#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231661.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_2231661_Fobs loop_ _publ_author_name 'Karthikeyan, S.' 'Sethusankar, K.' 'Rajeswaran, Ganesan Gobi' 'Mohanakrishnan, Arasambattu K.' _publ_section_title ; 3,4-Dibromo-2,5-bis[(diethoxyphosphoryl)methyl]-1-phenylsulfonyl-1H-pyrrole ; _journal_coeditor_code PV2427 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2212 _journal_page_last o2213 _journal_volume 67 _journal_year 2011 _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 95.506 _cell_angle_gamma 90.000 _cell_length_a 9.6524 _cell_length_b 17.5137 _cell_length_c 15.8965 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.6998 _[local]_cod_data_source_file pv2427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SETHU in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.92 _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 52461.61 48386.84 756.80 o 4 0 0 24616.93 25255.96 362.16 o 6 0 0 25529.16 24631.04 432.33 o 8 0 0 1645.62 1528.85 55.19 o 10 0 0 1452.88 1594.89 78.06 o 12 0 0 6.83 -55.50 55.50 o 1 1 0 966.30 998.92 29.55 o 2 1 0 7493.97 8170.95 92.59 o 3 1 0 1013.01 1017.98 12.98 o 4 1 0 2501.32 2823.99 30.36 o 5 1 0 4961.97 5276.74 58.11 o 6 1 0 85.83 30.53 9.88 o 7 1 0 78.47 106.47 19.30 o 8 1 0 520.46 512.97 30.09 o 9 1 0 1264.33 1184.55 38.11 o 10 1 0 599.26 565.00 34.38 o 11 1 0 31.27 77.18 33.59 o 12 1 0 262.62 299.31 42.19 o 13 1 0 37.86 43.24 48.52 o 0 2 0 4994.39 3910.88 69.33 o 1 2 0 90.52 118.72 3.43 o 2 2 0 3079.92 3363.91 50.82 o 3 2 0 547.46 472.88 10.53 o 4 2 0 1856.90 1621.27 19.82 o 5 2 0 1.29 6.29 5.40 o 6 2 0 14.53 8.58 9.94 o 7 2 0 1072.41 1113.43 23.87 o 8 2 0 137.01 90.02 15.15 o 9 2 0 294.24 272.49 27.36 o 10 2 0 67.10 21.54 28.54 o 11 2 0 3.15 10.49 33.35 o 12 2 0 187.94 107.17 39.92 o 13 2 0 69.81 129.41 58.47 o 1 3 0 4480.60 4832.81 54.82 o 2 3 0 16801.27 16678.14 206.55 o 3 3 0 2211.61 2262.27 38.64 o 4 3 0 324.65 342.59 18.00 o 5 3 0 74.74 45.05 6.68 o 6 3 0 6602.46 6546.01 62.26 o 7 3 0 383.97 420.06 12.57 o 8 3 0 3469.81 3506.79 46.36 o 9 3 0 432.45 334.53 28.26 o 10 3 0 727.17 616.25 34.27 o 11 3 0 137.87 139.84 35.27 o 12 3 0 1165.07 1229.78 50.35 o 13 3 0 46.96 -3.06 53.82 o 0 4 0 11483.78 11510.82 200.45 o 1 4 0 685.02 651.52 