#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238440.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_2238440_Fobs loop_ _publ_author_name 'Benharref, Ahmed' 'El karroumi, Jamal' 'El Ammari, Lahcen' 'Saadi, Mohamed' 'Berraho, Moha' _publ_section_title ; (1S,3R,8R,11S)-11-Bromo-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene ; _journal_coeditor_code TK5241 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1283 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2594 _cell_length_b 13.0352 _cell_length_c 16.6241 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file tk5241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EL13_D341_DRX4_BR211 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.75 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 7360.69 7968.08 577.38 o 4 0 0 16166.51 14948.35 1080.14 o 6 0 0 1416.15 1463.31 108.59 o 8 0 0 171.80 92.80 18.18 o 10 0 0 32.10 27.35 18.66 o 1 1 0 37.32 41.27 4.54 o 2 1 0 24760.57 25351.95 1295.34 o 3 1 0 1009.33 916.07 47.36 o 4 1 0 2686.26 2720.27 139.70 o 5 1 0 686.19 651.77 35.18 o 6 1 0 706.24 625.16 34.50 o 7 1 0 1160.13 1253.21 66.80 o 8 1 0 244.11 264.15 18.94 o 9 1 0 28.60 27.03 7.81 o 10 1 0 198.09 212.73 17.61 o 0 2 0 425.80 640.05 48.79 o 1 2 0 739.09 726.22 24.03 o 2 2 0 459.96 488.20 26.04 o 3 2 0 2176.39 2248.38 95.07 o 4 2 0 799.79 623.69 27.16 o 5 2 0 581.57 500.56 22.55 o 6 2 0 206.17 206.02 11.39 o 7 2 0 81.59 66.37 7.16 o 8 2 0 115.58 116.65 9.52 o 9 2 0 1.32 -8.89 8.89 o 10 2 0 26.08 7.30 17.94 o 1 3 0 1791.62 1797.80 66.52 o 2 3 0 33366.46 32456.59 1184.04 o 3 3 0 641.85 933.77 49.03 o 4 3 0 622.44 580.89 31.12 o 5 3 0 795.10 854.22 46.00 o 6 3 0 2203.45 2160.53 113.29 o 7 3 0 23.24 14.47 7.65 o 8 3 0 147.41 99.89 10.62 o 9 3 0 200.52 232.21 17.12 o 10 3 0 147.24 132.23 10.03 o 0 4 0 6133.19 7036.23 370.73 o 1 4 0 21152.41 20486.63 869.33 o 2 4 0 879.18 1106.16 40.76 o 3 4 0 911.67 1029.85 44.27 o 4 4 0 1752.20 1560.59 67.10 o 5 4 0 2183.98 2081.94 89.00 o 6 4 0 232.05 222.35 15.55 o 7 4 0 684.41 639.10 28.97 o 8 4 0 18.75 30.89 5.16 o 9 4 0 2.29 1.13 6.09 o 10 4 0 32.44 31.36 9.53 o 1 5 0 4065.08 4324.64 183.84 o 2 5 0 134.58 217.03 8.90 o 3 5 0 111.66 125.78 5.68 o 4 5 0 1591.73 1537.38 66.27 o 5 5 0 65.35 66.82 6.73 o 6 