#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/56/2225654.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_2225654_Fobs loop_ _publ_author_name 'Thevenet, Damien' 'Neier, Reinhard' 'Sereda, Olha' 'Neels, Antonia' 'Stoeckli-Evans, Helen' _publ_section_title ; 1,4-Bis(hexyloxy)-2,5-diiodobenzene ; _journal_coeditor_code LX2134 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o837 _journal_page_last o838 _journal_volume 66 _journal_year 2010 _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 92.148 _cell_angle_gamma 90.000 _cell_length_a 9.4481 _cell_length_b 7.8455 _cell_length_c 13.4570 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8089 _[local]_cod_data_source_file lx2134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JM-24-F1 IPDS1 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.40 _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 16055.26 15491.00 404.65 o 4 0 0 8630.98 8893.84 240.13 o 6 0 0 13704.32 12992.22 440.97 o 8 0 0 2355.07 2548.70 162.31 o 10 0 0 373.07 372.74 164.32 o 1 1 0 66.73 69.26 119.86 o 2 1 0 19150.92 17702.43 440.99 o 3 1 0 1800.88 1733.60 67.50 o 4 1 0 21115.10 20649.78 454.97 o 5 1 0 1360.92 1334.69 61.97 o 6 1 0 343.95 326.88 71.44 o 7 1 0 33.79 34.96 82.16 o 8 1 0 1467.56 1509.03 82.06 o 9 1 0 1536.78 1562.73 108.74 o 10 1 0 3021.82 3152.80 129.54 o 11 1 0 270.91 267.19 148.79 o 0 2 0 40940.16 43264.84 604.77 o 1 2 0 17235.03 17762.41 255.02 o 2 2 0 4676.41 4640.65 135.51 o 3 2 0 24.84 62.47 67.09 o 4 2 0 779.30 715.58 65.98 o 5 2 0 10102.41 9752.07 166.27 o 6 2 0 5652.36 5521.11 123.28 o 7 2 0 5942.66 5858.05 112.08 o 8 2 0 2628.75 2676.46 100.48 o 9 2 0 0.39 73.98 123.09 o 10 2 0 127.17 91.53 116.86 o 11 2 0 551.27 461.44 152.62 o 1 3 0 2458.36 2488.57 115.73 o 2 3 0 3338.44 3347.69 117.31 o 3 3 0 13766.82 13045.17 304.79 o 4 3 0 2887.09 2839.93 91.30 o 5 3 0 2431.33 2385.53 91.79 o 6 3 0 9.49 13.90 82.92 o 7 3 0 597.68 686.64 76.31 o 8 3 0 531.04 435.79 90.10 o 9 3 0 4231.25 4159.07 155.74 o 10 3 0 492.97 392.20 164.43 o 11 3 0 712.48 641.46 154.38 o 0 4 0 231.43 316.15 118.85 o 1 4 0 13425.12 13830.13 191.67 o 2 4 0 30.46 35.22 72.68 o 3 4 0 140.79 131.27 79.01 o 4 4 0 4.65 17.61 99.21 o 5 4 0 7648.87 7723.18 160.98 o 6 4 0 0.68 33.62 77.33 o 7 4 0 6154.19 6284.77 198.83 o 8 4 0 452.31 311.75 105.03 o 9 4 0 122.08 63.71 108.05 o 10 4 0 25.44 -3.15 180.93 o 1 5 0 3478.83 3820.58 133.07 o 2 5 0 220.24 222.76 110.17 o 3 5 0 9763.50 10090.06 253.54 o 4 5 0 679.38 634.41 110.35 o 5 5 0 1809.02 1823.83 93.43 o 6 5 0 12.58 4.75 86.73 o 7 5 0 