#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015388.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_2015388_Fobs loop_ _publ_author_name 'Garden, Simon J.' 'Pinto, Angelo C.' 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Hydrogen-bonded chains of rings linked by iodo--carbonyl interactions in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin ; _journal_coeditor_code SK3019 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o321 _journal_page_last o323 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.146 _cell_angle_gamma 90.000 _cell_length_a 9.3617 _cell_length_b 11.0930 _cell_length_c 7.6482 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file sk3019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 780' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.08 _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+1/2, z+1/2' '-x, -y, -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 0 992.01 871.27 31.97 o 3 0 0 12471.74 10666.25 353.23 o 4 0 0 34847.50 33369.95 994.38 o 5 0 0 14299.33 14345.80 519.43 o 6 0 0 3116.80 2977.47 69.61 o 7 0 0 3859.22 3928.84 127.67 o 8 0 0 11240.69 10512.32 423.23 o 9 0 0 4302.69 4302.79 192.04 o 10 0 0 1335.16 1372.26 44.62 o 11 0 0 709.41 674.55 36.46 o 2 1 0 23545.19 21762.96 384.98 o 3 1 0 9051.45 8418.03 139.88 o 4 1 0 114.39 93.44 2.70 o 5 1 0 2793.01 2722.14 45.52 o 6 1 0 7967.48 7549.09 123.85 o 7 1 0 7574.57 7560.23 210.23 o 8 1 0 700.41 675.07 29.89 o 9 1 0 338.51 259.42 17.68 o 10 1 0 5635.72 5909.49 119.99 o 11 1 0 2499.73 2484.12 67.69 o 0 2 0 10225.50 9515.98 421.45 o 1 2 0 119.63 120.92 2.66 o 2 2 0 566.31 569.94 9.05 o 3 2 0 1654.12 1578.89 27.03 o 4 2 0 3682.19 3537.99 57.46 o 5 2 0 721.94 720.24 12.28 o 6 2 0 29.80 36.42 4.33 o 7 2 0 607.79 606.88 18.85 o 8 2 0 875.00 840.18 23.93 o 9 2 0 10.55 7.41 8.73 o 10 2 0 456.13 422.64 26.88 o 11 2 0 72.89 85.63 13.98 o 1 3 0 118.10 124.47 2.34 o 2 3 0 9194.50 9513.11 136.50 o 3 3 0 710.48 806.79 11.53 o 4 3 0 400.50 391.59 9.69 o 5 3 0 770.82 766.31 17.29 o 6 3 0 1156.57 1142.71 17.77 o 7 3 0 330.07 344.26 12.19 o 8 3 0 6.60 10.22 8.68 o 9 3 0 497.93 466.59 15.75 o 10 3 0 13.43 24.00 11.01 o 11 3 0 311.51 322.97 16.90 o 0 4 0 8744.72 8535.50 124.63 o 1 4 0 7881.39 8033.16 98.58 o 2 4 0 919.00 1084.92 13.57 o 3 4 0 1602.76 1548.06 21.29 o 4 4 0 11050.14 11039.03 161.99 o 5 4 0 