5 0 1084.20 1014.44 44.37 o 7 5 0 608.09 537.48 25.42 o 8 5 0 33.29 19.13 5.43 o 9 5 0 15.93 18.95 6.86 o 0 6 0 25810.44 26916.50 2006.25 o 1 6 0 348.48 262.89 10.81 o 2 6 0 737.85 663.81 28.98 o 3 6 0 9.20 26.29 3.06 o 4 6 0 4842.63 4531.06 193.46 o 5 6 0 1051.19 1027.46 45.01 o 6 6 0 127.53 145.39 9.46 o 7 6 0 3.45 8.90 5.37 o 8 6 0 10.01 16.80 6.37 o 9 6 0 71.17 54.50 7.85 o 1 7 0 886.65 874.07 33.05 o 2 7 0 6139.50 6385.45 330.11 o 3 7 0 1331.42 1209.31 44.94 o 4 7 0 707.02 743.39 33.04 o 5 7 0 48.40 66.88 8.55 o 6 7 0 174.84 145.45 9.15 o 7 7 0 61.65 72.81 7.41 o 8 7 0 19.10 17.29 7.05 o 9 7 0 12.84 24.05 8.35 o 0 8 0 569.32 559.68 44.49 o 1 8 0 6.88 7.71 4.97 o 2 8 0 180.99 224.78 14.53 o 3 8 0 203.05 239.93 10.91 o 4 8 0 156.53 145.74 8.98 o 5 8 0 33.80 34.03 6.09 o 6 8 0 0.13 3.28 6.12 o 7 8 0 3.05 13.47 10.58 o 8 8 0 11.62 7.25 9.27 o 1 9 0 150.31 183.64 10.02 o 2 9 0 2915.67 2864.73 122.37 o 3 9 0 21.27 18.18 5.46 o 4 9 0 7.41 7.57 4.14 o 5 9 0 285.25 279.75 15.19 o 6 9 0 417.58 420.11 26.90 o 7 9 0 200.34 193.13 15.47 o 8 9 0 6.03 -9.90 15.31 o 0 10 0 4115.78 4407.63 330.07 o 1 10 0 2125.98 2208.79 94.96 o 2 10 0 296.98 361.08 22.14 o 3 10 0 2.53 9.67 5.99 o 4 10 0 399.83 392.35 19.34 o 5 10 0 533.55 489.85 29.42 o 6 10 0 9.35 7.91 9.27 o 7 10 0 9.62 2.99 10.52 o 8 10 0 93.08 90.74 13.18 o 1 11 0 185.26 160.78 14.11 o 2 11 0 332.21 285.06 18.59 o 3 11 0 416.27 342.41 20.66 o 4 11 0 55.53 93.24 11.27 o 5 11 0 30.99 45.91 10.23 o 6 11 0 35.80 48.58 10.97 o 7 11 0 6.09 12.06 11.57 o 0 12 0 409.33 484.10 40.66 o 1 12 0 100.50 110.02 15.79 o 2 12 0 6.71 20.33 9.13 o 3 12 0 180.98 198.83 12.22 o 4 12 0 230.45 244.49 13.95 o 5 12 0 210.33 211.00 17.94 o 6 12 0 7.28 13.43 11.86 o 1 13 0 40.03 24.87 14.35 o 2 13 0 833.84 846.59 46.17 o 3 13 0 6.90 -6.56 10.18 o 4 13 0 9.38 4.78 18.66 o 5 13 0 41.17 57.77 18.42 o 6 13 0 115.52 124.35 16.09 o 0 14 0 95.91 106.67 20.09 o 1 14 0 153.99 104.24 22.24 o 2 14 0 7.93 32.72 15.55 o 3 14 0 202.53 185.51 16.98 o 4 14 0 31.11 41.14 19.13 o 5 14 0 4.46 -16.26 19.61 o 1 15 0 1.59 8.03 14.57 o 2 15 0 61.41 107.88 16.26 o 3 15 0 49.77 57.32 13.67 o 4 15 0 5.17 21.05 22.96 o 0 16 0 512.11 721.37 63.62 o 1 16 0 18.92 -6.50 16.28 o 1 0 1 6468.91 4748.98 241.51 o 2 0 1 31486.88 30167.08 1254.66 