12.38 o 2 4 0 4194.02 4089.76 53.53 o 3 4 0 6005.16 5866.86 75.52 o 4 4 0 1022.54 1228.38 24.28 o 5 4 0 0.56 6.04 9.75 o 6 4 0 5.88 20.57 9.31 o 7 4 0 1939.81 1855.45 30.16 o 8 4 0 1392.09 1404.12 28.05 o 9 4 0 59.14 -2.27 20.03 o 10 4 0 595.27 581.02 33.88 o 11 4 0 127.13 106.55 33.28 o 12 4 0 126.39 142.26 39.96 o 13 4 0 21.46 64.64 75.05 o 1 5 0 4376.81 3961.57 51.92 o 2 5 0 618.05 617.62 15.86 o 3 5 0 1088.37 1228.75 20.88 o 4 5 0 11546.16 11807.42 148.58 o 5 5 0 250.55 201.08 18.31 o 6 5 0 2645.90 2642.03 36.29 o 7 5 0 624.43 597.07 19.32 o 8 5 0 341.74 376.81 18.26 o 9 5 0 601.56 587.12 25.86 o 10 5 0 326.51 344.70 34.03 o 11 5 0 241.66 214.50 36.35 o 12 5 0 301.64 269.21 41.80 o 13 5 0 0.43 -22.71 51.05 o 0 6 0 38432.79 32837.87 566.31 o 1 6 0 2160.04 2239.30 32.65 o 2 6 0 208.65 233.44 13.88 o 3 6 0 118.75 176.54 27.85 o 4 6 0 28503.69 27634.68 340.53 o 5 6 0 83.29 83.84 10.51 o 6 6 0 15300.10 15348.80 181.99 o 7 6 0 613.17 604.32 17.16 o 8 6 0 815.20 795.99 21.05 o 9 6 0 137.33 141.38 19.31 o 10 6 0 3753.24 4025.89 74.88 o 11 6 0 6.10 -34.75 34.75 o 12 6 0 145.08 109.28 54.88 o 13 6 0 0.22 -7.72 92.23 o 1 7 0 30976.95 31954.01 390.35 o 2 7 0 5853.80 5639.48 65.81 o 3 7 0 416.06 374.57 14.24 o 4 7 0 43.12 60.24 15.52 o 5 7 0 7362.59 7254.42 86.83 o 6 7 0 4461.13 4257.85 56.30 o 7 7 0 90.34 49.06 14.32 o 8 7 0 953.95 1016.73 25.51 o 9 7 0 1254.00 1195.14 34.82 o 10 7 0 212.39 129.07 32.58 o 11 7 0 111.52 112.60 36.64 o 12 7 0 528.08 551.84 51.42 o 13 7 0 137.16 151.46 54.37 o 0 8 0 236.30 361.12 18.32 o 1 8 0 2902.26 3116.53 44.74 o 2 8 0 165.29 217.18 12.20 o 3 8 0 782.16 930.53 19.05 o 4 8 0 383.11 410.33 20.25 o 5 8 0 1215.42 1235.28 35.12 o 6 8 0 77.91 79.95 12.47 o 7 8 0 409.08 478.72 19.52 o 8 8 0 564.18 601.92 26.82 o 9 8 0 1.19 -10.50 19.74 o 10 8 0 260.28 221.51 33.74 o 11 8 0 96.08 88.09 37.32 o 12 8 0 4.12 69.72 48.38 o 1 9 0 801.12 760.16 21.23 o 2 9 0 8243.19 8378.07 108.65 o 3 9 0 136.96 94.19 8.56 o 4 9 0 1319.36 1326.74 30.36 o 5 9 0 121.14 135.98 21.78 o 6 9 0 4399.11 4403.39 68.80 o 7 9 0 5.55 6.99 21.68 o 8 9 0 1933.73 2031.27 49.29 o 9 9 0 367.65 325.79 26.87 o 10 9 0 7.72 -33.19 33.19 o 11 9 0 54.19 58.09 45.13 o 12 9 0 437.91 458.94 53.64 o 0 10 0 570.70 542.08 49.14 o 1 10 0 6988.43 7363.76 97.02 o 2 10 0 688.33 626.38 