#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181265 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234327.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_2234327_Fobs loop_ _publ_author_name 'Legault, Claude Y.' 'Pr\'evost, Julie' _publ_section_title ; 1-Fluoro-3,3-dimethyl-1,3-dihydro-1\l^3^-benzo[d][1,2]iodoxole ; _journal_coeditor_code LH5436 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1238 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.129 _cell_angle_beta 79.007 _cell_angle_gamma 78.267 _cell_length_a 7.9826 _cell_length_b 10.1879 _cell_length_c 11.6908 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8239 _cod_data_source_file lh5436Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jp02154 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.30 _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 34.15 46.49 7.75 o 2 0 0 10049.61 9343.52 55.35 o 3 0 0 7.59 11.07 17.71 o 4 0 0 27087.13 25776.86 490.37 o 5 0 0 200.42 231.35 26.57 o 6 0 0 5658.50 5786.98 84.13 o 7 0 0 7.74 11.07 27.67 o 8 0 0 3994.11 4344.66 94.09 o 9 0 0 260.60 294.44 44.28 o -9 1 0 1428.80 1586.22 65.31 o -8 1 0 485.56 441.66 48.70 o -7 1 0 1602.29 1533.09 55.35 o -6 1 0 391.76 345.36 35.42 o -5 1 0 3800.02 3656.16 61.99 o -4 1 0 1541.44 1431.25 37.64 o -3 1 0 10220.44 9484.10 71.95 o -2 1 0 693.49 613.23 21.03 o -1 1 0 9323.13 7605.65 151.65 o 0 1 0 770.23 825.76 9.96 o 1 1 0 15259.63 14043.50 166.04 o 2 1 0 46.68 43.17 13.28 o 3 1 0 6206.47 6503.16 55.35 o 4 1 0 83.13 90.77 21.03 o 5 1 0 491.40 524.68 28.78 o 6 1 0 139.36 131.72 30.99 o 7 1 0 989.49 1046.04 52.03 o 8 1 0 393.07 479.30 45.38 o 9 1 0 46.24 39.85 43.17 o -8 2 0 32.05 0.00 40.96 o -7 2 0 2516.79 2395.38 69.74 o -6 2 0 180.67 264.55 29.89 o -5 2 0 1964.27 1803.17 48.70 o -4 2 0 775.91 822.44 34.31 o -3 2 0 6477.93 5958.55 63.09 o -2 2 0 4860.85 4609.22 47.60 o -1 2 0 1776.82 1626.07 23.25 o 0 2 0 16265.53 15606.47 191.50 o 1 2 0 2238.80 2315.68 25.46 o 2 2 0 26838.30 26240.66 327.65 o 3 2 0 635.83 585.56 22.14 o 4 2 0 5088.01 5029.85 56.45 o 5 2 0 2.79 0.00 23.25 o 6 2 0 7022.91 7300.14 89.66 o 7 2 0 9.72 34.31 28.78 o 8 2 0 1891.94 2014.60 70.84 o 9 2 0 51.74 29.89 42.06 o -8 3 0 620.53 633.16 50.92 o -7 3 0 3283.19 3331.83 77.48 o -6 3 0 558.06 577.81 38.74 o -5 3 0 625.52 659.72 