o 3 0 1 697.94 845.08 43.97 o 4 0 1 9346.64 9226.32 471.69 o 5 0 1 379.57 353.16 20.46 o 6 0 1 54.38 54.76 8.79 o 7 0 1 54.02 42.52 9.97 o 8 0 1 92.07 90.60 12.84 o 9 0 1 170.05 175.49 17.08 o 10 0 1 41.01 45.34 7.18 o -10 1 1 30.76 35.99 9.40 o -9 1 1 223.95 220.93 13.91 o -8 1 1 542.05 544.84 27.31 o -7 1 1 120.64 129.09 25.11 o -6 1 1 1347.66 1297.38 64.61 o -5 1 1 1422.37 1514.31 86.93 o -4 1 1 167.14 191.09 12.00 o -3 1 1 3176.43 3169.96 157.63 o -2 1 1 20164.71 19923.83 1067.70 o -1 1 1 5029.82 5268.12 164.98 o 1 1 1 5911.82 6272.57 284.81 o 2 1 1 21392.71 21536.99 869.02 o 3 1 1 2985.46 2975.72 157.63 o 4 1 1 212.80 191.32 12.34 o 5 1 1 1734.87 1849.53 87.27 o 6 1 1 1178.18 1163.55 64.61 o 7 1 1 167.08 162.22 13.36 o 8 1 1 652.38 647.94 35.52 o 9 1 1 248.63 231.74 14.35 o 10 1 1 38.73 31.50 11.37 o -10 2 1 27.08 30.41 10.87 o -9 2 1 30.11 44.03 9.84 o -8 2 1 392.74 384.11 20.41 o -7 2 1 1499.26 1506.71 62.78 o -6 2 1 1012.31 964.02 43.27 o -5 2 1 298.26 243.85 13.69 o -4 2 1 3162.31 3164.20 132.63 o -3 2 1 5771.34 5816.05 245.37 o -2 2 1 1194.38 1001.11 41.60 o -1 2 1 1805.56 1833.94 77.21 o 0 2 1 20283.14 20439.87 669.99 o 1 2 1 2254.33 2276.59 63.31 o 2 2 1 1112.57 951.46 35.38 o 3 2 1 5696.49 5823.68 302.13 o 4 2 1 3114.37 3097.38 163.32 o 5 2 1 356.81 324.62 14.14 o 6 2 1 1128.23 1035.30 43.45 o 7 2 1 1394.87 1373.51 77.11 o 8 2 1 370.93 358.43 28.94 o 9 2 1 28.27 43.83 9.84 o 10 2 1 46.11 45.27 12.06 o -10 3 1 39.99 55.48 8.37 o -9 3 1 129.35 132.74 11.22 o -8 3 1 145.72 132.18 8.55 o -7 3 1 223.96 230.95 17.74 o -6 3 1 530.58 517.95 27.87 o -5 3 1 469.83 425.08 23.51 o -4 3 1 3142.75 2995.29 125.63 o -3 3 1 1147.68 1034.58 44.55 o -1 3 1 3491.58 3366.38 108.63 o 0 3 1 44139.67 38090.38 1418.11 o 1 3 1 3342.03 3229.98 120.72 o 2 3 1 1473.11 1448.78 43.30 o 4 3 1 2970.54 2869.37 153.35 o 5 3 1 420.98 407.31 23.68 o 6 3 1 479.44 450.08 27.57 o 7 3 1 311.83 326.98 19.06 o 8 3 1 155.15 140.76 15.55 o 9 3 1 110.50 95.61 12.63 o 10 3 1 37.67 59.74 13.04 o -9 4 1 16.83 17.43 6.66 o -8 4 1 353.02 340.17 25.58 o -7 4 1 464.55 444.97 22.41 o -6 4 1 195.06 185.60 11.27 o -5 4 1 232.72 242.79 11.70 o -4 4 1 2474.08 2598.99 111.55 o -3 4 1 10364.59 10097.29 431.91 o -2 4 1 1826.54 1834.28 67.65 o -1 4 1 5314.26 5221.48 216.53 