6922.81 6886.01 101.26 o 6 4 0 435.09 434.28 8.50 o 7 4 0 345.77 289.31 16.00 o 8 4 0 1794.95 1756.32 29.26 o 9 4 0 4456.35 4567.71 86.88 o 10 4 0 508.41 471.70 17.24 o 11 4 0 14.10 40.58 15.00 o 1 5 0 10744.41 10969.64 133.05 o 2 5 0 23988.50 23766.23 308.13 o 3 5 0 8083.60 7947.28 115.33 o 4 5 0 424.59 416.44 7.07 o 5 5 0 6336.51 6387.22 94.81 o 6 5 0 12725.89 12935.24 194.88 o 7 5 0 5950.89 5750.80 81.28 o 8 5 0 757.27 750.83 17.88 o 9 5 0 1776.31 1771.29 39.03 o 10 5 0 3616.24 3606.20 92.83 o 11 5 0 3783.46 3813.36 111.65 o 0 6 0 6224.45 5884.77 77.91 o 1 6 0 17104.06 17569.23 192.71 o 2 6 0 36.33 58.40 2.82 o 3 6 0 5609.88 5642.06 69.75 o 4 6 0 6882.63 6892.80 74.31 o 5 6 0 9426.83 9442.36 122.49 o 6 6 0 639.35 630.84 10.32 o 7 6 0 723.26 704.07 14.39 o 8 6 0 6422.86 6275.87 135.44 o 9 6 0 4190.79 4203.02 95.06 o 10 6 0 363.06 359.31 18.84 o 1 7 0 2328.13 2322.57 26.24 o 2 7 0 2230.42 2164.46 23.70 o 3 7 0 1690.03 1751.93 22.66 o 4 7 0 87.73 77.75 2.94 o 5 7 0 588.46 572.93 8.47 o 6 7 0 1665.50 1620.77 24.92 o 7 7 0 350.58 352.13 13.12 o 8 7 0 257.97 249.66 13.93 o 9 7 0 213.00 205.56 14.19 o 10 7 0 390.44 362.02 19.94 o 0 8 0 1942.42 1998.32 26.31 o 1 8 0 299.61 316.07 5.36 o 2 8 0 5.33 8.43 2.99 o 3 8 0 277.91 289.44 6.62 o 4 8 0 449.29 432.08 9.63 o 5 8 0 100.88 83.75 5.34 o 6 8 0 298.67 268.04 9.03 o 7 8 0 95.16 93.04 7.92 o 8 8 0 54.13 48.09 9.38 o 9 8 0 153.82 139.72 16.87 o 1 9 0 3725.69 3687.44 41.01 o 2 9 0 663.45 727.27 11.84 o 3 9 0 3580.20 3592.58 52.69 o 4 9 0 1.27 25.29 6.70 o 5 9 0 612.99 604.08 29.29 o 6 9 0 2034.98 1957.75 60.75 o 7 9 0 2281.95 2317.93 52.01 o 8 9 0 88.69 76.15 14.56 o 9 9 0 157.94 169.37 21.63 o 0 10 0 3179.77 3196.09 57.28 o 1 10 0 6990.14 6845.77 85.20 o 2 10 0 170.49 177.56 6.31 o 3 10 0 3131.55 3075.36 47.45 o 4 10 0 6436.27 6445.88 121.86 o 5 10 0 3261.03 3320.87 61.21 o 6 10 0 310.87 291.77 20.33 o 7 10 0 882.93 900.28 40.75 o 8 10 0 1864.59 1742.16 65.85 o 1 11 0 4283.60 4109.12 62.07 o 2 11 0 3283.53 3259.61 76.16 o 3 11 0 5000.54 4984.53 105.29 o 4 11 0 84.81 93.34 11.23 o 5 11 0 981.58 967.94 36.56 o 6 11 0 3674.87 3711.68 142.13 o 7 11 0 2988.94 3071.13 130.78 o 0 12 0 1751.94 1790.94 58.35 o 1 12 0 540.23 534.68 14.43 o 2 12 0 6.80 8.06 7.74 o 3 12 0 474.54 514.24 19.29 o 4 12 0 1536.49 1640.30 43.02 o 5 12 0 232.10 256.71 23.35 o 6 12 0 106.10 86.34 23.16 o 1 13 0 4.19 