38.74 o -4 3 0 808.61 727.25 35.42 o -3 3 0 14521.83 14160.84 100.73 o -2 3 0 247.64 228.03 19.92 o -1 3 0 11138.30 10738.24 61.99 o 0 3 0 77.97 110.69 11.07 o 1 3 0 79130.83 69838.95 515.83 o 2 3 0 821.30 851.22 22.14 o 3 3 0 7125.65 7241.48 58.67 o 4 3 0 122.40 143.90 18.82 o 5 3 0 18047.14 18602.91 122.87 o 6 3 0 5.67 0.00 26.57 o 7 3 0 5517.42 5533.50 88.55 o 8 3 0 10.45 7.75 32.10 o 9 3 0 3156.02 3450.27 88.55 o -8 4 0 346.53 342.04 44.28 o -7 4 0 743.34 815.80 49.81 o -6 4 0 775.64 825.76 47.60 o -5 4 0 1195.54 1162.27 48.70 o -4 4 0 1741.12 1610.57 45.38 o -3 4 0 4249.33 3940.64 60.88 o -2 4 0 4019.60 3903.00 49.81 o -1 4 0 3963.30 3914.07 44.28 o 0 4 0 2378.52 2328.96 16.60 o 1 4 0 4634.67 4881.52 44.28 o 2 4 0 3230.96 3235.53 38.74 o 3 4 0 3577.50 3656.16 46.49 o 4 4 0 990.52 986.27 33.21 o 5 4 0 1148.24 1179.98 37.64 o 6 4 0 245.80 214.74 33.21 o 7 4 0 362.14 377.46 37.64 o 8 4 0 519.71 606.59 45.38 o 9 4 0 20.46 14.39 42.06 o -7 5 0 0.77 26.57 35.42 o -6 5 0 4851.89 4913.62 90.77 o -5 5 0 15.98 46.49 26.57 o -4 5 0 4591.87 4622.50 74.16 o -3 5 0 8.36 0.00 23.25 o -2 5 0 12812.78 12706.34 96.30 o -1 5 0 977.33 1009.51 28.78 o 0 5 0 4941.23 5026.53 52.03 o 1 5 0 2409.22 2409.77 37.64 o 2 5 0 11042.88 11443.35 78.59 o 3 5 0 6478.70 6940.39 67.52 o 4 5 0 3255.52 3296.41 55.35 o 5 5 0 1627.94 1636.03 46.49 o 6 5 0 934.95 905.46 45.38 o 7 5 0 3985.77 4132.13 76.38 o 8 5 0 338.03 311.04 42.06 o 9 5 0 888.34 846.79 54.24 o -7 6 0 649.99 629.84 50.92 o -6 6 0 622.48 598.84 50.92 o -5 6 0 1491.74 1474.42 57.56 o -4 6 0 42.92 0.00 33.21 o -3 6 0 518.90 461.59 37.64 o -2 6 0 3262.05 3353.97 54.24 o -1 6 0 882.22 831.30 29.89 o 0 6 0 2932.15 2973.19 45.38 o 1 6 0 272.74 274.52 23.25 o 2 6 0 6859.84 7208.27 69.74 o 3 6 0 168.47 159.40 24.35 o 4 6 0 2848.48 2998.65 54.24 o 5 6 0 91.89 84.13 27.67 o 6 6 0 4312.24 4395.58 76.38 o 7 6 0 0.74 61.99 26.57 o 8 6 0 1831.06 1755.58 66.42 o 9 6 0 37.93 55.35 37.64 o -6 7 0 641.31 653.08 53.13 o -5 7 0 143.10 181.53 38.74 o -4 7 0 1732.78 1668.13 57.56 o -3 7 0 653.77 603.27 39.85 o -2 7 0 3221.82 3144.76 59.77 o -1 7 0 415.32 439.45 27.67 o 0 7 0 5586.35 5876.64 69.74 o 1 7 0 1734.10 1845.24 42.06 o 2 7 0 4780.20 5038.70 64.20 o 3 7 0 506.29 551.25 30.99 o 4 7 0 6119.03 6268.49 78.59 o 5 7 0 43.81 52.03 26.57 o 6 7 0 2202.87 