#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212494.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_2212494_Fobs loop_ _publ_author_name 'Sakthivel, P.' 'Sethusankar, K.' 'Sankar, P. Jai' 'Joseph, P. S.' _publ_section_title ; 3-Bromo-2-bromomethyl-1-phenylsulfonyl-1H-indole ; _journal_coeditor_code BT2275 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1521 _journal_page_last o1522 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.048 _cell_angle_beta 90.763 _cell_angle_gamma 101.462 _cell_length_a 7.5730 _cell_length_b 9.5220 _cell_length_c 10.9660 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file bt2275Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.47 _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' 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 0 0 994.04 1050.34 5.54 o 2 0 0 18420.90 18494.52 42.29 o 3 0 0 3453.61 3597.03 23.74 o 4 0 0 22.75 25.37 5.86 o 5 0 0 294.20 304.56 9.87 o 6 0 0 74.38 84.15 10.12 o 7 0 0 331.58 341.00 13.96 o 8 0 0 12.36 9.00 21.50 o -8 1 0 73.89 97.39 14.13 o -7 1 0 9.13 8.08 17.52 o -6 1 0 0.51 -13.80 14.56 o -5 1 0 16.95 20.67 12.08 o -4 1 0 1206.48 1159.05 17.81 o -3 1 0 2612.03 2703.83 21.08 o -2 1 0 8513.28 8706.23 29.92 o -1 1 0 105.30 116.39 4.85 o 0 1 0 2529.92 2474.60 13.98 o 1 1 0 131.07 137.59 2.95 o 2 1 0 1714.78 1825.49 15.23 o 3 1 0 2240.83 2175.68 19.84 o 4 1 0 1266.96 1251.76 18.74 o 5 1 0 503.14 495.95 14.91 o 6 1 0 1662.27 1679.34 28.61 o 7 1 0 0.36 6.92 18.79 o 8 1 0 306.01 315.50 16.67 o -8 2 0 52.21 58.19 14.44 o -7 2 0 82.71 55.92 12.55 o -6 2 0 767.81 759.83 22.03 o -5 2 0 2276.10 2346.30 27.92 o -4 2 0 1669.30 1712.54 21.46 o -3 2 0 5463.62 5307.41 30.70 o -2 2 0 463.24 530.51 11.48 o -1 2 0 1979.73 2102.47 35.27 o 0 2 0 821.53 793.38 15.30 o 1 2 0 803.58 811.68 7.99 o 2 2 0 2183.02 2198.18 18.69 o 3 2 0 765.15 824.33 14.98 o 4 2 0 2830.73 2882.60 28.04 o 5 2 0 94.29 84.08 9.35 o 6 2 0 286.89 309.52 12.55 o 7 2 0 18.39 -6.55 20.31 o 8 2 0 14.85 13.20 23.93 o -8 3 0 102.04 103.05 14.91 o -7 3 0 412.06 419.68 14.81 o -6 3 0 33.52 21.95 15.97 o -5 3 0 949.11 898.73 21.28 o -4 3 0 1276.29 1273.36 20.81 o -3 3 0 206.11 203.77 7.02 o -2 3 0 574.53 574.13 13.65 o -1 3 0 79.57 79.24 4.17 o 0 3 0 11156.33 10793.37 86.38 o 1 3 0 6721.54 6650.55 68.38 o 2 3 0 1329.41 1303.22 17.53 o 3 3 0 4513.68 4509.82 33.00 o 4 3 0 39.25 35.76 8.37 o 5 3 0 100.16 104.41 10.10 o 6 3 0 16.76 11.74 17.88 o 7 3 0 191.56 193.70 15.42 o -8 4 0 261.50 267.62 16.96 o -7 4 0 1.57 -20.30 20.30 o -6 4 0 405.20 399.89 13.38 o -5 4 0 21.85 33.00 