327.90 319.02 104.89 o 8 5 0 118.06 70.07 106.78 o 9 5 0 1841.63 1769.40 151.40 o 0 6 0 3113.59 3341.74 210.47 o 1 6 0 4459.72 4623.34 145.11 o 2 6 0 1215.55 1237.24 121.24 o 3 6 0 607.15 618.71 113.22 o 4 6 0 7.40 44.00 115.33 o 5 6 0 1854.12 1781.13 92.77 o 6 6 0 2020.92 1975.99 125.37 o 7 6 0 1739.54 1756.46 100.77 o 8 6 0 210.96 162.16 133.97 o 9 6 0 116.34 187.93 154.14 o 1 7 0 485.48 496.39 114.34 o 2 7 0 1539.03 1620.19 119.06 o 3 7 0 1049.44 1012.33 147.91 o 4 7 0 2163.03 2232.33 117.95 o 5 7 0 1324.89 1258.12 126.46 o 6 7 0 20.40 14.80 113.13 o 7 7 0 4.12 96.69 149.13 o 8 7 0 608.88 423.05 168.88 o 0 8 0 3498.78 3574.40 226.32 o 1 8 0 168.61 138.17 152.07 o 2 8 0 874.67 766.79 158.99 o 3 8 0 390.04 345.57 138.30 o 4 8 0 467.25 338.07 140.75 o 5 8 0 48.96 54.46 161.13 o 6 8 0 1767.86 1584.02 169.03 o 1 9 0 34.63 -11.09 186.13 o 2 9 0 1200.56 1168.42 179.45 o 3 9 0 0.71 17.49 183.90 o 4 9 0 1256.53 822.90 198.68 o -11 0 1 1976.86 1878.52 192.74 o -9 0 1 9210.98 9360.86 233.96 o -7 0 1 1434.99 1443.99 128.85 o -5 0 1 4027.02 3835.37 111.35 o -3 0 1 21248.33 19660.70 437.59 o -1 0 1 17.25 46.49 161.17 o 1 0 1 5429.31 5185.30 268.62 o 3 0 1 28154.26 28191.15 824.18 o 5 0 1 6678.36 6495.16 248.13 o 7 0 1 1299.21 1381.36 127.95 o 9 0 1 7248.31 7193.72 616.00 o 11 0 1 1583.71 1595.93 266.15 o -11 1 1 864.20 625.60 166.57 o -10 1 1 3.48 2.70 116.25 o -9 1 1 20.88 119.72 135.84 o -8 1 1 33.47 10.05 94.27 o -7 1 1 8793.08 8930.72 223.78 o -6 1 1 572.14 562.16 77.38 o -5 1 1 3322.43 3056.27 80.69 o -4 1 1 838.15 814.97 62.37 o -3 1 1 177.15 170.49 61.34 o -2 1 1 183.91 169.52 67.24 o -1 1 1 4936.69 4762.27 139.20 o 0 1 1 9903.29 9820.64 289.82 o 1 1 1 16236.36 16248.49 302.85 o 2 1 1 1053.53 1058.19 95.64 o 3 1 1 853.71 865.89 76.51 o 4 1 1 257.93 266.29 69.08 o 5 1 1 17948.41 17342.63 493.67 o 6 1 1 1601.41 1534.57 82.78 o 7 1 1 8529.50 9019.61 121.04 o 8 1 1 7.94 -14.04 84.95 o 9 1 1 104.85 51.78 103.43 o 10 1 1 123.53 21.14 128.82 o 11 1 1 1201.82 1089.29 169.24 o -11 2 1 986.72 770.64 168.84 o -10 2 1 1437.16 1287.67 124.45 o -9 2 1 3043.03 3046.64 135.12 o -8 2 1 1116.90 1159.58 77.37 o -7 2 1 485.01 450.35 75.57 o -6 2 1 80.10 38.36 67.63 o -5 2 1 1751.85 1697.53 66.26 o -4 2 1 9240.55 8825.00 184.21 o -3 2 1 13796.44 13165.07 328.49 o -2 2 1 9328.72 9233.83 144.22 o -1 2 1 2418.01 2533.55 125.80 o 0 2 1 235.74 299.30 101.99 o 1 2 1 6772.68 7094.04 234.59 o 2 2 1 9206.26 9297.09 228.48 o 3 2 1 20855.73 20687.44 528.06 o 4 2 1 4728.01 4307.89 94.26 o 5 2 1 2245.26 2227.08 82.12 o 6 2 1 0.75 -27.97 80.87 o 