 3367.06 3201.25 132.93 o 9 4 0 327.30 393.85 294.38 o 10 4 0 100.62 311.39 157.09 o 11 4 0 956.59 79.96 367.75 o 12 4 0 304.64 186.59 264.11 o 1 5 0 677.76 717.61 37.65 o 2 5 0 1163.19 1236.05 82.70 o 3 5 0 810.31 796.95 44.85 o 4 5 0 1112.19 1113.49 54.13 o 5 5 0 1940.10 1868.65 68.01 o 6 5 0 5766.81 5857.09 127.19 o 7 5 0 818.84 774.50 101.97 o 8 5 0 3101.66 2627.28 166.48 o 9 5 0 810.74 1049.85 118.39 o 10 5 0 1057.53 1058.64 155.58 o 11 5 0 210.82 200.21 208.27 o 12 5 0 19.82 13.09 407.20 o 0 6 0 243.88 284.96 57.10 o 1 6 0 2800.99 2699.76 87.28 o 2 6 0 3947.76 3909.12 79.65 o 3 6 0 40323.51 40144.52 537.68 o 4 6 0 3968.69 3844.55 135.71 o 5 6 0 1183.74 1074.86 67.98 o 6 6 0 157.31 87.64 104.62 o 7 6 0 2885.74 2950.36 114.78 o 8 6 0 5.88 49.69 120.21 o 9 6 0 359.16 280.66 160.32 o 10 6 0 477.59 416.59 151.65 o 11 6 0 295.85 80.49 212.18 o 1 7 0 2745.53 2733.48 61.34 o 2 7 0 5725.47 5781.26 121.63 o 3 7 0 80.67 -65.24 115.75 o 4 7 0 1.20 -77.33 77.33 o 5 7 0 40.74 -55.26 159.22 o 6 7 0 16.95 -31.59 174.12 o 7 7 0 1378.03 1536.35 92.31 o 8 7 0 1042.67 1024.22 103.93 o 9 7 0 115.54 -265.55 459.68 o 10 7 0 327.81 48.35 190.56 o 11 7 0 16.66 -354.10 354.10 o 0 8 0 1032.82 1132.53 83.94 o 1 8 0 1269.92 1245.48 60.71 o 2 8 0 2822.51 2921.44 211.08 o 3 8 0 458.76 531.56 124.37 o 4 8 0 4.13 -93.00 93.00 o 5 8 0 3586.98 3416.89 100.18 o 6 8 0 11.51 -193.09 193.09 o 7 8 0 68.04 -72.15 111.23 o 8 8 0 635.26 787.52 224.89 o 9 8 0 361.24 221.88 132.12 o 10 8 0 96.22 16.86 388.01 o 1 9 0 12.50 10.08 86.54 o 2 9 0 225.56 173.27 90.29 o 3 9 0 590.89 654.35 77.10 o 4 9 0 225.01 197.37 104.41 o 5 9 0 73.93 11.55 123.08 o 6 9 0 618.24 722.05 235.57 o 7 9 0 8.86 70.67 201.01 o 8 9 0 679.06 742.17 119.62 o 9 9 0 321.09 331.17 221.78 o 0 10 0 357.08 34.17 214.20 o 1 10 0 18.73 -55.71 83.73 o 2 10 0 287.75 357.76 68.50 o 3 10 0 4185.59 4136.86 97.43 o 4 10 0 2032.88 2033.30 121.58 o 5 10 0 456.30 413.01 93.34 o 6 10 0 0.04 -183.14 183.14 o 7 10 0 596.15 618.67 202.15 o 8 10 0 463.65 347.48 710.93 o 1 11 0 158.89 10.04 102.31 o 2 11 0 484.50 556.38 93.49 o 3 11 0 17.13 -42.84 106.78 o 4 11 0 27.91 30.87 176.18 o 5 11 0 3.84 6.53 117.87 o 6 11 0 0.26 -87.68 199.32 o 7 11 0 171.76 50.75 145.96 o 0 12 0 2.92 -7.55 227.60 o 1 12 0 533.85 513.23 87.28 o 2 12 0 79.15 38.51 171.91 o 3 12 0 0.92 -37.95 173.43 o 4 12 0 45.58 -69.16 91.92 o 5 12 0 263.35 199.03 121.63 o 6 12 0 198.01 234.95 103.19 o 1 13 0 5.22 -71.22 107.36 o 2 13 0 61.97 90.16 173.96 o 3 13 0 97.43 -0.40 181.48 o 4 13 0 142.31 111.92 183.01 o -13 0 1 0.51 -264.62 383.43 o -11 0 1 292.84 218.58 301.21 o -9 0 1 34.30 329.01 501.50 o -7 0 1 637.18 778.55 150.21 o -5 0 1 677.34 620.08 101.87 o -3 0 1 20003.30 21638.67 397.79 o 1 0 1 3150.35 2916.42 73.08 o 3 0 1 7082.17 6613.47 149.28 o 5 0 1 24709.45 25025.29 507.71 o 7 0 1 76.99 -99.59 288.99 o 9 0 1 1063.30 74.33 523.92 o 11 0 1 10.34 -389.62 710.62 o -13 1 1 175.78 -802.94 802.94 o -12 1 1 3.54 -534.15 691.24 o -11 1 1 234.41 234.69 579.57 o -10 1 1 98.33 139.97 