2300.18 64.20 o 7 7 0 237.67 220.28 35.42 o 8 7 0 1139.94 1049.36 56.45 o -5 8 0 3764.97 3456.91 91.87 o -4 8 0 50.46 36.53 36.53 o -3 8 0 4118.38 4196.34 78.59 o -2 8 0 357.49 305.51 35.42 o -1 8 0 7428.79 7434.08 90.77 o 0 8 0 186.43 169.36 27.67 o 1 8 0 5698.10 5755.99 76.38 o 2 8 0 22.31 46.49 23.25 o 3 8 0 8450.10 8463.52 94.09 o 4 8 0 270.24 309.94 33.21 o 5 8 0 2369.19 2376.56 59.77 o 6 8 0 480.22 565.64 38.74 o 7 8 0 1666.09 1726.80 59.77 o 8 8 0 453.38 473.76 47.60 o -5 9 0 11.27 21.03 42.06 o -4 9 0 776.49 767.10 52.03 o -3 9 0 40.40 48.70 32.10 o -2 9 0 242.33 190.39 36.53 o -1 9 0 92.63 112.91 30.99 o 0 9 0 933.59 854.54 46.49 o 1 9 0 85.04 149.43 26.57 o 2 9 0 12.21 18.82 26.57 o 3 9 0 716.59 591.10 44.28 o 4 9 0 61.95 127.30 26.57 o 5 9 0 61.17 77.48 30.99 o 6 9 0 89.89 59.77 36.53 o 7 9 0 415.26 314.37 53.13 o -3 10 0 926.59 809.16 53.13 o -2 10 0 14.76 49.81 34.31 o -1 10 0 1227.02 1121.31 50.92 o 0 10 0 11.25 34.31 32.10 o 1 10 0 2404.13 2542.60 65.31 o 2 10 0 114.89 167.15 28.78 o 3 10 0 2600.99 2575.80 66.42 o 4 10 0 43.06 39.85 32.10 o 5 10 0 3069.77 2912.31 77.48 o 6 10 0 19.94 0.00 38.74 o -2 11 0 1257.55 1181.08 59.77 o -1 11 0 23.53 50.92 32.10 o 0 11 0 2870.94 3165.79 74.16 o 1 11 0 0.13 0.00 36.53 o 2 11 0 2652.85 2744.06 74.16 o 3 11 0 21.95 6.64 34.31 o 4 11 0 2569.28 2555.88 69.74 o 5 11 0 0.06 0.00 39.85 o 0 12 0 64.48 157.18 33.21 o 1 12 0 468.26 426.16 50.92 o 2 12 0 44.17 89.66 37.64 o 3 12 0 1.93 9.96 36.53 o -3 -12 1 11.53 0.00 43.17 o -2 -12 1 1610.36 1303.95 64.20 o -1 -12 1 154.35 166.04 38.74 o -5 -11 1 85.41 213.64 27.67 o -4 -11 1 49.01 48.70 36.53 o -3 -11 1 87.81 53.13 36.53 o -2 -11 1 308.11 311.04 35.42 o -1 -11 1 10.83 42.06 29.89 o 0 -11 1 491.46 388.53 46.49 o 1 -11 1 3.22 0.00 38.74 o 2 -11 1 668.53 643.12 52.03 o -6 -10 1 1312.27 1184.41 54.24 o -5 -10 1 124.73 71.95 38.74 o -4 -10 1 2703.49 2196.13 69.74 o -3 -10 1 3.39 67.52 27.67 o -2 -10 1 2246.42 2094.29 58.67 o -1 -10 1 25.73 38.74 29.89 o 0 -10 1 3265.33 3125.94 70.84 o 1 -10 1 504.47 444.98 37.64 o 2 -10 1 2591.77 2257.01 71.95 o 3 -10 1 54.15 71.95 33.21 o -7 -9 1 2572.35 2426.37 81.91 o -6 -9 1 19.28 16.60 34.31 o -5 -9 1 3555.74 3513.37 71.95 o -4 -9 1 6.36 0.00 28.78 o -3 -9 1 5576.66 5421.70 85.23 o -2 -9 1 30.53 36.53 27.67 o -1 -9 1 4364.08 4292.64 