9.59 o -4 4 0 20.15 10.14 13.16 o -3 4 0 186.52 201.93 8.14 o -2 4 0 995.61 983.51 18.77 o -1 4 0 3841.28 3896.59 68.57 o 0 4 0 88.25 59.98 4.52 o 1 4 0 3605.40 3739.85 52.73 o 2 4 0 103.48 110.53 6.77 o 3 4 0 16.07 13.86 12.39 o 4 4 0 359.82 347.97 11.56 o 5 4 0 265.42 284.56 12.46 o 6 4 0 679.30 688.95 20.54 o 7 4 0 39.22 22.56 23.37 o -8 5 0 6.91 -4.76 23.58 o -7 5 0 145.01 161.01 14.96 o -6 5 0 195.55 182.82 13.49 o -5 5 0 1663.32 1626.81 29.84 o -4 5 0 17.73 14.27 14.84 o -3 5 0 5114.78 5253.69 43.01 o -2 5 0 2247.38 2394.08 29.34 o -1 5 0 1864.03 1963.45 56.02 o 0 5 0 2601.17 2674.02 20.37 o 1 5 0 130.21 98.08 8.16 o 2 5 0 48.92 37.19 8.60 o 3 5 0 618.65 613.99 16.98 o 4 5 0 321.79 328.57 12.71 o 5 5 0 58.35 34.17 19.65 o 6 5 0 69.64 69.53 14.73 o 7 5 0 21.41 25.25 24.61 o -8 6 0 86.89 112.60 17.45 o -7 6 0 185.23 181.98 16.45 o -6 6 0 8.19 17.29 20.34 o -5 6 0 514.07 517.50 15.39 o -4 6 0 936.44 1005.62 25.73 o -3 6 0 62.38 62.83 11.01 o -2 6 0 70.03 84.30 10.16 o -1 6 0 175.58 186.82 18.16 o 0 6 0 1326.99 1337.79 17.72 o 1 6 0 897.64 886.77 15.81 o 2 6 0 201.87 196.61 11.44 o 3 6 0 1876.20 1774.96 31.47 o 4 6 0 53.62 20.97 19.19 o 5 6 0 129.53 118.20 14.60 o 6 6 0 389.08 388.87 18.18 o -7 7 0 0.29 -25.78 25.78 o -6 7 0 572.48 528.83 18.41 o -5 7 0 349.93 355.03 16.05 o -4 7 0 27.71 34.81 12.44 o -3 7 0 366.26 366.93 14.70 o -2 7 0 1522.03 1529.58 30.40 o -1 7 0 831.22 824.88 39.45 o 0 7 0 88.82 86.04 8.14 o 1 7 0 1948.80 1902.06 43.29 o 2 7 0 454.46 445.60 14.75 o 3 7 0 11.74 9.92 19.42 o 4 7 0 278.03 265.17 15.82 o 5 7 0 1.54 5.04 22.74 o -7 8 0 11.88 23.04 26.82 o -6 8 0 3.52 -2.17 24.48 o -5 8 0 55.82 36.89 24.15 o -4 8 0 150.85 154.35 15.24 o -3 8 0 517.58 495.54 17.50 o -2 8 0 488.86 467.38 16.62 o -1 8 0 97.14 97.83 10.19 o 0 8 0 285.99 292.98 10.40 o 1 8 0 157.29 161.52 10.03 o 2 8 0 41.90 48.95 14.27 o 3 8 0 64.00 80.17 14.55 o 4 8 0 221.23 214.56 17.49 o -6 9 0 1.16 11.46 25.89 o -5 9 0 268.17 263.61 18.73 o -4 9 0 222.81 236.26 17.55 o -3 9 0 28.90 40.75 23.27 o -2 9 0 210.61 208.13 16.99 o -1 9 0 39.44 48.35 10.56 o 0 9 0 48.65 48.26 27.90 o 1 9 0 1.75 -13.04 16.93 o 2 9 0 59.02 49.73 25.38 o 3 9 0 347.24 323.82 19.18 o -5 10 0 237.64 236.65 20.63 o -4 10 0 13.49 52.33 26.60 o -3 10 0 201.15 222.76 19.33 o -2 10 0 783.00 725.54 22.60 o -1 10 0 212.47 210.89 12.79 o 0 10 0 145.08 150.85 12.50 o 1 10 0 600.98 606.23 27.71 o 2 10 0 36.10 26.37 28.27 o -2 11 0 59.31 52.91 19.78 o -1 11 0 17.60 -0.98 29.63 o 1 -11 1 0.39 -23.23 49.93 o 2 -11 1 9.18 1.29 27.81 o 3 -11 1 27.85 37.53 29.80 o -2 -10 