#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212159.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_2212159_Fobs loop_ _publ_author_name 'Rinderspacher, Alison' 'Gribble, Gordon W.' 'Butcher, Ray J.' 'Jasinski, Jerry P.' _publ_section_title ; 2,3-Diiodo-1-(phenylsulfonyl)-1H-indole ; _journal_coeditor_code FL2087 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o671 _journal_page_last o672 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_date 06-12-12 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 109.550(3) _cell_angle_gamma 90 _cell_length_a 10.4680(15) _cell_length_b 11.9852(18) _cell_length_c 12.4945(19) _[local]_cod_data_source_file fl2087Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 3873.39 4373.63 208.42 o 4 0 0 3116.78 3749.43 167.74 o 6 0 0 3549.09 3864.60 191.12 o 8 0 0 208.50 243.01 13.75 o 10 0 0 353.74 388.37 22.04 o 12 0 0 88.18 129.63 7.99 o 1 1 0 328.81 0.00 18.42 x 2 1 0 214.68 219.82 12.12 o 3 1 0 1594.88 1811.46 87.20 o 4 1 0 1367.78 1559.86 74.97 o 5 1 0 740.21 810.01 41.04 o 6 1 0 528.92 593.15 29.42 o 7 1 0 481.98 544.62 27.39 o 8 1 0 675.95 746.15 37.74 o 9 1 0 197.99 214.99 14.09 o 10 1 0 541.25 576.71 31.25 o 11 1 0 32.10 35.18 8.77 o 12 1 0 164.10 177.12 11.65 o 0 2 0 701.08 0.00 38.77 x 1 2 0 520.41 0.00 28.74 x 2 2 0 1553.55 1673.45 85.77 o 3 2 0 4.50 0.65 2.51 < 4 2 0 427.12 464.18 23.87 o 5 2 0 8.73 9.77 3.61 < 6 2 0 134.59 150.60 9.36 o 7 2 0 301.26 328.81 18.14 o 8 2 0 8.98 6.08 5.49 < 9 2 0 0.96 2.98 6.26 < 10 2 0 -0.81 2.90 8.60 < 11 2 0 42.05 50.40 9.27 o 12 2 0 38.66 37.01 7.08 o 1 3 0 584.71 661.40 32.55 o 2 3 0 35.72 32.63 3.27 o 3 3 0 879.15 952.21 48.80 o 4 3 0 197.34 232.94 11.88 o 5 3 0 111.97 129.05 7.88 o 6 3 0 481.63 509.39 27.76 o 7 3 0 370.52 374.37 22.19 o 8 3 0 458.01 476.29 27.25 o 9 3 0 68.68 72.16 8.24 o 10 3 0 356.93 382.72 22.51 o 11 3 0 -1.14 0.67 9.74 < 12 3 0 41.80 39.30 14.92 < 0 4 0 23.41 19.79 3.04 o 1 4 0 286.13 320.92 16.53 o 2 4 0 3.32 2.09 2.86 < 3 4 0 4.74 0.92 2.92 < 4 4 0 145.36 143.23 9.29 o 5 4 0 57.96 55.44 5.29 o 6 4 0 82.67 76.64 6.91 o 7 4 0 172.04 172.48 11.64 o 8 4 0 63.04 62.00 7.56 o 9 4 0 -2.45 4.87 7.64 < 10 4 0 