75.27 o 0 -9 1 75.71 67.52 27.67 o 1 -9 1 4424.62 4316.99 77.48 o 2 -9 1 3.63 11.07 28.78 o 3 -9 1 2114.98 2096.51 65.31 o 4 -9 1 238.54 232.45 38.74 o 5 -9 1 1153.09 1145.66 66.42 o -8 -8 1 296.65 319.90 48.70 o -7 -8 1 755.66 673.01 54.24 o -6 -8 1 734.49 765.99 43.17 o -5 -8 1 472.00 404.03 39.85 o -4 -8 1 103.06 136.15 28.78 o -3 -8 1 1282.11 1318.34 45.38 o -2 -8 1 243.08 244.63 30.99 o -1 -8 1 63.28 32.10 27.67 o 0 -8 1 151.04 156.08 26.57 o 1 -8 1 6.65 57.56 26.57 o 2 -8 1 64.46 71.95 27.67 o 3 -8 1 332.52 368.60 36.53 o 4 -8 1 77.81 92.98 35.42 o 5 -8 1 2.95 59.77 38.74 o -8 -7 1 1124.47 1060.43 57.56 o -7 -7 1 544.96 523.57 42.06 o -6 -7 1 961.37 1005.08 49.81 o -5 -7 1 2314.05 2264.76 58.67 o -4 -7 1 4058.21 4176.41 66.42 o -3 -7 1 3781.69 3650.62 61.99 o -2 -7 1 947.54 1001.76 36.53 o -1 -7 1 4509.29 4508.49 60.88 o 0 -7 1 796.46 851.22 32.10 o 1 -7 1 8293.48 8390.46 88.55 o 2 -7 1 9.14 37.64 24.35 o 3 -7 1 4221.88 4207.41 71.95 o 4 -7 1 20.96 88.55 24.35 o 5 -7 1 3326.67 3284.23 87.45 o 6 -7 1 21.42 33.21 36.53 o -8 -6 1 1086.64 1006.19 56.45 o -7 -6 1 51.75 79.70 32.10 o -6 -6 1 3725.69 3690.47 71.95 o -5 -6 1 150.02 153.86 28.78 o -4 -6 1 4278.91 4205.19 64.20 o -3 -6 1 0.61 49.81 16.60 o -2 -6 1 10413.55 10637.51 86.34 o -1 -6 1 26.84 27.67 18.82 o 0 -6 1 6236.33 6070.35 64.20 o 1 -6 1 445.91 442.77 27.67 o 2 -6 1 10402.94 10379.59 95.20 o 3 -6 1 10.97 60.88 21.03 o 4 -6 1 2669.01 2600.16 60.88 o 5 -6 1 18.60 50.92 27.67 o 6 -6 1 2373.50 2377.67 73.06 o 7 -6 1 6.73 46.49 43.17 o -9 -5 1 316.71 292.23 48.70 o -8 -5 1 1452.03 1409.11 60.88 o -7 -5 1 602.29 589.99 42.06 o -6 -5 1 4940.69 5080.77 76.38 o -5 -5 1 903.43 880.00 38.74 o -4 -5 1 4935.14 4990.00 66.42 o -3 -5 1 291.36 274.52 23.25 o -2 -5 1 26325.61 26445.44 456.05 o -1 -5 1 1519.21 1648.20 33.21 o 0 -5 1 970.49 918.74 26.57 o 1 -5 1 159.76 156.08 18.82 o 2 -5 1 5906.17 6082.53 68.63 o 3 -5 1 83.83 7.75 28.78 o 4 -5 1 633.44 623.20 37.64 o 5 -5 1 34.64 8.86 33.21 o 6 -5 1 454.41 470.44 43.17 o 7 -5 1 203.82 118.44 46.49 o -9 -4 1 1437.96 1424.61 65.31 o -8 -4 1 90.25 84.13 35.42 o -7 -4 1 3454.16 3320.76 68.63 o -6 -4 1 351.29 346.47 32.10 o -5 -4 1 6646.92 6752.22 78.59 o -4 -4 1 1198.60 1236.43 36.53 o -3 -4 1 12173.29 12875.70 85.23 o -2 -4 1 3066.85 2976.51 39.85 o -1 -4 1 11347.34 11924.86 