#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214993.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_2214993_Fobs loop_ _publ_author_name 'Ko\,sar, Ba\,sak' 'Karaarslan, Muhsin' 'Demircan, Ayd\?in' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 3a-Bromoperhydro-2,6a-epoxyoxireno[e][2]benzofuran ; _journal_coeditor_code BT2437 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3691 _journal_volume 63 _journal_year 2007 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9963 _cell_length_b 7.9963 _cell_length_c 25.7929 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8429 _[local]_cod_data_source_file bt2437Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHAYDEM8_DENE\ORHAYDEM8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.46 _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+3/4' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+1/4' 'y, x, -z' 'y+1/2, -x+1/2, z+3/4' '-y+1/2, x+1/2, z+1/4' '-y, -x, -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 1 0 36996.09 40494.96 3401.01 o 0 2 0 6080.47 5833.39 292.79 o 1 2 0 1139.69 1121.48 61.12 o 2 2 0 2317.46 2133.46 301.44 o 1 3 0 5225.70 4770.67 206.84 o 2 3 0 3507.51 3208.01 178.23 o 3 3 0 104.69 117.01 31.15 o 0 4 0 897.66 897.58 83.94 o 1 4 0 4579.48 4616.80 156.06 o 2 4 0 887.05 915.26 52.61 o 3 4 0 2477.25 2638.70 327.99 o 4 4 0 140.29 196.76 26.70 o 1 5 0 141.12 151.78 14.63 o 2 5 0 6583.91 6709.14 392.26 o 3 5 0 1013.70 1017.48 129.22 o 4 5 0 54.43 38.65 28.55 o 5 5 0 22.50 39.02 27.58 o 0 6 0 28.89 28.69 19.28 o 1 6 0 1123.45 1186.60 32.90 o 2 6 0 1217.29 1350.61 95.48 o 3 6 0 115.98 68.32 16.01 o 4 6 0 197.93 186.29 46.99 o 5 6 0 73.83 80.60 30.14 o 6 6 0 341.98 466.23 251.87 o 1 7 0 3.25 21.67 16.24 o 2 7 0 148.45 141.31 25.56 o 3 7 0 193.38 256.61 42.03 o 4 7 0 196.06 198.13 51.09 o 5 7 0 130.28 157.61 41.66 o 6 7 0 1.58 5.34 16.63 o 0 8 0 319.63 362.85 25.05 o 1 8 0 338.97 347.22 62.53 o 2 8 0 99.04 75.60 16.17 o 3 8 0 282.43 262.34 47.60 o 4 8 0 0.42 0.05 14.29 o 5 8 0 0.80 -28.31 15.05 o 1 9 0 217.56 235.02 36.31 o 2 9 0 170.61 112.21 19.84 o 3 9 0 18.18 23.25 29.63 o 0 1 1 1192.65 1291.87 53.23 o 1 1 1 1310.33 1614.83 80.01 o -1 2 1 8998.83 9380.28 736.59 o 0 2 1 1886.87 1896.56 37.22 o 1 2 1 8679.72 8486.56 413.47 o 2 2 1 22370.75 22412.56 1935.06 o -2 3 1 762.57 808.43 59.69 o -1 3 1 51.57 58.64 14.27 o 0 3 1 14917.79 14926.13 244.16 o 1 3 1 36.91 32.57 15.83 o 2 3 1 764.74 680.88 25.60 o 3 3 1 3290.51 3428.32 302.70 o -3 4 1 3430.59 3498.64 354.21 o -2 4 1 861.33 794.91 46.89 o -1 4 1 2335.31 2248.11 75.47 o 0 4 1 10251.96 9683.25 407.97 o 1 4 1 2273.30 2288.06 67.71 o 