84.51 80.96 10.19 o 11 4 0 56.70 59.27 10.91 o 12 4 0 87.62 86.78 16.32 o 1 5 0 401.90 451.08 22.79 o 2 5 0 5.47 8.83 3.39 < 3 5 0 120.90 128.91 8.35 o 4 5 0 89.10 89.28 7.27 o 5 5 0 595.56 602.07 33.64 o 6 5 0 337.94 333.71 20.02 o 7 5 0 96.79 98.24 8.51 o 8 5 0 194.79 183.02 13.76 o 9 5 0 124.45 124.24 11.60 o 10 5 0 107.28 105.30 12.07 o 11 5 0 252.90 244.08 20.61 o 12 5 0 134.58 132.30 17.29 o 0 6 0 2988.73 3019.99 162.07 o 1 6 0 27.62 20.19 4.28 o 2 6 0 3129.89 3348.86 171.75 o 3 6 0 41.88 37.23 5.11 o 4 6 0 1481.62 1548.85 81.77 o 5 6 0 83.76 79.11 7.47 o 6 6 0 411.09 397.58 23.99 o 7 6 0 30.16 28.67 6.17 o 8 6 0 712.61 667.97 40.88 o 9 6 0 -2.59 0.41 11.63 < 10 6 0 3.13 4.82 13.74 < 11 6 0 3.82 13.28 14.92 < 12 6 0 14.53 16.44 17.04 < 1 7 0 176.68 197.83 11.86 o 2 7 0 127.28 137.56 9.32 o 3 7 0 177.71 186.54 11.92 o 4 7 0 45.70 45.23 6.06 o 5 7 0 118.23 133.37 9.74 o 6 7 0 633.91 657.82 37.38 o 7 7 0 100.57 88.59 9.75 o 8 7 0 315.03 298.69 20.97 o 9 7 0 11.25 11.29 10.76 < 10 7 0 91.51 92.41 13.39 o 11 7 0 -4.18 0.56 14.97 < 0 8 0 1338.59 1302.40 73.29 o 1 8 0 -0.52 0.52 5.32 < 2 8 0 1963.42 1985.34 107.90 o 3 8 0 115.86 104.98 9.29 o 4 8 0 896.73 923.23 50.09 o 5 8 0 183.19 194.81 12.84 o 6 8 0 413.25 443.52 24.59 o 7 8 0 21.23 19.85 7.09 o 8 8 0 271.81 259.72 18.34 o 9 8 0 119.21 124.00 12.11 o 10 8 0 26.84 42.49 12.59 < 11 8 0 40.29 32.01 14.89 < 1 9 0 2043.60 1973.27 111.34 o 2 9 0 346.76 321.94 20.89 o 3 9 0 836.27 824.85 46.57 o 4 9 0 30.50 26.54 6.14 o 5 9 0 1229.60 1221.83 68.66 o 6 9 0 358.11 370.16 21.98 o 7 9 0 442.89 433.98 26.65 o 8 9 0 210.65 214.07 15.75 o 9 9 0 96.97 113.70 11.62 o 10 9 0 75.31 82.44 12.59 o 0 10 0 157.97 152.49 12.30 o 1 10 0 3.01 5.14 7.99 < 2 10 0 38.11 29.15 7.69 o 3 10 0 72.29 54.51 8.59 o 4 10 0 63.68 59.88 8.65 o 5 10 0 210.61 198.90 15.10 o 6 10 0 112.58 106.36 11.01 o 7 10 0 132.68 152.65 12.11 o 8 10 0 49.81 41.19 10.53 o 9 10 0 239.79 244.53 18.72 o 10 10 0 61.64 58.07 11.99 o 1 11 0 151.48 139.48 12.56 o 2 11 0 6.50 5.97 7.96 < 3 11 0 1.99 2.92 7.86 < 4 11 0 9.28 11.34 7.88 < 5 11 0 61.92 69.78 9.49 o 6 11 0 5.74 4.37 7.22 < 7 11 0 -7.80 4.11 9.58 < 8 11 0 14.67 21.67 10.75 < 9 11 