70.84 o 0 -4 1 4491.01 4371.23 44.28 o 1 -4 1 4419.12 4402.22 47.60 o 2 -4 1 8850.58 8586.38 73.06 o 3 -4 1 1670.64 1685.84 39.85 o 4 -4 1 4806.92 4638.00 70.84 o 5 -4 1 1726.21 1599.50 53.13 o 6 -4 1 3013.45 3057.31 73.06 o 7 -4 1 126.12 180.43 36.53 o 8 -4 1 1901.72 1898.37 74.16 o -9 -3 1 115.43 40.96 50.92 o -8 -3 1 53.68 56.45 35.42 o -7 -3 1 457.69 426.16 39.85 o -6 -3 1 1.27 0.00 28.78 o -5 -3 1 2614.80 2611.23 52.03 o -4 -3 1 210.83 197.03 24.35 o -3 -3 1 1854.46 1856.31 34.31 o -2 -3 1 2013.09 2149.64 30.99 o -1 -3 1 13582.02 13229.92 239.09 o 0 -3 1 4390.99 4504.06 37.64 o 1 -3 1 5319.31 5043.13 44.28 o 2 -3 1 1887.02 1855.20 33.21 o 3 -3 1 10104.61 9682.23 81.91 o 4 -3 1 923.80 946.42 35.42 o 5 -3 1 3140.05 3008.61 61.99 o 6 -3 1 162.63 185.96 36.53 o 7 -3 1 2472.11 2433.01 69.74 o 8 -3 1 192.25 52.03 50.92 o -9 -2 1 1852.93 1957.04 73.06 o -8 -2 1 81.23 59.77 38.74 o -7 -2 1 1288.98 1411.32 49.81 o -6 -2 1 69.15 112.91 26.57 o -5 -2 1 14010.84 14713.19 109.59 o -4 -2 1 461.58 500.33 25.46 o -3 -2 1 14965.96 15707.20 85.23 o -2 -2 1 661.88 645.33 17.71 o -1 -2 1 77765.81 67322.91 452.73 o 0 -2 1 1025.89 970.77 17.71 o 1 -2 1 4746.28 4415.51 36.53 o 2 -2 1 237.86 226.92 17.71 o 3 -2 1 29297.08 26166.50 454.94 o 4 -2 1 24.92 27.67 21.03 o 5 -2 1 5950.79 5474.83 79.70 o 6 -2 1 182.89 235.77 30.99 o 7 -2 1 2050.12 2120.86 64.20 o 8 -2 1 172.90 100.73 40.96 o 9 -2 1 923.72 888.86 64.20 o -9 -1 1 11.30 7.75 37.64 o -8 -1 1 2874.83 3184.61 79.70 o -7 -1 1 22.67 12.18 30.99 o -6 -1 1 4719.53 4885.95 77.48 o -5 -1 1 10.34 0.00 24.35 o -4 -1 1 17581.87 17872.34 106.26 o -3 -1 1 140.07 105.16 15.50 o -2 -1 1 16133.12 15509.07 253.48 o -1 -1 1 1231.58 1195.47 17.71 o 0 -1 1 18140.55 16730.00 169.36 o 1 -1 1 2001.59 1846.34 22.14 o 2 -1 1 3989.45 3502.30 38.74 o 3 -1 1 3529.49 3280.91 45.38 o 4 -1 1 4319.04 4107.78 56.45 o 5 -1 1 3049.36 2862.50 56.45 o 6 -1 1 3996.66 3815.56 73.06 o 7 -1 1 1485.89 1460.03 54.24 o 8 -1 1 153.36 168.25 39.85 o 9 -1 1 1222.15 1104.71 66.42 o -9 0 1 346.46 371.93 52.03 o -8 0 1 215.32 237.99 36.53 o -7 0 1 541.07 490.37 43.17 o -6 0 1 72.82 52.03 30.99 o -5 0 1 33.25 40.96 23.25 o -4 0 1 57.89 34.31 22.14 o -3 0 1 67.07 53.13 16.60 o -2 0 1 51.97 68.63 13.28 o -1 0 1 8857.06 8026.28 132.83 o 0 0 1 1434.23 1440.10 8.86 o 1 0 1 7594.08 