19.98 o 3 10 0 5833.47 5649.98 68.57 o 4 10 0 1358.17 1233.25 41.23 o 5 10 0 1232.13 1247.23 37.61 o 6 10 0 13.38 3.31 25.50 o 7 10 0 2573.00 2437.15 49.80 o 8 10 0 1359.22 1387.05 39.40 o 9 10 0 390.59 407.66 29.23 o 10 10 0 546.11 617.99 39.63 o 11 10 0 477.36 457.15 48.64 o 12 10 0 28.61 77.06 91.61 o 1 11 0 199.01 153.77 15.22 o 2 11 0 338.77 374.53 17.64 o 3 11 0 17.11 56.09 11.22 o 4 11 0 54.09 69.26 17.77 o 5 11 0 840.54 903.78 33.11 o 6 11 0 612.84 574.86 26.94 o 7 11 0 120.32 50.70 24.51 o 8 11 0 227.78 214.07 30.03 o 9 11 0 293.13 288.82 28.60 o 10 11 0 58.43 43.26 35.37 o 11 11 0 63.19 173.49 59.09 o 12 11 0 0.95 78.45 56.23 o 0 12 0 10554.03 10421.71 191.15 o 1 12 0 949.44 919.39 27.89 o 2 12 0 3324.07 3098.61 50.15 o 3 12 0 8588.37 8158.56 96.70 o 4 12 0 2409.97 2484.13 46.57 o 5 12 0 2755.58 2466.44 54.08 o 6 12 0 3844.98 3885.68 67.10 o 7 12 0 21.49 -3.70 26.02 o 8 12 0 45.40 13.57 27.47 o 9 12 0 60.58 11.60 29.12 o 10 12 0 239.89 186.44 50.35 o 11 12 0 218.65 358.82 66.48 o 12 12 0 0.65 5.66 94.35 o 1 13 0 1679.12 1769.97 37.05 o 2 13 0 2887.50 2643.70 46.32 o 3 13 0 4061.03 3856.01 52.85 o 4 13 0 96.25 111.95 20.01 o 5 13 0 1529.56 1514.94 47.82 o 6 13 0 493.78 538.31 28.98 o 7 13 0 1.87 10.49 28.32 o 8 13 0 118.30 132.61 31.40 o 9 13 0 964.76 1083.24 39.91 o 10 13 0 149.31 267.76 49.22 o 11 13 0 295.51 376.56 72.17 o 0 14 0 42.55 23.07 25.45 o 1 14 0 628.27 557.64 23.73 o 2 14 0 118.90 85.13 20.30 o 3 14 0 363.17 292.79 16.24 o 4 14 0 280.70 292.09 24.07 o 5 14 0 3.19 -25.87 25.87 o 6 14 0 95.12 69.21 27.31 o 7 14 0 408.57 423.77 32.90 o 8 14 0 53.13 61.53 38.71 o 9 14 0 9.78 -41.61 41.61 o 10 14 0 69.28 39.75 45.57 o 11 14 0 278.59 346.27 55.09 o 1 15 0 21.90 16.97 19.44 o 2 15 0 2324.63 2135.44 45.28 o 3 15 0 325.22 284.53 39.92 o 4 15 0 945.13 773.89 30.68 o 5 15 0 142.43 171.45 29.67 o 6 15 0 63.92 76.55 27.60 o 7 15 0 9.97 54.81 35.20 o 8 15 0 167.44 166.46 39.59 o 9 15 0 1.24 -11.06 52.72 o 10 15 0 1.66 -4.39 48.90 o 0 16 0 1109.37 1062.72 46.29 o 1 16 0 1484.41 1466.03 39.60 o 2 16 0 1.23 -2.15 25.50 o 3 16 0 5180.33 5169.66 104.60 o 4 16 0 792.30 785.89 31.22 o 5 16 0 311.49 284.90 28.33 o 6 16 0 48.67 74.66 35.44 o 7 16 0 821.98 907.20 46.57 o 8 16 0 220.55 295.12 51.61 o 9 16 0 233.51 375.20 62.67 o 10 16 0 154.56 120.88 53.86 