0 22.98 12.50 12.35 < 0 12 0 66.93 66.69 9.32 o 1 12 0 41.49 42.14 8.27 o 2 12 0 0.04 0.04 7.77 < 3 12 0 91.57 86.76 10.15 o 4 12 0 5.17 12.46 8.56 < 5 12 0 83.71 97.83 10.26 o 6 12 0 3.89 4.37 9.52 < 7 12 0 16.61 15.09 10.63 < 8 12 0 -1.55 4.96 12.00 < 1 13 0 3.80 16.40 8.46 < 2 13 0 7.41 7.90 8.59 < 3 13 0 14.34 23.83 9.08 < 4 13 0 48.21 53.28 10.25 o 5 13 0 6.48 0.09 10.22 < 6 13 0 12.96 4.14 10.98 < 7 13 0 22.95 11.36 12.25 < 0 14 0 454.02 504.58 27.53 o 1 14 0 5.93 6.18 9.21 < 2 14 0 282.13 268.34 19.79 o 3 14 0 -7.30 0.32 9.70 < 4 14 0 237.90 231.32 18.16 o 5 14 0 9.63 17.25 10.79 < 1 15 0 238.25 255.23 18.57 o 2 15 0 4.51 3.86 10.60 < 3 15 0 460.93 483.48 28.93 o 4 15 0 33.83 39.61 11.89 < -13 0 1 31.15 31.45 8.11 o -11 0 1 20.15 22.09 5.31 o -9 0 1 155.11 150.88 11.58 o -7 0 1 2.38 2.81 5.29 < -5 0 1 886.88 1009.35 48.26 o -3 0 1 2333.39 2429.51 125.76 o -1 0 1 817.77 0.00 40.50 x 1 0 1 5582.49 0.00 357.54 x 3 0 1 4033.21 4088.44 198.83 o 5 0 1 1369.74 1604.98 74.42 o 7 0 1 1248.09 1378.58 68.18 o 9 0 1 208.38 230.40 15.17 o 11 0 1 187.29 214.23 17.67 o -13 1 1 8.58 10.81 7.46 < -12 1 1 6.59 7.55 6.35 < -11 1 1 27.62 27.94 5.61 o -10 1 1 76.52 78.09 6.39 o -9 1 1 350.33 375.02 20.42 o -8 1 1 63.19 63.49 6.51 o -7 1 1 479.24 482.58 26.76 o -6 1 1 194.88 210.55 11.66 o -5 1 1 160.62 169.62 9.75 o -4 1 1 457.91 475.79 25.34 o -3 1 1 634.89 688.48 34.55 o -2 1 1 1589.59 1691.56 86.02 o -1 1 1 99.70 0.00 5.53 x 0 1 1 142.52 0.00 7.81 x 1 1 1 34.10 0.00 3.19 x 2 1 1 1905.19 1791.53 98.75 o 3 1 1 22.46 5.17 4.07 o 4 1 1 86.46 115.57 7.54 o 5 1 1 429.39 473.23 24.72 o 6 1 1 25.31 23.77 5.24 o 7 1 1 428.33 466.07 24.81 o 8 1 1 166.63 174.89 12.50 o 9 1 1 539.65 600.81 31.21 o 10 1 1 7.87 13.15 8.17 < 11 1 1 458.71 492.78 30.84 o 12 1 1 -3.67 0.76 13.53 < -13 2 1 124.01 133.71 10.34 o -12 2 1 16.58 27.74 6.37 < -11 2 1 89.48 83.26 7.81 o -10 2 1 39.28 43.67 5.40 o -9 2 1 74.33 79.85 7.44 o -8 2 1 520.11 567.01 28.94 o -7 2 1 255.87 266.39 15.38 o -6 2 1 127.76 142.68 8.51 o -5 2 1 82.49 84.65 5.97 o -4 2 1 735.46 809.43 40.74 o -3 2 1 197.22 197.62 11.27 o -2 2 1 1070.84 1201.29 58.00 o -1 2 1 460.04 0.00 25.05 x 0 2 1 155.06 0.00 