2 4 1 828.10 742.78 38.97 o 3 4 1 3506.92 3641.08 253.38 o 4 4 1 1328.43 1535.28 184.20 o -4 5 1 179.13 209.32 79.59 o -3 5 1 207.71 248.85 40.28 o -2 5 1 847.54 927.86 41.34 o -1 5 1 3646.94 3587.70 62.47 o 0 5 1 117.57 120.08 14.35 o 1 5 1 3677.04 3500.15 90.47 o 2 5 1 828.64 829.13 44.77 o 3 5 1 203.79 198.21 15.98 o 4 5 1 173.65 182.11 63.10 o 5 5 1 1141.16 1355.15 294.56 o -5 6 1 548.02 761.17 212.49 o -4 6 1 91.03 111.69 31.80 o -3 6 1 272.63 315.98 39.67 o -2 6 1 844.03 823.62 52.68 o -1 6 1 93.21 103.31 13.79 o 0 6 1 105.00 116.66 16.29 o 1 6 1 88.47 95.42 16.43 o 2 6 1 898.12 852.62 83.02 o 3 6 1 284.52 338.53 56.18 o 4 6 1 92.66 100.50 23.10 o 5 6 1 543.94 702.52 151.57 o 6 6 1 28.42 -7.21 16.06 o -6 7 1 9.80 15.19 15.21 o -5 7 1 145.10 169.82 38.06 o -4 7 1 397.95 467.53 89.36 o -3 7 1 50.10 24.78 15.51 o -2 7 1 31.22 20.08 15.67 o -1 7 1 814.05 812.42 57.02 o 0 7 1 4.84 -13.80 16.77 o 1 7 1 850.67 849.45 72.63 o 2 7 1 37.64 15.33 15.05 o 3 7 1 56.38 65.14 14.24 o 4 7 1 389.59 451.15 86.56 o 5 7 1 140.20 159.41 37.07 o 6 7 1 9.45 43.88 14.04 o -5 8 1 6.67 12.73 16.49 o -4 8 1 58.13 48.05 18.86 o -3 8 1 16.11 4.90 17.42 o -2 8 1 223.42 219.52 52.44 o -1 8 1 185.69 169.04 39.28 o 0 8 1 468.12 479.78 51.56 o 1 8 1 189.64 171.63 20.35 o 2 8 1 214.33 203.70 44.01 o 3 8 1 16.37 16.50 14.76 o 4 8 1 59.91 83.96 22.78 o 5 8 1 6.25 14.29 15.80 o -2 9 1 153.18 139.97 42.27 o -1 9 1 87.23 82.87 20.10 o 0 9 1 1.91 -9.73 21.80 o 1 9 1 86.09 77.57 28.08 o 2 9 1 155.77 196.33 48.09 o 0 1 2 1375.42 1409.28 69.48 o 1 1 2 871.91 1003.11 61.08 o -1 2 2 8404.33 8758.24 496.21 o 0 2 2 12218.72 12374.40 236.56 o 1 2 2 8331.02 7166.43 438.47 o 2 2 2 20711.92 18902.07 1273.36 o -2 3 2 1034.35 972.18 79.64 o -1 3 2 4655.19 4205.18 86.65 o 0 3 2 15746.06 15465.27 395.13 o 1 3 2 4717.64 4313.41 322.63 o 2 3 2 900.06 925.42 96.00 o 3 3 2 1116.27 1087.84 61.56 o -3 4 2 3385.24 3811.99 285.30 o -2 4 2 209.28 264.63 21.00 o -1 4 2 696.67 794.46 35.26 o 0 4 2 1782.68 1842.50 47.60 o 1 4 2 735.47 762.92 47.22 o 2 4 2 210.15 248.02 23.59 o 3 4 2 3504.94 3519.55 536.60 o 4 4 2 1900.53 2225.16 387.38 o -4 5 2 719.68 901.43 178.61 o -3 5 2 1646.99 1908.22 129.48 o -2 5 2 554.59 589.27 29.42 o -1 5 2 521.29 545.60 18.00 o 0 5 2 2553.74 2427.70 114.67 o 1 5 2 549.54 494.30 16.71 o 2 5 2 551.87 512.07 41.97 o 3 5 2 1632.97 1808.68 98.93 o 4 5 2 752.58 925.29 162.20 o 5 5 2 383.90 556.97 167.01 o -5 6 2 50.72 72.45 26.81 o -4 6 2 116.77 104.83 21.49 o -3 6 2 214.18 255.14 50.83 o -2 6 2 214.79 241.88 37.39 o -1 6 2 2041.71 2018.43 70.55 o 0 6 2 1768.07 1780.88 59.94 o 1 6 2 2012.78 2089.91 113.49 o 2 6 2 208.51 