1 274.38 288.13 19.86 o -1 -10 1 108.68 109.90 12.66 o 0 -10 1 42.50 29.11 17.89 o 1 -10 1 479.62 461.45 16.76 o 2 -10 1 507.25 557.08 20.88 o 3 -10 1 75.83 82.32 17.80 o 4 -10 1 495.16 478.25 21.05 o 5 -10 1 115.90 105.39 18.97 o -3 -9 1 190.38 153.15 17.38 o -2 -9 1 78.81 41.06 24.72 o -1 -9 1 0.93 7.14 16.17 o 0 -9 1 641.65 635.59 13.13 o 1 -9 1 460.34 472.65 12.76 o 2 -9 1 1.64 -10.21 22.74 o 3 -9 1 253.44 241.93 17.23 o 4 -9 1 318.24 324.28 17.74 o 5 -9 1 25.72 39.09 16.46 o 6 -9 1 25.47 1.17 26.93 o -4 -8 1 22.68 -13.83 24.43 o -3 -8 1 60.75 55.33 14.81 o -2 -8 1 159.93 179.70 14.87 o -1 -8 1 564.84 587.48 12.75 o 0 -8 1 94.01 111.88 16.75 o 1 -8 1 407.42 406.38 11.06 o 2 -8 1 28.31 14.78 19.72 o 3 -8 1 2.30 32.58 19.41 o 4 -8 1 73.63 76.52 14.31 o 5 -8 1 2.11 -4.43 21.58 o 6 -8 1 18.68 31.78 15.99 o 7 -8 1 45.43 47.18 26.74 o -5 -7 1 63.10 67.00 15.59 o -4 -7 1 138.43 141.93 14.70 o -3 -7 1 77.56 80.39 13.12 o -2 -7 1 2013.82 1959.27 33.88 o -1 -7 1 24.81 24.31 9.29 o 0 -7 1 544.60 531.47 14.98 o 1 -7 1 1626.03 1640.94 21.63 o 2 -7 1 821.89 861.23 25.62 o 3 -7 1 5.34 0.41 17.77 o 4 -7 1 1589.18 1625.75 32.54 o 5 -7 1 1208.79 1176.92 31.30 o 6 -7 1 8.37 27.92 22.06 o 7 -7 1 502.60 506.33 19.58 o 8 -7 1 13.31 22.30 26.91 o -6 -6 1 269.66 280.71 17.32 o -5 -6 1 106.50 131.40 14.04 o -4 -6 1 1909.88 1892.49 33.50 o -3 -6 1 2.61 6.21 15.98 o -2 -6 1 152.91 157.00 10.72 o -1 -6 1 38.91 26.35 7.99 o 0 -6 1 122.10 112.32 7.06 o 1 -6 1 1654.07 1617.76 46.26 o 2 -6 1 35.58 22.68 14.73 o 3 -6 1 493.68 458.34 13.38 o 4 -6 1 971.13 989.95 25.32 o 5 -6 1 7.51 23.11 17.62 o 6 -6 1 53.93 64.59 13.43 o 7 -6 1 382.98 352.72 17.54 o 8 -6 1 58.33 33.33 26.14 o -7 -5 1 161.43 165.66 17.44 o -6 -5 1 39.88 46.20 14.18 o -5 -5 1 259.60 282.19 13.92 o -4 -5 1 132.98 135.96 11.42 o -3 -5 1 233.71 239.44 10.63 o -2 -5 1 95.71 90.13 8.85 o -1 -5 1 3415.70 3229.10 45.99 o 0 -5 1 1452.42 1530.77 49.72 o 1 -5 1 2175.21 1953.43 53.43 o 2 -5 1 4140.54 4141.72 36.47 o 3 -5 1 156.71 155.89 9.73 o 4 -5 1 633.82 613.22 17.78 o 5 -5 1 10.32 13.20 16.39 o 6 -5 1 29.54 16.16 17.62 o 7 -5 1 133.19 135.04 14.62 o 8 -5 1 38.06 4.71 24.99 o -7 -4 1 86.71 100.82 15.44 o -6 -4 1 4.16 2.39 19.57 o -5 -4 1 153.94 154.28 11.64 o -4 -4 1 3.91 12.25 9.01 o -3 -4 1 1350.59 1349.87 22.05 o -2 -4 1 3601.18 3551.94 29.90 o -1 -4 1 258.43 281.33 5.83 o 0 -4 1 3760.07 3753.37 71.49 o 1 -4 1 2072.58 2203.57 51.52 o 2 -4 1 42.48 52.38 6.59 o 3 -4 1 1.37 20.56 10.65 o 4 -4 1 202.31 188.96 9.43 o 5 -4 1 2247.16 2183.07 30.22 o 6 -4 1 38.59 47.73 11.16 o 7 -4 1 