8.75 x 1 2 1 5382.28 5329.54 313.69 o 2 2 1 4807.93 4440.34 272.99 o 3 2 1 511.94 562.16 29.28 o 4 2 1 515.90 554.54 28.89 o 5 2 1 367.14 395.70 21.24 o 6 2 1 708.60 715.20 39.66 o 7 2 1 643.48 641.76 35.96 o 8 2 1 817.53 831.13 45.37 o 9 2 1 94.05 106.13 9.82 o 10 2 1 81.41 85.98 11.43 o 11 2 1 85.44 98.25 13.88 o 12 2 1 66.07 71.46 16.18 o -12 3 1 25.39 22.83 6.74 o -11 3 1 249.68 254.50 14.50 o -10 3 1 1.68 0.15 5.01 < -9 3 1 819.03 945.64 45.79 o -8 3 1 44.74 41.78 6.16 o -7 3 1 1727.17 1820.90 95.55 o -6 3 1 376.75 387.75 21.72 o -5 3 1 2197.45 2521.47 120.73 o -4 3 1 18.13 15.90 3.23 o -3 3 1 5262.23 5812.84 288.23 o -2 3 1 433.15 514.33 23.71 o -1 3 1 3106.13 3453.69 168.07 o 0 3 1 268.63 290.95 15.03 o 1 3 1 2255.67 2423.40 130.11 o 2 3 1 182.82 184.50 11.08 o 3 3 1 3640.55 3503.77 200.74 o 4 3 1 951.05 928.33 53.34 o 5 3 1 350.41 329.09 20.64 o 6 3 1 25.75 22.47 5.43 o 7 3 1 18.28 12.70 6.11 o 8 3 1 35.36 29.28 7.51 o 9 3 1 1.59 1.11 7.39 < 10 3 1 39.19 40.03 10.80 o 11 3 1 25.33 20.92 12.89 < 12 3 1 1.79 11.97 15.30 < -12 4 1 39.09 41.73 9.39 o -11 4 1 242.62 231.50 15.42 o -10 4 1 273.76 279.09 15.07 o -9 4 1 364.36 391.57 22.26 o -8 4 1 78.24 83.43 7.59 o -7 4 1 175.62 178.18 11.65 o -6 4 1 670.03 684.41 37.62 o -5 4 1 352.39 346.86 20.35 o -4 4 1 847.40 890.20 46.99 o -3 4 1 33.83 34.07 3.60 o -2 4 1 315.53 374.44 17.61 o -1 4 1 260.11 267.21 14.76 o 0 4 1 1011.54 1150.97 55.13 o 1 4 1 354.48 374.43 20.54 o 2 4 1 121.27 128.75 8.27 o 3 4 1 1469.59 1393.11 83.13 o 4 4 1 23.52 25.26 4.35 o 5 4 1 325.86 315.05 19.28 o 6 4 1 253.78 216.67 15.96 o 7 4 1 78.36 69.26 7.99 o 8 4 1 6.60 5.01 7.72 < 9 4 1 213.78 212.76 16.85 o 10 4 1 44.26 42.22 11.40 o 11 4 1 32.19 39.03 13.90 < 12 4 1 -2.51 3.96 15.35 < -12 5 1 20.12 27.21 9.87 < -11 5 1 113.10 103.84 9.01 o -10 5 1 325.11 303.92 19.11 o -9 5 1 426.46 407.07 25.29 o -8 5 1 149.99 146.28 11.15 o -7 5 1 533.80 537.35 30.50 o -6 5 1 112.88 108.99 8.65 o -5 5 1 1234.73 1240.44 68.27 o -4 5 1 222.24 238.62 13.47 o -3 5 1 763.59 858.64 42.28 o -2 5 1 145.95 152.29 9.27 o -1 5 1 1026.71 1146.64 56.06 o 0 5 1 184.38 195.99 11.45 o 1 5 1 647.93 697.72 36.01 o 2 5 1 174.21 157.61 11.39 