7028.95 139.47 o 2 0 1 794.54 701.79 22.14 o 3 0 1 1726.56 1768.86 32.10 o 4 0 1 3029.65 2979.83 47.60 o 5 0 1 6213.76 6757.75 78.59 o 6 0 1 1362.67 1445.64 47.60 o 7 0 1 185.63 195.92 35.42 o 8 0 1 902.58 1021.69 55.35 o 9 0 1 739.37 812.48 60.88 o -9 1 1 322.18 304.40 50.92 o -8 1 1 1656.37 1838.60 66.42 o -7 1 1 473.82 537.96 36.53 o -6 1 1 301.11 333.18 30.99 o -5 1 1 278.11 261.23 28.78 o -4 1 1 19922.17 18432.44 115.12 o -3 1 1 245.60 215.85 21.03 o -2 1 1 12810.59 11767.67 68.63 o -1 1 1 26.31 29.89 13.28 o 0 1 1 35488.51 31537.28 218.06 o 1 1 1 237.17 264.55 9.96 o 2 1 1 17580.73 16395.71 250.16 o 3 1 1 56.41 73.06 14.39 o 4 1 1 22080.82 22401.86 117.33 o 5 1 1 83.84 91.87 21.03 o 6 1 1 9325.88 9671.17 104.05 o 7 1 1 35.48 22.14 34.31 o 8 1 1 3566.17 4038.05 88.55 o 9 1 1 34.18 80.81 38.74 o -8 2 1 17.04 0.00 39.85 o -7 2 1 4376.20 4511.81 91.87 o -6 2 1 66.57 34.31 34.31 o -5 2 1 4604.00 4597.04 74.16 o -4 2 1 265.39 232.45 28.78 o -3 2 1 21396.88 20451.46 112.91 o -2 2 1 572.29 464.91 22.14 o -1 2 1 21538.27 18327.29 274.52 o 0 2 1 45.32 43.17 9.96 o 1 2 1 4683.75 4778.58 33.21 o 2 2 1 834.57 836.83 21.03 o 3 2 1 5530.35 5396.24 50.92 o 4 2 1 201.26 225.81 21.03 o 5 2 1 4824.03 4862.70 66.42 o 6 2 1 213.70 231.35 30.99 o 7 2 1 2152.20 2297.97 65.31 o 8 2 1 169.20 179.32 38.74 o 9 2 1 669.44 690.72 54.24 o -8 3 1 140.38 177.11 45.38 o -7 3 1 2119.24 2127.50 70.84 o -6 3 1 1555.72 1586.22 56.45 o -5 3 1 1882.40 1868.48 56.45 o -4 3 1 734.61 753.81 34.31 o -3 3 1 4964.09 4691.13 60.88 o -2 3 1 10.57 53.13 14.39 o -1 3 1 2684.81 2814.90 34.31 o 0 3 1 24.10 18.82 12.18 o 1 3 1 6554.40 6942.61 46.49 o 2 3 1 1023.85 1085.89 24.35 o 3 3 1 391.67 415.10 22.14 o 4 3 1 1225.28 1309.49 34.31 o 5 3 1 86.05 87.45 23.25 o 6 3 1 2582.57 2677.64 57.56 o 7 3 1 10.68 0.00 34.31 o 8 3 1 251.41 313.26 40.96 o 9 3 1 44.98 47.60 40.96 o -8 4 1 845.94 878.90 61.99 o -7 4 1 571.41 638.69 49.81 o -6 4 1 2219.91 2210.52 66.42 o -5 4 1 783.40 754.92 45.38 o -4 4 1 931.32 922.06 38.74 o -3 4 1 8781.27 8372.75 83.02 o -2 4 1 3405.06 3439.20 48.70 o -1 4 1 7011.86 6974.71 56.45 o 0 4 1 374.29 313.26 16.60 o 1 4 1 12396.98 12665.39 69.74 o 2 4 1 628.20 628.73 22.14 o 3 4 1 10469.48 10923.09 77.48 o 4 4 1 23.46 14.39 18.82 o 5 4 1 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