o 1 17 0 4403.09 4329.94 70.61 o 2 17 0 122.07 105.78 26.58 o 3 17 0 23.75 48.29 25.86 o 4 17 0 8.97 -26.74 26.74 o 5 17 0 774.04 820.40 44.46 o 6 17 0 133.32 93.54 35.50 o 7 17 0 232.73 285.65 54.83 o 8 17 0 50.00 32.58 57.03 o 9 17 0 22.07 10.38 101.32 o 10 17 0 30.12 22.39 85.38 o 0 18 0 1145.73 1286.89 114.56 o 1 18 0 63.49 137.43 26.67 o 2 18 0 141.15 89.90 28.31 o 3 18 0 214.65 166.19 29.56 o 4 18 0 58.20 66.96 30.21 o 5 18 0 32.76 37.29 30.37 o 6 18 0 266.29 256.35 42.34 o 7 18 0 282.73 323.83 58.27 o 8 18 0 26.79 -39.41 57.37 o 9 18 0 222.21 185.12 67.13 o 1 19 0 864.56 782.23 34.75 o 2 19 0 655.07 721.90 36.54 o 3 19 0 15.14 58.12 30.38 o 4 19 0 19.06 43.43 29.35 o 5 19 0 389.32 406.40 41.31 o 6 19 0 237.46 320.51 53.73 o 7 19 0 73.13 25.39 54.06 o 8 19 0 48.25 143.52 63.83 o 0 20 0 961.96 885.84 53.01 o 1 20 0 166.33 245.38 31.83 o 2 20 0 100.61 58.90 30.30 o 3 20 0 148.68 205.45 32.79 o 4 20 0 105.44 86.10 41.16 o 5 20 0 93.77 138.45 51.91 o 6 20 0 144.14 150.14 76.40 o 7 20 0 110.81 201.38 58.88 o 8 20 0 9.53 -64.36 64.36 o 1 21 0 223.02 271.39 36.63 o 2 21 0 75.33 106.43 34.17 o 3 21 0 0.64 47.31 38.60 o 4 21 0 47.20 52.58 49.70 o 5 21 0 72.58 77.60 53.97 o 6 21 0 88.77 74.35 61.28 o 7 21 0 74.93 127.43 96.57 o 0 22 0 8.56 25.54 61.90 o 1 22 0 234.40 337.81 45.49 o 2 22 0 9.04 47.37 41.01 o 3 22 0 518.32 541.68 47.23 o 4 22 0 203.56 240.01 44.95 o 5 22 0 41.23 -13.30 60.85 o 6 22 0 2.73 -59.14 59.14 o 1 23 0 312.23 318.90 60.61 o 2 23 0 129.62 186.25 62.25 o 3 23 0 153.16 190.16 116.22 o 4 23 0 24.08 -50.46 56.98 o 5 23 0 331.28 431.11 115.48 o 0 24 0 13.10 101.23 76.40 o 1 24 0 35.45 -55.22 55.22 o 2 24 0 5.26 -36.41 60.83 o 3 24 0 321.91 293.17 66.72 o -13 0 1 23.78 -89.99 89.99 o -11 0 1 1091.64 1106.28 60.43 o -9 0 1 3055.32 2851.98 166.66 o -7 0 1 1446.09 1289.52 48.15 o -5 0 1 2117.74 2003.69 31.83 o -3 0 1 27708.11 28559.04 290.40 o -1 0 1 39220.43 28057.29 853.36 o 1 0 1 9773.60 9210.19 204.22 o 3 0 1 14582.27 14419.90 181.77 o 5 0 1 5140.16 4542.12 89.69 o 7 0 1 1085.37 988.38 42.47 o 9 0 1 553.60 465.59 41.79 o 11 0 1 441.41 482.37 53.47 o 13 0 1 52.00 86.80 91.04 o -13 1 1 54.08 69.69 58.76 o -12 1 1 91.37 44.86 52.65 o -11 1 1 936.34 962.04 40.56 o -10 1 1 1.69 46.24 28.54 o -9 1 1 5427.16 5250.21 94.33 o -8 1 1 53.13 60.34 