o 0 4 1 1382.93 1174.91 50.82 o 1 4 1 4793.73 4843.99 213.56 o 2 4 1 1901.48 1849.57 78.49 o 3 4 1 10437.68 10212.37 371.27 o 4 4 1 2439.34 2629.09 136.27 o 5 4 1 189.28 196.35 14.71 o 6 4 1 223.32 237.35 14.88 o 7 4 1 557.70 548.88 28.88 o 8 4 1 363.05 368.48 23.49 o 9 4 1 16.59 25.07 5.64 o -9 5 1 34.34 33.67 7.46 o -8 5 1 184.06 196.84 11.72 o -7 5 1 298.55 291.80 15.29 o -6 5 1 296.73 306.55 16.81 o -5 5 1 276.64 313.89 14.55 o -4 5 1 1894.08 1838.16 75.29 o -3 5 1 4220.65 4347.60 189.13 o -2 5 1 6088.70 6115.26 221.79 o -1 5 1 6744.49 7118.77 364.98 o 0 5 1 433.21 330.51 14.91 o 1 5 1 6666.03 6836.71 255.45 o 2 5 1 6119.37 6001.49 257.26 o 3 5 1 4357.55 4499.78 162.51 o 4 5 1 1771.75 1668.11 75.29 o 5 5 1 246.53 272.71 14.40 o 6 5 1 361.33 373.74 16.87 o 7 5 1 311.67 277.49 15.06 o 8 5 1 156.55 172.41 11.19 o 9 5 1 45.86 50.68 7.22 o -9 6 1 31.15 50.75 8.45 o -8 6 1 44.62 33.75 6.91 o -7 6 1 112.72 119.55 8.80 o -6 6 1 123.95 158.14 9.01 o -5 6 1 309.79 322.66 17.53 o -4 6 1 2876.09 2801.61 116.88 o -3 6 1 155.82 165.61 6.50 o -2 6 1 7199.96 7012.51 258.49 o -1 6 1 2284.29 2580.43 154.92 o 0 6 1 1581.43 1771.69 94.03 o 1 6 1 2800.83 3109.65 108.42 o 2 6 1 7160.73 7130.55 299.77 o 3 6 1 99.29 111.43 6.12 o 4 6 1 2745.74 2677.63 100.28 o 5 6 1 408.39 384.95 17.34 o 6 6 1 106.36 124.33 8.24 o 7 6 1 137.53 137.75 8.49 o 8 6 1 40.04 36.94 6.14 o 9 6 1 36.70 63.59 7.86 o -9 7 1 31.85 21.33 8.76 o -8 7 1 77.72 69.32 8.87 o -7 7 1 43.62 49.69 8.47 o -6 7 1 277.25 277.66 22.04 o -5 7 1 686.67 619.14 32.58 o -4 7 1 1105.95 1104.92 43.35 o -3 7 1 176.50 169.94 9.56 o -2 7 1 1234.70 1276.14 48.83 o -1 7 1 4464.68 4447.78 214.87 o 0 7 1 1893.00 2201.69 116.70 o 1 7 1 5402.73 5396.82 184.32 o 2 7 1 1346.11 1402.33 68.96 o 3 7 1 129.73 115.99 7.66 o 4 7 1 916.14 912.99 36.92 o 5 7 1 934.97 829.42 32.76 o 6 7 1 208.82 206.24 12.83 o 7 7 1 38.02 43.13 8.25 o 8 7 1 88.36 89.38 8.93 o 9 7 1 35.32 35.29 16.26 o -8 8 1 13.17 13.37 8.06 o -7 8 1 399.28 391.10 20.47 o -6 8 1 371.92 401.53 22.57 o -5 8 1 14.92 15.41 5.83 o -4 8 1 197.54 235.88 13.89 o -3 8 1 1409.85 1427.27 55.46 o -2 8 1 1348.94 1195.76 50.88 o -1 8 1 478.16 446.70 21.52 o 0 8 1 49.96 50.58 6.25 o 1 8 1 509.29 498.17 21.72 o 2 8 1 1324.19 1181.38 51.34 o 3 8 1 1574.86 1567.06 