o 3 5 1 134.34 135.84 9.16 o 4 5 1 56.71 53.03 5.77 o 5 5 1 86.39 79.16 7.60 o 6 5 1 7.00 8.81 5.52 < 7 5 1 41.56 36.72 7.61 o 8 5 1 29.90 29.17 8.89 o 9 5 1 77.94 78.84 11.68 o 10 5 1 3.58 0.47 12.41 < 11 5 1 28.74 23.33 13.89 < 12 5 1 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39.57 38.57 5.86 o 0 7 1 100.47 103.91 7.91 o 1 7 1 246.74 241.82 14.97 o 2 7 1 322.46 347.01 19.12 o 3 7 1 869.14 880.45 50.79 o 4 7 1 338.46 332.34 21.23 o 5 7 1 103.84 99.36 9.89 o 6 7 1 168.82 178.74 12.92 o 7 7 1 671.13 653.92 40.88 o 8 7 1 171.79 162.68 15.16 o 9 7 1 482.04 447.84 31.55 o 10 7 1 115.43 106.28 15.22 o 11 7 1 222.57 211.49 21.84 o -11 8 1 -6.41 1.07 13.47 < -10 8 1 2.29 2.38 9.47 < -9 8 1 7.80 2.14 8.28 < -8 8 1 3.69 0.17 6.91 < -7 8 1 162.76 176.32 12.01 o -6 8 1 33.80 40.55 6.57 o -5 8 1 133.20 151.88 10.60 o -4 8 1 1.87 6.71 5.98 < -3 8 1 264.68 301.60 16.60 o -2 8 1 5.33 2.58 5.85 < -1 8 1 806.90 830.17 44.81 o 0 8 1 182.77 178.11 12.48 o 1 8 1 565.32 555.85 31.92 o 2 8 1 93.72 94.18 8.01 o 3 8 1 555.03 547.97 31.65 o 4 8 1 152.45 147.36 11.43 o 5 8 1 367.24 353.31 22.16 o 6 8 1 496.62 507.99 29.10 o 7 8 1 113.24 112.81 10.44 o 8 8 1 166.39 151.38 13.82 o 9 8 1 133.19 129.72 13.09 o 10 8 1 175.40 157.27 17.05 o 11 8 1 -1.98 1.67 14.94 < -10 9 1 30.13 46.57 11.11 < -9 9 1 107.99 121.68 11.90 o -8 9 1 56.31 67.82 9.69 o -7 9 1 177.46 182.80 13.64 o -6 9 1 32.19 43.98 7.65 o -5 9 1 612.51 749.33 34.86 o -4 9 1 771.87 805.83 43.22 o -3 9 1 145.04 157.54 11.35 o -2 9 1 264.62 272.69 16.90 o -1 9 1 388.55 369.80 22.84 o 0 9 1 507.05 537.59 29.05 o 1 9 1 356.71 349.42 21.39 o 2 9 1 1566.77 1525.70 85.71 o 3 9 1 10.41 7.64 5.80 < 4 9 1 336.00 334.22 20.37 o 5 9 1 1.18 5.01 6.55 < 6 9 1 437.60 408.20 26.24 o 7 9 1 16.58 22.70 8.20 < 8 9 1 198.41 191.85 15.85 o 9 9 1 51.04 48.52 10.99 o 10 9 1 21.39 21.41 12.37 < -10 10 1 -0.61 9.69 16.07 < -9 10 1 51.69 55.75 11.26 o -8 10 1 132.34 141.65 12.96 o -7 10 1 30.94 39.24 9.20 o -6 10 1 5.83 23.41 8.13 < -5 10 1 68.82 79.75 9.17 o -4 10 1 93.35 94.29 9.51 o -3 10 1 14.16 17.84 7.04 < -2 10 1 136.40 132.27 11.15 o -1 10 1 6.16 0.51 6.77 < 0 10 1 109.19 96.68 9.61 o 1 10 1 0.55 2.18 6.46 < 2 10 1 -0.11 7.42 6.59 < 3 10 1 84.12 87.12 8.98 o 4 10 1 117.55 104.24 10.43 o 5 10 1 10.36 9.70 7.53 < 6 10 1 149.16 147.98 12.56 o 7 10 1 3.16 6.69 11.03 < 8 10 1 61.38 79.82 10.52 o 9 10 1 -5.32 0.74 10.91 < -9 11 1 124.40 115.98 14.45 o -8 11 1 29.79 29.42 11.40 < -7 11 1 360.58 404.81 23.49 o -6 11 1 19.83 12.65 9.23 < -5 11 1 333.92 335.74 21.34 o -4 11 1 102.97 111.58 10.34 o -3 11 1 614.19 620.13 35.32 o -2 11 1 10.94 13.18 7.44 < -1 11 1 791.10 781.34 44.44 o 0 11 1 136.65 132.26 11.90 o 1 11 1 194.96 186.46 14.02 o 2 11 1 113.69 109.33 10.37 o 3 11 1 382.93 351.77 23.54 o 4 11 1 -2.86 0.91 7.78 < 5 11 1 165.92 158.37 13.87 o 6 11 1 110.60 113.75 11.49 o 7 11 1 48.20 48.65 10.11 o 8 11 1 -4.02 3.80 10.65 < 9 11 1 16.13 29.61 12.85 < -8 12 1 397.00 397.53 26.86 o -7 12 1 64.09 66.81 12.11 o -6 12 1 366.03 354.07 23.75 o -5 12 1 30.03 34.22 9.76 o -4 12 1 700.10 719.61 40.07 o -3 12 1 -2.12 1.51 8.47 < -2 12 1 721.22 665.18 41.04 o -1 12 1 1.74 0.43 7.89 < 0 12 1 496.60 448.73 29.23 o 1 12 1 70.30 76.63 9.51 o 2 12 1 642.88 591.65 36.93 o 3 12 1 79.85 82.79 10.09 o 4 12 1 207.06 200.24 15.58 o 5 12 1 82.19 94.29 10.74 o 6 12 1 49.58 56.46 10.59 o 7 12 1 98.14 98.10 12.77 o 8 12 1 24.73 35.43 12.75 < -7 13 1 8.79 0.15 12.18 < -6 13 1 42.97 47.42 11.66 o -5 13 1 25.10 23.58 10.08 < -4 13 1 8.40 9.91 9.79 < -3 13 1 -9.06 7.63 8.83 < -2 13 1 -0.88 0.01 9.26 < -1 13 1 88.58 88.29 10.93 o 0 13 1 14.37 7.36 9.12 < 1 13 1 -3.85 1.79 9.11 < 2 13 1 73.63 72.06 10.58 o 3 13 1 5.78 7.02 13.65 < 4 13 1 24.78 40.32 9.43 < 5 13 1 115.50 121.21 12.88 o 6 13 1 28.12 43.94 11.17 < -6 14 1 38.19 46.97 13.30 < -5 14 1 73.96 75.18 12.79 o -4 14 1 64.05 66.11 12.01 o -3 14 1 40.83 45.85 11.10 o -2 14 1 70.51 81.45 10.92 o -1 14 1 67.09 66.08 10.84 o 0 14 1 33.17 44.52 10.10 o 1 14 1 217.26 228.20 16.87 o 2 14 1 32.22 39.96 10.59 o 3 14 1 17.02 14.94 10.00 < 4 14 1 24.28 23.16 10.82 < 5 14 1 74.94 83.21 12.03 o -4 15 1 -2.54 12.70 12.45 < -3 15 1 7.74 2.82 11.23 < -2 15 1 97.12 133.77 12.93 o -1 15 1 35.40 35.04 10.93 o 0 15 1 161.90 203.20 14.84 o 1 15 1 21.53 32.21 10.53 < 2 15 1 157.95 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