213.52 23.20 o 3 6 2 195.64 256.41 46.90 o 4 6 2 111.24 95.15 37.81 o 5 6 2 57.99 55.57 16.48 o 6 6 2 7.31 36.16 15.88 o -6 7 2 36.17 11.55 14.42 o -5 7 2 89.19 96.06 22.21 o -4 7 2 215.02 204.11 34.51 o -3 7 2 386.93 421.98 82.31 o -2 7 2 85.61 119.67 27.73 o -1 7 2 275.85 308.56 32.61 o 0 7 2 893.34 964.27 64.03 o 1 7 2 259.50 320.13 41.90 o 2 7 2 84.57 103.02 30.27 o 3 7 2 381.88 409.53 68.42 o 4 7 2 218.74 251.92 62.19 o 5 7 2 96.72 104.09 30.12 o 6 7 2 36.99 41.24 22.45 o -5 8 2 77.92 80.71 19.81 o -4 8 2 214.72 241.79 69.58 o -3 8 2 136.77 126.81 33.22 o -2 8 2 255.01 248.65 31.75 o -1 8 2 11.53 16.21 17.17 o 0 8 2 1.39 5.44 17.04 o 1 8 2 13.09 9.00 15.84 o 2 8 2 242.34 233.85 49.78 o 3 8 2 149.10 126.54 47.54 o 4 8 2 214.06 222.84 47.61 o 5 8 2 82.33 78.88 17.70 o -2 9 2 51.96 51.26 15.21 o -1 9 2 34.57 43.06 17.31 o 0 9 2 61.98 35.40 16.99 o 1 9 2 35.37 30.94 20.31 o 2 9 2 51.93 39.72 16.33 o 0 1 3 199.32 261.07 30.82 o 1 1 3 437.84 441.66 25.95 o -1 2 3 5941.69 5728.36 180.04 o 0 2 3 5355.58 5438.20 200.05 o 1 2 3 5913.31 5930.39 187.88 o 2 2 3 1256.68 1258.83 65.56 o -2 3 3 56.62 44.96 20.59 o -1 3 3 5481.52 5358.14 215.42 o 0 3 3 81.85 78.20 13.20 o 1 3 3 5274.83 4770.38 178.24 o 2 3 3 58.94 53.20 17.96 o 3 3 3 2737.60 2662.86 105.19 o -3 4 3 91.84 94.90 19.20 o -2 4 3 1461.97 1606.21 162.76 o -1 4 3 5325.34 5222.40 110.04 o 0 4 3 2489.35 2378.53 53.99 o 1 4 3 5427.62 5382.80 313.18 o 2 4 3 1333.11 1314.14 36.34 o 3 4 3 89.61 97.92 16.12 o 4 4 3 2987.33 3190.52 353.56 o -4 5 3 842.37 972.18 211.20 o -3 5 3 1882.84 2247.42 191.91 o -2 5 3 1686.17 1667.02 80.55 o -1 5 3 255.61 248.21 14.27 o 0 5 3 2549.61 2525.99 51.06 o 1 5 3 256.85 249.43 17.76 o 2 5 3 1628.42 1605.65 82.72 o 3 5 3 1910.27 2079.09 169.54 o 4 5 3 848.93 944.19 171.33 o 5 5 3 865.61 1214.07 338.74 o -5 6 3 367.16 405.93 112.52 o -4 6 3 1004.90 1242.13 288.54 o -3 6 3 87.56 124.55 14.34 o -2 6 3 750.18 804.71 52.08 o -1 6 3 764.97 793.77 23.61 o 0 6 3 19.97 26.02 15.08 o 1 6 3 776.24 780.77 71.00 o 2 6 3 797.72 843.49 75.37 o 3 6 3 77.87 44.12 20.18 o 4 6 3 952.07 991.54 195.05 o 5 6 3 369.36 427.21 82.02 o 6 6 3 96.65 151.10 52.10 o -6 7 3 55.47 43.75 19.35 o -5 7 3 64.21 64.58 14.01 o -4 7 3 105.29 129.33 22.06 o -3 7 3 459.55 522.71 72.47 o -2 7 3 509.89 504.24 60.73 o -1 7 3 123.56 96.81 15.06 o 0 7 3 258.55 227.45 32.67 o 1 7 3 138.14 111.13 27.89 o 2 7 3 498.42 493.07 61.77 o 3 7 3 459.38 491.73 77.22 o 4 7 3 109.97 135.99 39.94 o 5 7 3 65.38 44.41 32.12 o 6 7 3 56.52 6.13 22.66 o -5 8 3 77.48 82.12 28.49 o -4 8 3 11.16 -5.87 13.19 o -3 8 3 50.36 40.79 15.93 o -2 8 3 65.32 78.84 15.15 o -1 8 3 342.43 