55.58 o 4 8 1 251.30 298.78 12.08 o 5 8 1 0.69 8.81 7.62 o 6 8 1 454.96 490.72 22.22 o 7 8 1 399.88 386.90 34.25 o 8 8 1 13.78 5.28 8.64 o -8 9 1 29.51 49.65 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14.11 o -5 11 1 142.22 150.34 13.28 o -4 11 1 185.79 199.32 12.30 o -3 11 1 610.43 651.41 28.78 o -2 11 1 59.29 66.64 9.28 o -1 11 1 1123.29 1012.55 56.80 o 0 11 1 145.06 87.54 16.26 o 1 11 1 1231.49 1099.09 56.96 o 2 11 1 60.33 54.97 8.72 o 3 11 1 590.38 603.07 28.89 o 4 11 1 191.41 226.40 12.33 o 5 11 1 140.83 133.27 15.79 o 6 11 1 54.06 71.41 14.59 o 7 11 1 20.62 13.87 11.08 o -6 12 1 25.65 34.09 12.48 o -5 12 1 98.79 107.43 13.45 o -4 12 1 233.04 242.68 17.24 o -3 12 1 71.84 83.23 8.83 o -2 12 1 137.91 176.78 19.61 o -1 12 1 113.52 126.29 17.70 o 0 12 1 228.69 199.96 21.53 o 1 12 1 124.85 143.99 19.13 o 2 12 1 118.49 168.29 13.87 o 3 12 1 92.07 83.32 8.85 o 4 12 1 205.71 233.80 14.02 o 5 12 1 116.82 141.98 14.01 o 6 12 1 28.04 27.97 12.02 o -6 13 1 5.45 27.27 22.48 o -5 13 1 88.90 65.06 21.05 o -4 13 1 125.47 126.29 21.05 o -3 13 1 4.71 12.67 12.92 o -2 13 1 61.70 55.83 11.15 o -1 13 1 111.52 78.35 12.99 o 0 13 1 413.10 449.81 29.60 o 1 13 1 96.55 128.20 19.13 o 2 13 1 47.11 31.57 15.31 o 3 13 1 4.51 6.02 10.78 o 4 13 1 94.28 89.00 13.31 o 5 13 1 116.13 89.96 13.88 o 6 13 1 6.27 20.06 13.36 o -5 14 1 47.61 66.01 22.96 o -4 14 1 16.47 -3.83 19.61 o -3 14 1 226.52 229.62 17.84 o -2 14 1 129.03 109.46 13.67 o -1 14 1 187.87 199.85 33.25 o 0 14 1 0.89 2.15 11.84 o 1 14 1 161.83 175.08 22.48 o 2 14 1 140.60 169.34 20.57 o 3 14 1 260.15 248.44 18.59 o 4 14 1 20.72 -4.78 19.61 o 5 14 1 44.56 62.67 24.40 o -4 15 1 12.42 22.00 20.57 o -3 15 1 35.99 68.43 12.98 o -2 15 1 81.71 118.45 13.14 o -1 15 1 25.73 37.36 11.50 o 0 15 1 1.72 1.14 13.96 o 1 15 1 23.21 25.40 14.37 o 2 15 1 85.88 145.50 15.56 o 3 15 1 28.39 47.55 20.57 o 4 15 1 16.46 5.74 23.92 o -1 16 1 8.60 1.80 12.32 o 0 16 1 2.70 10.61 16.74 o 1 16 1 8.03 32.80 16.06 o 1 0 2 10939.01 11120.71 405.59 o 2 0 2 2064.04 2286.05 95.19 o 3 0 2 953.05 1026.79 43.08 o 4 0 2 168.65 222.42 13.70 o 5 0 2 2353.42 2408.01 124.14 o 6 0 2 1221.21 1231.81 64.94 o 7 0 2 75.48 59.05 10.42 o 8 0 2 35.14 19.91 11.58 o 9 0 2 28.39 22.72 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