470.33 o -9 1 1 697.81 863.44 227.84 o -8 1 1 3379.24 3441.94 187.67 o -7 1 1 256.22 69.39 282.80 o -6 1 1 4185.04 4240.17 131.48 o -5 1 1 232.36 308.52 78.55 o -4 1 1 21980.92 21495.04 375.84 o -3 1 1 1512.33 1387.47 57.09 o -2 1 1 7572.97 7007.17 153.36 o -1 1 1 522.30 547.65 22.40 o 0 1 1 1156.54 1096.39 30.97 o 1 1 1 2750.22 2826.55 78.67 o 2 1 1 134.90 128.32 31.54 o 3 1 1 38583.67 43262.11 564.16 o 4 1 1 11851.13 11611.52 286.25 o 5 1 1 12956.50 12676.74 341.05 o 6 1 1 214.22 222.35 143.14 o 7 1 1 645.59 712.96 169.10 o 8 1 1 10807.87 10909.94 359.62 o 9 1 1 3221.35 3065.98 309.07 o 10 1 1 0.27 -52.46 643.31 o 11 1 1 304.47 110.00 389.43 o 12 1 1 792.32 -337.57 1003.98 o -13 2 1 259.68 879.04 449.99 o -12 2 1 161.86 329.08 685.63 o -11 2 1 3951.73 3492.11 331.93 o -10 2 1 608.42 586.38 215.44 o -9 2 1 290.94 600.95 198.78 o -8 2 1 20.50 -111.50 304.19 o -7 2 1 44546.17 45673.89 746.21 o -6 2 1 770.76 621.25 92.30 o -5 2 1 25993.16 27043.53 453.74 o -4 2 1 1995.78 2111.14 70.49 o -3 2 1 106768.77 100278.30 632.34 o -2 2 1 4954.24 5017.51 140.31 o -1 2 1 9689.10 9651.90 155.48 o 0 2 1 677.29 629.11 25.92 o 1 2 1 7593.59 8353.25 142.17 o 2 2 1 7393.66 7518.94 155.05 o 3 2 1 39869.20 39520.21 398.44 o 4 2 1 2748.81 2693.88 84.30 o 5 2 1 11307.95 11914.25 271.65 o 6 2 1 316.70 242.71 132.28 o 7 2 1 7.93 154.62 344.56 o 8 2 1 1217.85 914.91 253.52 o 9 2 1 163.59 -88.60 540.12 o 10 2 1 16.51 -178.70 661.10 o 11 2 1 115.24 -90.75 762.20 o 12 2 1 34.60 -74.93 972.08 o -13 3 1 157.32 0.00 867.25 o -12 3 1 1.84 -327.20 661.82 o -11 3 1 666.46 534.91 286.61 o -10 3 1 111.42 67.19 474.33 o -9 3 1 476.67 278.07 190.51 o -8 3 1 853.91 791.89 149.23 o -7 3 1 18.53 104.15 247.34 o -6 3 1 599.10 622.23 94.46 o -5 3 1 335.47 333.08 73.03 o -4 3 1 16829.77 17132.94 331.43 o -3 3 1 5505.69 5574.29 130.87 o -2 3 1 25882.87 24896.82 301.00 o -1 3 1 32504.85 29877.51 300.07 o 0 3 1 7375.43 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4433.36 4612.43 131.72 o 3 7 1 4566.68 4624.00 140.91 o 4 7 1 161.53 154.65 85.68 o 5 7 1 527.06 447.47 110.50 o 6 7 1 1474.74 1297.66 133.94 o 7 7 1 1569.81 1480.79 135.59 o 8 7 1 487.41 -40.38 331.59 o 9 7 1 0.03 -132.05 389.34 o 10 7 1 95.15 -353.62 478.78 o -10 8 1 1644.89 1950.46 222.00 o -9 8 1 3.26 -377.83 377.83 o -8 8 1 1244.29 1153.27 168.25 o -7 8 1 1203.04 1033.64 135.89 o -6 8 1 2760.21 3053.78 134.29 o -5 8 1 89.59 122.42 234.45 o -4 8 1 4729.42 4661.96 143.22 o -3 8 1 581.83 667.83 89.50 o -2 8 1 1060.03 1092.56 89.48 o -1 8 1 2812.67 2843.26 96.62 o 0 8 1 11197.32 11929.29 326.55 o 1 8 1 3501.36 3351.04 101.96 o 2 8 1 13.56 -178.71 178.71 o 3 8 1 121.66 32.25 100.27 o 4 8 1 222.84 85.31 106.30 o 5 8 1 31.70 62.33 223.43 o 6 8 1 252.98 367.22 114.69 o 7 8 1 2161.85 1920.71 162.24 o 8 8 1 253.17 275.76 170.56 o 9 8 1 128.78 -413.12 413.12 o 10 8 1 18.01 212.99 518.88 o -10 9 1 66.26 498.46 198.21 o -9 9 1 12.16 24.30 360.84 o -8 9 1 10.75 -163.12 163.12 o -7 9 1 926.90 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