627.52 634.72 18.24 o 8 -4 1 147.80 135.11 16.09 o -8 -3 1 53.68 75.72 16.52 o -7 -3 1 278.22 278.47 15.57 o -6 -3 1 244.23 227.83 13.17 o -5 -3 1 22.64 22.30 9.74 o -4 -3 1 3574.77 3466.54 32.87 o -3 -3 1 710.31 740.59 15.90 o -2 -3 1 2725.34 2640.40 23.21 o -1 -3 1 2819.17 2791.81 50.28 o 0 -3 1 467.85 444.06 11.25 o 1 -3 1 14.07 -1.52 6.40 o 2 -3 1 4.35 12.63 5.33 o 3 -3 1 3856.93 3839.06 29.24 o 4 -3 1 919.81 875.92 18.09 o 5 -3 1 644.60 672.99 18.74 o 6 -3 1 561.56 571.69 16.25 o 7 -3 1 8.69 20.22 18.24 o 8 -3 1 17.32 13.90 21.80 o -8 -2 1 3.41 24.69 22.91 o -7 -2 1 106.71 123.90 13.61 o -6 -2 1 124.23 105.73 11.44 o -5 -2 1 867.34 919.59 21.36 o -4 -2 1 62.35 58.32 7.45 o -3 -2 1 75.24 76.38 5.67 o -2 -2 1 10.27 16.19 4.43 o -1 -2 1 5952.01 5812.65 81.29 o 0 -2 1 9868.20 9148.64 234.01 o 1 -2 1 8198.54 7839.91 156.29 o 2 -2 1 7566.56 7298.40 31.34 o 3 -2 1 10.21 13.74 8.20 o 4 -2 1 1958.39 1947.63 22.49 o 5 -2 1 100.59 108.97 8.74 o 6 -2 1 11.84 -1.54 14.78 o 7 -2 1 30.10 19.89 18.10 o 8 -2 1 4.97 -10.83 22.30 o -8 -1 1 29.99 5.55 22.69 o -7 -1 1 581.09 572.84 17.09 o -6 -1 1 54.52 62.55 10.42 o -5 -1 1 442.34 452.72 14.32 o -4 -1 1 14.68 17.85 9.79 o -3 -1 1 57.78 66.62 5.13 o -2 -1 1 5006.86 5217.58 24.39 o -1 -1 1 2.82 4.30 5.23 o 0 -1 1 101.71 90.54 2.43 o 1 -1 1 3445.94 3287.79 26.73 o 2 -1 1 2451.78 2496.45 17.02 o 3 -1 1 185.49 203.99 6.02 o 4 -1 1 548.61 564.12 13.90 o 5 -1 1 833.33 773.40 18.83 o 6 -1 1 147.63 151.87 10.61 o 7 -1 1 766.83 775.73 21.67 o 8 -1 1 351.34 344.29 16.42 o -8 0 1 69.17 51.21 14.71 o -7 0 1 17.76 37.39 11.93 o -6 0 1 530.43 522.45 15.49 o -5 0 1 13.30 21.62 12.12 o -4 0 1 7847.28 7929.32 41.03 o -3 0 1 1384.03 1342.23 15.67 o -2 0 1 10313.95 10473.58 32.55 o -1 0 1 13403.26 13733.16 19.97 o 1 0 1 1754.36 1861.17 7.81 o 2 0 1 11753.52 12105.93 35.38 o 3 0 1 2842.07 3034.18 22.59 o 4 0 1 117.93 100.45 6.39 o 5 0 1 846.04 865.14 19.52 o 6 0 1 947.25 953.27 23.43 o 7 0 1 16.46 -5.26 18.73 o 8 0 1 54.83 54.61 14.88 o -8 1 1 6.96 15.15 21.39 o -7 1 1 37.13 45.62 12.00 o -6 1 1 313.66 330.80 11.72 o -5 1 1 2601.38 2594.31 28.74 o -4 1 1 35.79 44.80 6.08 o -3 1 1 2025.50 2102.49 19.50 o -2 1 1 999.29 1082.56 12.79 o -1 1 1 37.15 37.47 4.16 o 0 1 1 1754.54 1821.17 8.44 o 1 1 1 213.70 230.57 4.50 o 2 1 1 3997.10 3738.53 21.89 o 3 1 1 3568.84 3782.63 26.17 o 4 1 1 2451.04 2461.19 25.38 o 5 1 1 1184.10 1198.14 22.00 o 6 1 1 62.94 65.98 10.49 o 7 1 1 0.19 3.92 18.48 o 8 1 1 34.61 3.77 23.20 o -8 2 1 53.58 61.15 14.16 o -7 2 1 1254.41 1221.23 29.34 o -6 2 1 378.73 357.50 12.20 o -5 2 1 