379.70 36.16 o 0 8 3 30.37 13.18 18.76 o 1 8 3 342.15 365.41 49.82 o 2 8 3 68.25 34.44 23.37 o 3 8 3 50.41 31.00 24.17 o 4 8 3 9.97 36.37 15.36 o -2 9 3 41.71 42.86 16.17 o -1 9 3 36.88 39.18 21.15 o 0 9 3 19.07 38.81 17.01 o 1 9 3 42.27 42.49 17.23 o 2 9 3 43.96 21.84 16.10 o 0 1 4 55439.61 63900.30 4502.67 o 1 1 4 28.80 30.61 18.09 o -1 2 4 2099.33 2002.51 46.82 o 0 2 4 1578.87 1673.53 43.70 o 1 2 4 2129.00 2038.98 62.67 o 2 2 4 10.80 27.14 20.57 o -2 3 4 4121.48 4275.62 422.73 o -1 3 4 4097.05 4137.26 284.51 o 0 3 4 3729.41 3718.14 132.55 o 1 3 4 4057.02 4303.15 154.01 o 2 3 4 4136.96 3740.46 170.15 o 3 3 4 1055.12 1014.91 41.87 o -3 4 4 766.68 787.68 93.21 o -2 4 4 4980.44 5135.61 209.22 o -1 4 4 2936.30 2905.55 161.97 o 0 4 4 900.95 838.76 41.87 o 1 4 4 3130.28 2984.80 175.76 o 2 4 4 5031.43 4717.98 171.74 o 3 4 4 774.33 797.03 63.35 o 4 4 4 132.38 133.03 19.11 o -4 5 4 330.95 389.18 93.91 o -3 5 4 2353.43 2591.46 244.41 o -2 5 4 696.71 753.29 29.78 o -1 5 4 1956.17 1960.00 103.56 o 0 5 4 642.75 636.28 31.03 o 1 5 4 2016.43 1958.50 137.41 o 2 5 4 655.86 645.69 19.18 o 3 5 4 2373.22 2621.94 192.55 o 4 5 4 360.05 427.49 113.38 o 5 5 4 30.58 44.44 29.70 o -5 6 4 61.84 97.94 26.95 o -4 6 4 14.63 28.17 13.68 o -3 6 4 731.81 837.75 127.43 o -2 6 4 1069.92 1169.48 62.56 o -1 6 4 643.78 612.56 16.59 o 0 6 4 6.27 4.04 16.30 o 1 6 4 641.45 660.94 59.19 o 2 6 4 1055.84 1144.52 177.70 o 3 6 4 723.03 817.56 132.97 o 4 6 4 15.71 36.25 20.59 o 5 6 4 51.70 38.67 17.40 o 6 6 4 97.27 96.34 23.50 o -6 7 4 255.38 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28.58 12.71 o -5 7 5 181.39 198.03 45.40 o -4 7 5 24.76 22.74 20.39 o -3 7 5 78.21 74.78 21.14 o -2 7 5 715.55 768.50 69.74 o -1 7 5 398.56 385.11 20.37 o 0 7 5 602.10 625.07 53.56 o 1 7 5 416.16 399.84 45.63 o 2 7 5 771.81 839.35 110.76 o 3 7 5 78.52 51.09 18.48 o 4 7 5 23.86 37.81 16.16 o 5 7 5 182.86 193.16 45.27 o 6 7 5 29.20 38.13 21.34 o -4 8 5 13.03 29.83 13.70 o -3 8 5 9.99 26.15 13.51 o -2 8 5 212.19 203.40 24.00 o -1 8 5 303.12 323.75 18.53 o 0 8 5 76.89 89.58 19.68 o 1 8 5 307.95 355.06 59.50 o 2 8 5 222.39 201.30 38.10 o 3 8 5 8.55 20.28 15.94 o 4 8 5 13.13 4.58 15.25 o -2 9 5 9.14 5.74 16.70 o -1 9 5 20.25 43.74 17.92 o 0 9 5 43.19 36.88 22.12 o 1 9 5 22.13 35.39 16.19 o 2 9 5 11.21 13.87 15.66 o 0 1 6 10.64 48.01 31.68 o 1 1 6 11653.42 11656.00 425.38 o -1 2 6 5919.15 5939.54 109.51 o 0 2 6 5107.39 5348.04 340.77 o 1 2 6 6064.10 6406.08 491.55 o 2 2 6 1259.03 1240.22 22.04 o -2 3 6 10376.92 10580.72 467.19 o -1 3 6 7720.98 8173.63 269.31 o 0 3 6 1434.81 1386.45 40.39 o 1 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