8.89 13.22 o 2 13 0 3.28 15.29 17.85 o 3 13 0 65.18 61.86 12.22 o 4 13 0 7.39 3.00 15.73 o 5 13 0 101.50 116.42 21.98 o 0 14 0 1405.55 1362.51 87.83 o 1 14 0 872.16 768.78 41.43 o 2 14 0 9.62 -4.83 26.95 o -12 1 1 1735.99 1473.68 62.52 o -11 1 1 695.55 673.34 44.19 o -10 1 1 34.47 56.75 15.95 o -9 1 1 102.00 94.05 13.58 o -8 1 1 3566.28 3661.54 58.84 o -7 1 1 1124.37 1075.28 22.23 o -6 1 1 1862.53 1806.33 34.73 o -5 1 1 80.00 74.58 4.98 o -4 1 1 6664.73 6177.10 105.46 o -3 1 1 4733.97 4269.54 78.61 o -2 1 1 52.45 48.08 2.25 o -1 1 1 352.07 192.91 13.18 o 1 1 1 5226.44 4735.61 133.31 o 2 1 1 5856.91 5732.76 94.58 o 3 1 1 59.85 77.83 2.80 o 4 1 1 7291.31 7021.07 115.13 o 5 1 1 1772.68 1649.78 29.98 o 6 1 1 4539.22 4567.62 75.41 o 7 1 1 0.78 2.06 3.77 o 8 1 1 588.43 602.50 13.93 o 9 1 1 1342.84 1341.21 29.32 o 10 1 1 2595.99 2493.19 59.66 o 11 1 1 184.10 151.01 19.77 o -11 2 1 696.26 640.38 29.74 o -10 2 1 6198.76 6455.87 166.78 o -9 2 1 3147.33 3180.82 142.93 o -8 2 1 938.15 929.36 37.49 o -7 2 1 845.43 807.23 18.80 o -6 2 1 18375.45 18630.76 336.41 o -5 2 1 10977.57 10247.32 192.00 o -4 2 1 6990.43 6533.45 90.70 o -3 2 1 1431.53 1349.30 22.02 o -2 2 1 19145.73 18377.33 262.93 o -1 2 1 46260.54 43079.72 820.36 o 0 2 1 14577.12 14182.10 196.73 o 1 2 1 257.81 250.85 4.41 o 2 2 1 18478.68 17683.53 358.81 o 3 2 1 14008.56 12912.54 237.78 o 4 2 1 21149.28 21052.51 409.52 o 5 2 1 173.40 172.12 4.08 o 6 2 1 4751.79 4760.95 64.76 o 7 2 1 5539.81 5373.52 90.42 o 8 2 1 8242.12 8122.22 161.46 o 9 2 1 286.21 314.33 12.85 o 10 2 1 790.83 741.78 22.71 o 11 2 1 2449.55 2388.64 71.42 o -11 3 1 3723.84 3679.22 173.66 o -10 3 1 862.05 786.17 31.65 o -9 3 1 968.79 950.29 54.59 o -8 3 1 10827.45 11076.30 200.66 o -7 3 1 7560.90 7457.13 111.45 o -6 3 1 3047.77 3113.52 45.91 o -5 3 1 635.81 601.60 9.93 o -4 3 1 14507.14 14059.83 187.19 o -3 3 1 20537.75 19287.51 281.46 o -2 3 1 11190.44 10411.92 136.54 o -1 3 1 351.67 382.07 5.01 o 0 3 1 21648.46 20850.92 260.37 o 1 3 1 26569.46 25816.50 341.41 o 2 3 1 13442.08 13014.97 232.41 o 3 3 1 1.33 7.95 1.98 o 4 3 1 9982.34 9914.14 139.61 o 5 3 1 12308.57 11843.46 208.66 o 6 3 1 13586.87 13429.15 173.53 o 7 3 1 493.90 467.34 9.24 o 8 3 1 3049.44 2883.00 42.12 o 9 3 1 7310.00 7098.27 142.71 o 10 3 1 5125.45 5059.12 119.71 o 11 3 1 589.17 527.52 28.00 o -11 4 1 685.52 680.27 31.90 o -10 4 1 842.41 