611.74 594.70 15.73 o -4 2 1 353.92 336.85 9.25 o -3 2 1 48.90 60.67 5.57 o -2 2 1 3063.05 3246.61 23.91 o -1 2 1 860.12 960.60 23.42 o 0 2 1 1364.14 1313.92 9.89 o 1 2 1 1281.05 1309.01 9.94 o 2 2 1 2999.35 3126.28 22.57 o 3 2 1 112.28 95.42 6.15 o 4 2 1 142.26 148.82 8.45 o 5 2 1 7.00 9.68 9.04 o 6 2 1 70.56 65.87 11.18 o 7 2 1 64.57 71.80 13.72 o 8 2 1 166.52 202.98 16.15 o -8 3 1 109.11 122.10 14.93 o -7 3 1 80.43 69.89 12.77 o -6 3 1 86.87 71.49 11.02 o -5 3 1 112.03 115.34 9.83 o -4 3 1 1913.44 1995.41 25.23 o -3 3 1 2037.82 2061.74 23.93 o -2 3 1 3003.87 3235.94 27.20 o -1 3 1 27381.79 27576.90 183.64 o 0 3 1 8.14 9.54 7.33 o 1 3 1 3252.09 3301.50 25.95 o 2 3 1 1972.69 2022.52 21.36 o 3 3 1 679.04 695.95 16.36 o 4 3 1 379.35 374.66 11.54 o 5 3 1 312.24 344.03 12.24 o 6 3 1 638.53 681.25 21.22 o 7 3 1 4.76 -4.06 21.17 o -8 4 1 1.54 -14.08 23.42 o -7 4 1 0.31 14.67 20.15 o -6 4 1 136.38 148.14 12.32 o -5 4 1 759.29 692.56 18.99 o -4 4 1 176.50 174.64 9.92 o -3 4 1 1275.15 1302.93 22.83 o -2 4 1 55.01 46.42 7.21 o -1 4 1 283.17 351.06 7.49 o 0 4 1 702.70 711.88 11.18 o 1 4 1 236.01 284.59 13.02 o 2 4 1 2841.77 2812.75 28.25 o 3 4 1 401.98 386.00 11.44 o 4 4 1 1255.80 1232.36 25.17 o 5 4 1 1125.01 1101.49 26.67 o 6 4 1 0.56 -20.49 20.49 o 7 4 1 178.85 190.26 16.74 o -8 5 1 63.70 48.53 25.13 o -7 5 1 235.28 243.66 15.62 o -6 5 1 1021.28 1012.46 28.99 o -5 5 1 136.64 128.39 12.10 o -4 5 1 1233.02 1214.24 26.11 o -3 5 1 246.82 250.17 11.22 o -2 5 1 1.92 -9.66 13.60 o -1 5 1 374.87 412.72 8.94 o 0 5 1 1461.57 1440.49 16.34 o 1 5 1 341.75 318.61 7.16 o 2 5 1 899.94 884.13 21.02 o 3 5 1 831.51 826.28 22.24 o 4 5 1 1.87 14.86 16.40 o 5 5 1 176.55 191.03 13.83 o 6 5 1 3.13 12.50 21.43 o -8 6 1 130.57 84.14 18.70 o -7 6 1 5.12 11.73 23.19 o -6 6 1 294.66 284.99 15.80 o -5 6 1 131.84 126.48 13.39 o -4 6 1 26.60 29.47 18.14 o -3 6 1 357.76 338.59 13.42 o -2 6 1 228.06 242.87 11.98 o -1 6 1 3056.66 3011.74 28.85 o 0 6 1 658.42 645.58 26.12 o 1 6 1 400.03 381.64 14.00 o 2 6 1 1254.92 1187.95 26.01 o 3 6 1 329.02 311.23 13.34 o 4 6 1 2.32 -8.00 19.19 o 5 6 1 187.20 195.67 15.43 o 6 6 1 351.95 362.87 18.78 o -7 7 1 289.11 285.67 18.49 o -6 7 1 175.56 164.25 16.30 o -5 7 1 132.27 119.81 15.10 o -4 7 1 154.02 152.23 14.05 o -3 7 1 1115.18 1054.36 29.74 o -2 7 1 411.63 425.14 14.54 o -1 7 1 379.87 391.86 9.98 o 0 7 1 841.37 844.50 18.78 o 1 7 1 95.83 99.90 8.72 o 2 7 1 22.07 37.42 11.85 o 3 7 1 32.25 -2.55 20.84 o 4 7 1 148.63 154.82 15.64 o 5 7 1 137.14 150.27 16.98 o -7 8 1 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