7 2 1 1714.58 1878.74 85.43 o 8 2 1 867.93 896.10 97.45 o 9 2 1 2818.44 2867.22 107.78 o 10 2 1 1401.37 1343.54 150.08 o 11 2 1 558.31 413.17 185.68 o -11 3 1 146.92 112.87 141.70 o -10 3 1 64.81 -17.85 144.67 o -9 3 1 289.24 309.89 141.09 o -8 3 1 1351.34 1311.66 88.38 o -7 3 1 2187.32 2157.52 88.66 o -6 3 1 4929.42 5065.29 97.24 o -5 3 1 456.67 381.16 83.14 o -4 3 1 556.98 551.79 68.93 o -3 3 1 608.29 655.62 71.03 o -2 3 1 5771.17 5454.53 125.19 o -1 3 1 4023.40 4014.88 125.38 o 0 3 1 18438.39 18983.59 297.18 o 1 3 1 5613.15 5842.73 150.09 o 2 3 1 1572.04 1469.23 96.13 o 3 3 1 253.09 225.01 68.56 o 4 3 1 722.81 641.71 75.58 o 5 3 1 3096.38 3150.19 98.33 o 6 3 1 8172.69 8466.21 235.47 o 7 3 1 784.78 824.72 89.21 o 8 3 1 886.27 973.38 100.03 o 9 3 1 49.51 89.68 92.99 o 10 3 1 615.39 487.00 161.25 o 11 3 1 202.49 133.24 264.11 o -10 4 1 2239.79 2172.34 188.64 o -9 4 1 1.62 -33.89 116.27 o -8 4 1 3010.27 3051.04 125.11 o -7 4 1 212.98 191.75 71.81 o -6 4 1 171.47 133.83 69.50 o -5 4 1 423.24 375.37 85.36 o -4 4 1 13391.07 13901.86 274.75 o -3 4 1 261.26 215.00 67.13 o -2 4 1 9711.70 9520.94 151.68 o -1 4 1 486.49 570.24 87.89 o 0 4 1 110.42 112.92 76.02 o 1 4 1 164.38 192.13 88.54 o 2 4 1 14533.53 14710.05 461.43 o 3 4 1 533.31 461.82 79.20 o 4 4 1 8940.20 9206.58 136.80 o 5 4 1 239.67 223.64 92.86 o 6 4 1 0.47 -11.90 79.40 o 7 4 1 197.06 109.19 79.92 o 8 4 1 2833.03 3000.35 103.59 o 9 4 1 20.33 -4.96 116.11 o 10 4 1 2814.20 2802.22 145.13 o -9 5 1 30.79 -78.30 134.92 o -8 5 1 1966.52 2022.36 106.95 o -7 5 1 18.06 -42.45 103.36 o -6 5 1 4776.49 4740.66 143.91 o -5 5 1 162.07 152.20 84.87 o -4 5 1 391.17 382.12 85.22 o -3 5 1 331.98 349.73 77.84 o -2 5 1 6181.77 6422.16 142.70 o -1 5 1 67.19 86.03 103.49 o 0 5 1 8714.99 8906.74 167.25 o 1 5 1 3.78 -1.09 108.47 o 2 5 1 484.59 518.01 117.11 o 3 5 1 86.29 77.76 97.45 o 4 5 1 1571.96 1608.89 101.71 o 5 5 1 344.09 293.02 94.52 o 6 5 1 6959.49 7111.13 151.85 o 7 5 1 580.98 492.74 105.61 o 8 5 1 1574.10 1421.01 131.02 o 9 5 1 2.97 -7.93 133.55 o -9 6 1 732.58 534.23 152.57 o -8 6 1 1074.07 826.58 121.20 o -7 6 1 739.75 587.37 118.65 o -6 6 1 224.36 210.53 113.10 o -5 6 1 29.32 77.51 95.41 o -4 6 1 3004.10 3070.83 109.44 o -3 6 1 3239.94 3509.79 117.10 o -2 6 1 1977.38 2037.61 117.64 o -1 6 1 410.97 414.23 104.65 o 0 6 1 190.97 173.39 107.78 o 1 6 1 1548.52 1601.14 123.85 o 2 6 1 5604.31 5769.03 142.30 o 3 6 1 3532.07 3546.81 144.07 o 4 6 1 3564.72 3450.19 126.24 o 5 6 1 22.00 49.53 98.94 o 6 6 1 9.07 -3.27 112.15 o 7 6 1 320.18 316.90 110.85 o 8 6 1 1446.17 1303.77 