22.26 o -7 1 1 1226.41 1145.69 25.32 o -6 1 1 205.76 216.46 16.23 o -5 1 1 18205.32 19063.38 169.10 o -4 1 1 5152.66 5268.95 43.83 o -3 1 1 14700.76 15853.66 114.69 o -2 1 1 15438.39 16588.36 138.55 o -1 1 1 428.32 430.14 10.68 o 1 1 1 3786.91 4059.53 31.28 o 2 1 1 134.52 107.86 8.24 o 3 1 1 11326.36 11588.20 128.87 o 4 1 1 109.65 94.42 17.00 o 5 1 1 11754.07 12306.08 128.33 o 6 1 1 1641.07 1509.89 26.85 o 7 1 1 1784.60 1591.03 36.98 o 8 1 1 159.41 151.73 26.21 o 9 1 1 3077.27 2979.17 58.37 o 10 1 1 44.83 52.45 29.03 o 11 1 1 535.64 557.61 38.40 o 12 1 1 159.18 181.83 40.51 o 13 1 1 56.19 19.98 50.89 o -13 2 1 208.01 110.05 63.32 o -12 2 1 143.41 100.10 39.80 o -11 2 1 816.17 826.15 40.23 o -10 2 1 781.48 837.37 57.94 o -9 2 1 389.13 431.88 29.33 o -8 2 1 33.30 30.41 14.70 o -7 2 1 11993.97 11901.09 137.80 o -6 2 1 215.54 188.56 10.63 o -5 2 1 395.38 315.80 7.87 o -4 2 1 539.54 579.41 10.46 o -3 2 1 43278.70 43266.96 478.53 o -2 2 1 2577.84 2915.83 34.87 o -1 2 1 844.21 837.29 10.12 o 0 2 1 1062.30 1149.18 26.92 o 1 2 1 4790.05 5161.86 48.91 o 2 2 1 7220.72 7436.25 93.20 o 3 2 1 32677.05 33027.71 359.38 o 4 2 1 6179.10 6291.20 66.89 o 5 2 1 35.36 6.77 12.43 o 6 2 1 728.42 634.79 14.92 o 7 2 1 12699.87 12823.70 149.28 o 8 2 1 1397.57 1465.11 58.19 o 9 2 1 451.61 531.16 30.47 o 10 2 1 1771.87 1727.19 49.86 o 11 2 1 709.59 692.59 39.57 o 12 2 1 94.24 124.30 39.88 o 13 2 1 111.26 162.89 43.92 o -13 3 1 91.22 76.90 65.97 o -12 3 1 230.73 392.38 83.82 o -11 3 1 5.81 -32.39 32.39 o -10 3 1 22.84 -16.88 28.83 o -9 3 1 293.14 364.48 38.11 o -8 3 1 923.25 943.64 25.47 o -7 3 1 983.43 967.85 15.35 o -6 3 1 1367.67 1377.20 23.27 o -5 3 1 24.04 60.83 7.90 o -4 3 1 2026.55 2286.33 31.15 o -3 3 1 5442.60 5281.60 69.47 o -2 3 1 5905.79 7189.39 81.69 o -1 3 1 2530.68 2535.82 29.78 o 0 3 1 64.20 103.35 10.95 o 1 3 1 93.48 91.28 6.95 o 2 3 1 21978.18 23103.71 283.41 o 3 3 1 80.67 120.21 8.17 o 4 3 1 5.12 17.95 11.04 o 5 3 1 2699.48 2915.05 35.67 o 6 3 1 1859.39 1861.47 41.90 o 7 3 1 4.18 0.28 13.64 o 8 3 1 227.87 237.33 12.63 o 9 3 1 804.09 851.25 33.64 o 10 3 1 24.25 -26.12 33.78 o 11 3 1 289.85 307.97 57.54 o 12 3 1 131.52 177.23 39.91 o 13 3 1 2.51 -7.35 40.50 o -13 4 1 32.94 44.77 66.47 o -12 4 1 12.10 28.68 43.20 o -11 4 1 285.90 259.88 38.44 o -10 4 1 246.18 276.81 