852.67 32.27 o -9 4 1 2593.82 2751.45 74.60 o -8 4 1 442.63 436.87 14.57 o -7 4 1 644.98 636.64 15.68 o -6 4 1 4802.74 4839.51 66.71 o -5 4 1 4220.33 4013.79 65.65 o -4 4 1 2306.88 2313.38 32.11 o -3 4 1 230.61 248.16 4.28 o -2 4 1 6514.47 6325.02 83.99 o -1 4 1 12722.03 12533.75 149.39 o 0 4 1 5246.92 5202.40 63.25 o 1 4 1 88.84 104.31 1.90 o 2 4 1 5516.42 5552.99 75.31 o 3 4 1 6148.69 5909.02 85.93 o 4 4 1 4642.07 4683.90 79.16 o 5 4 1 168.40 167.84 5.98 o 6 4 1 1528.73 1477.23 22.07 o 7 4 1 5352.95 5324.57 73.39 o 8 4 1 949.45 913.09 16.54 o 9 4 1 381.99 375.32 15.45 o 10 4 1 421.31 391.03 20.05 o 11 4 1 1031.84 953.36 44.71 o -11 5 1 73.61 78.63 17.17 o -10 5 1 48.07 70.23 20.02 o -9 5 1 289.30 288.54 17.04 o -8 5 1 52.06 48.92 13.42 o -7 5 1 28.45 27.33 7.02 o -6 5 1 26.22 40.82 4.48 o -5 5 1 44.22 53.08 3.78 o -4 5 1 756.47 806.52 11.53 o -3 5 1 1.05 6.63 2.18 o -2 5 1 51.24 82.46 2.50 o -1 5 1 34.40 36.88 1.62 o 0 5 1 42.33 81.21 3.12 o 1 5 1 27.48 58.71 3.63 o 2 5 1 753.52 846.46 10.63 o 3 5 1 18.76 27.61 2.02 o 4 5 1 31.04 39.03 4.51 o 5 5 1 119.31 120.46 4.07 o 6 5 1 254.10 244.34 6.91 o 7 5 1 184.57 189.10 6.37 o 8 5 1 95.09 78.14 8.06 o 9 5 1 136.50 124.30 22.33 o 10 5 1 0.53 10.68 13.15 o -11 6 1 115.35 85.74 45.47 o -10 6 1 1542.07 1493.89 43.17 o -9 6 1 439.90 448.75 27.16 o -8 6 1 7.28 12.94 9.85 o -7 6 1 829.18 814.22 19.68 o -6 6 1 1354.89 1355.58 21.20 o -5 6 1 3423.50 3575.62 43.56 o -4 6 1 241.05 214.81 5.18 o -3 6 1 354.72 397.48 6.82 o -2 6 1 3357.95 3356.93 34.18 o -1 6 1 3284.70 3212.86 30.61 o 0 6 1 2187.63 2171.68 21.49 o 1 6 1 23.62 42.45 2.73 o 2 6 1 609.32 579.57 10.50 o 3 6 1 4438.67 4689.84 64.54 o 4 6 1 1186.36 1196.81 16.17 o 5 6 1 325.35 317.20 6.46 o 6 6 1 216.72 207.98 6.10 o 7 6 1 617.29 604.63 12.67 o 8 6 1 1942.80 1969.58 35.44 o 9 6 1 30.49 38.57 11.34 o 10 6 1 37.00 34.08 14.00 o -10 7 1 159.79 159.35 16.12 o -9 7 1 675.71 652.20 21.81 o -8 7 1 1561.02 1616.08 58.65 o -7 7 1 6856.78 7259.88 166.02 o -6 7 1 1321.57 1296.88 22.12 o -5 7 1 780.36 768.59 14.39 o -4 7 1 4421.59 4358.79 47.32 o -3 7 1 9107.21 9284.86 84.08 o -2 7 1 3013.11 3058.35 28.76 o -1 7 1 230.02 229.20 4.61 o 0 7 1 5757.59 5817.62 51.76 o 1 7 1 11764.95 11970.58 160.59 o 2 7 1 3482.68 3603.04 51.22 o 3 7 1 4.75 12.80 3.60 o 4 7 1 3306.01 3418.58 46.44 o 5 7 1 12045.98 12240.40 205.39 o 6 7 1 1965.01 1981.06 31.82 o 7 7 1 151.88 140.88 6.82 o 8 7 1 978.75 1001.74 22.40 o 9 7 1 3355.41 3352.33 86.89 o 10 7 1 2262.72 2162.31 79.67 o -10 8 1 2555.48 2400.65 83.71 o -9 8 1 4403.47 4238.36 118.75 o -8 8 1 376.56 371.92 15.47 o -7 8 1 1904.71 1760.77 83.00 o -6 8 1 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36.89 o -8 10 1 8.07 12.73 17.01 o -7 10 1 27.14 20.22 14.02 o -6 10 1 8.75 26.56 11.41 o -5 10 1 93.99 106.03 11.36 o -4 10 1 3.36 8.30 6.81 o -3 10 1 0.69 3.04 5.71 o -2 10 1 122.69 132.40 6.08 o -1 10 1 20.32 27.40 3.51 o 0 10 1 14.64 16.93 4.12 o 1 10 1 44.27 46.22 5.77 o 2 10 1 17.04 24.68 6.25 o 3 10 1 137.58 175.20 9.78 o 4 10 1 0.90 -5.87 7.94 o 5 10 1 0.09 6.38 9.10 o 6 10 1 51.00 49.12 10.66 o 7 10 1 49.32 54.53 12.69 o 8 10 1 339.09 333.77 35.00 o -7 11 1 703.81 667.27 37.56 o -6 11 1 21.12 12.18 14.40 o -5 11 1 81.68 85.59 15.59 o -4 11 1 259.46 253.87 15.77 o -3 11 1 439.81 417.30 31.91 o -2 11 1 284.44 256.09 9.34 o -1 11 1 36.86 35.48 4.48 o 0 11 1 555.91 524.38 16.26 o 1 11 1 592.90 567.44 23.30 o 2 11 1 157.94 164.03 9.43 o 3 11 1 0.55 0.83 8.69 o 4 11 1 92.20 114.52 13.15 o 5 11 1 1143.62 1113.60 38.02 o 6 11 1 262.65 262.73 19.42 o 7 11 1 239.00 235.69 19.24 o -6 12 1 1209.85 1179.90 56.81 o -5 12 1 2414.13 2345.01 75.85 o -4 12 1 745.39 733.28 27.24 o -3 12 1 91.18 104.58 18.23 o -2 12 1 2101.94 2054.81 43.91 o -1 12 1 3988.29 4018.31 93.82 o 0 12 1 1626.39 1625.58 40.69 o 1 12 1 20.59 35.84 13.21 o 2 12 1 1489.41 1457.79 39.93 o 3 12 1 3444.94 3331.00 89.66 o 4 12 1 1098.34 1084.84 39.29 o 5 12 1 101.12 127.73 24.11 o 6 12 1 470.48 397.23 23.38 o -5 13 1 342.37 292.79 26.78 o -4 13 1 2721.98 2753.78 86.53 o -3 13 1 2928.14 2852.53 83.26 o -2 13 1 627.85 552.19 34.56 o -1 13 1 82.62 84.48 15.79 o 0 13 1 1396.51 1290.26 41.71 o 1 13 1 3168.43 3053.98 83.13 o 2 13 1 2070.65 2009.52 61.32 o 3 13 1 27.76 41.46 14.79 o 4 13 1 1029.97 1022.00 39.01 o -2 14 1 1027.49 946.44 97.16 o -1 14 1 2608.44 2463.94 79.67 o 0 14 1 757.61 699.35 28.22 o 1 14 1 2.31 3.51 22.48 o 2 14 1 1208.31 1136.93 55.73 o -12 0 2 1655.88 1586.52 74.26 o -11 0 2 2834.62 2985.82 134.05 o -10 0 2 4432.37 4290.97 171.06 o -9 0 2 984.33 990.86 38.54 o -8 0 2 3637.86 3600.18 96.34 o -7 0 2 10566.54 10512.08 238.42 o -6 0 2 16517.79 15985.78 286.86 o -5 0 2 4868.27 4605.20 95.70 o -4 0 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