31.91 o -9 4 1 345.49 306.98 28.05 o -8 4 1 2143.23 2238.15 43.56 o -7 4 1 4250.74 4273.94 54.39 o -6 4 1 1967.13 1776.95 20.78 o -5 4 1 467.63 524.61 15.24 o -4 4 1 899.50 864.75 20.39 o -3 4 1 32942.05 32240.32 398.79 o -2 4 1 30055.64 28873.50 351.98 o -1 4 1 28185.72 27177.54 331.14 o 0 4 1 28454.82 26760.02 291.44 o 1 4 1 14237.90 14454.08 159.08 o 2 4 1 17.32 16.15 6.42 o 3 4 1 46472.77 46712.79 569.55 o 4 4 1 7327.34 8022.20 109.12 o 5 4 1 916.11 1109.45 19.66 o 6 4 1 1394.22 1365.61 23.14 o 7 4 1 3762.66 3577.07 45.95 o 8 4 1 76.13 43.21 13.75 o 9 4 1 74.64 73.12 20.85 o 10 4 1 10.43 8.27 30.66 o 11 4 1 201.81 159.38 37.51 o 12 4 1 9.01 -14.76 46.07 o 13 4 1 56.42 50.36 51.68 o -13 5 1 132.86 122.79 61.07 o -12 5 1 337.58 394.97 47.43 o -11 5 1 318.39 383.70 37.55 o -10 5 1 54.73 60.41 31.79 o -9 5 1 2729.52 2659.09 42.41 o -8 5 1 893.11 916.38 22.26 o -7 5 1 205.80 194.63 10.82 o -6 5 1 2508.14 2366.83 36.04 o -5 5 1 24898.15 25208.80 282.66 o -4 5 1 18.82 32.70 7.44 o -3 5 1 52.87 74.40 8.28 o -2 5 1 3796.83 4209.64 55.57 o -1 5 1 12193.56 12534.20 154.92 o 0 5 1 5740.30 6410.83 81.05 o 1 5 1 28079.38 27507.54 335.59 o 2 5 1 941.77 1167.25 17.69 o 3 5 1 122.23 70.47 8.65 o 4 5 1 456.01 487.24 15.13 o 5 5 1 13163.98 13502.70 170.66 o 6 5 1 3990.16 4397.31 44.11 o 7 5 1 0.31 3.53 13.90 o 8 5 1 1978.44 1904.73 30.03 o 9 5 1 2472.67 2396.68 40.42 o 10 5 1 100.51 61.01 31.07 o 11 5 1 137.58 128.49 36.72 o 12 5 1 308.69 263.79 40.17 o 13 5 1 216.86 110.82 57.08 o -13 6 1 29.57 -22.39 63.35 o -12 6 1 1.76 -7.52 45.86 o -11 6 1 236.27 245.90 36.58 o -10 6 1 1024.05 1126.08 43.18 o -9 6 1 1074.84 1115.06 25.38 o -8 6 1 385.54 352.94 15.15 o -7 6 1 36.14 9.88 13.43 o -6 6 1 1785.25 1749.33 27.04 o -5 6 1 830.44 731.08 17.17 o -4 6 1 7518.81 7759.94 102.55 o -3 6 1 815.65 814.65 22.97 o -2 6 1 118.64 174.14 10.05 o -1 6 1 257.86 298.84 10.10 o 0 6 1 8466.67 8400.33 105.96 o 1 6 1 1634.47 1709.11 26.66 o 2 6 1 2.95 10.63 6.24 o 3 6 1 318.31 350.27 19.43 o 4 6 1 5916.32 5909.25 78.31 o 5 6 1 312.91 300.19 14.35 o 6 6 1 410.35 544.82 17.61 o 7 6 1 426.16 383.30 18.13 o 8 6 1 487.75 475.98 19.39 o 9 6 1 743.01 746.20 28.31 o 10 6 1 787.55 931.34 41.06 o 11 6 1 198.19 168.76 37.64 o 12 6 1 2.66 -16.67 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