173.94 o 9 6 1 663.50 510.86 134.79 o -8 7 1 326.06 180.62 213.81 o -7 7 1 1089.54 902.07 130.65 o -6 7 1 707.22 625.54 119.66 o -5 7 1 1146.53 1124.50 123.51 o -4 7 1 574.32 505.80 121.92 o -3 7 1 18.59 -2.22 108.15 o -2 7 1 1528.28 1510.88 108.19 o -1 7 1 3110.09 3108.15 127.92 o 0 7 1 1988.73 2004.59 129.81 o 1 7 1 1484.66 1559.34 127.50 o 2 7 1 20.47 5.05 124.08 o 3 7 1 232.97 196.90 160.09 o 4 7 1 1291.58 1209.54 154.19 o 5 7 1 2137.80 2192.98 168.82 o 6 7 1 1351.60 1249.92 142.51 o 7 7 1 1426.82 1334.39 147.92 o -6 8 1 67.52 86.58 132.20 o -5 8 1 948.21 761.36 169.84 o -4 8 1 3.66 3.07 124.32 o -3 8 1 2700.18 2704.50 141.43 o -2 8 1 6.30 14.07 125.45 o -1 8 1 218.32 229.19 129.17 o 0 8 1 13.99 22.69 144.39 o 1 8 1 1079.35 1101.75 159.55 o 2 8 1 263.06 266.57 168.54 o 3 8 1 2398.41 2291.88 215.49 o 4 8 1 153.13 104.93 167.68 o 5 8 1 739.40 744.90 180.36 o 6 8 1 27.03 -2.43 190.76 o -4 9 1 7.41 86.37 177.67 o -3 9 1 250.52 230.60 176.61 o -2 9 1 20.81 13.98 173.41 o -1 9 1 2215.28 2249.93 182.03 o 0 9 1 107.26 59.07 186.13 o 1 9 1 1168.34 1176.79 197.15 o 2 9 1 11.38 101.12 277.54 o 3 9 1 66.27 102.38 256.22 o 4 9 1 51.08 34.21 212.27 o -10 0 2 8.46 -8.42 200.29 o -8 0 2 3938.83 4019.93 232.51 o -6 0 2 15875.66 15835.54 578.49 o -4 0 2 2352.50 2200.01 113.51 o -2 0 2 13511.97 11868.52 653.52 o 0 0 2 27980.45 26689.91 474.02 o 2 0 2 5132.32 5137.84 194.76 o 4 0 2 1936.64 1817.36 133.39 o 6 0 2 11983.23 12304.66 412.40 o 8 0 2 51.19 76.55 93.45 o 10 0 2 1048.54 938.88 209.69 o -11 1 2 292.03 248.57 183.27 o -10 1 2 3311.07 3184.31 140.25 o -9 1 2 765.46 702.85 115.43 o -8 1 2 1236.52 1218.55 85.15 o -7 1 2 49.31 79.13 77.57 o -6 1 2 2064.80 2107.67 79.94 o -5 1 2 1205.02 1165.21 58.40 o -4 1 2 23032.17 21719.41 383.64 o -3 1 2 1597.85 1411.42 69.73 o -2 1 2 15673.86 14534.94 220.48 o -1 1 2 1438.86 1408.11 129.64 o 0 1 2 106.02 117.86 119.83 o 1 1 2 1539.01 1604.55 140.08 o 2 1 2 19804.46 19134.42 396.05 o 3 1 2 3189.73 3177.94 98.82 o 4 1 2 6100.24 6020.82 105.54 o 5 1 2 232.89 210.15 56.80 o 6 1 2 357.26 319.78 70.73 o 7 1 2 253.91 207.30 78.00 o 8 1 2 7009.21 7227.77 117.67 o 9 1 2 1112.21 1155.78 125.39 o 10 1 2 2862.37 2870.64 139.91 o 11 1 2 83.76 -17.17 182.99 o -11 2 2 524.80 283.34 167.11 o -10 2 2 6.76 -46.69 117.82 o -9 2 2 25.81 76.62 112.35 o -8 2 2 2404.02 2505.86 99.05 o -7 2 2 4800.84 4824.67 110.45 o -6 2 2 8963.46 9003.74 276.08 o -5 2 2 2142.46 2040.55 85.39 o -4 2 2 333.17 320.67 74.27 o -3 2 2 170.35 152.98 74.09 o -2 2 2 7602.63 7381.73 149.99 o -1 2 2 11859.78 11757.57 187.90 o 0 2 2 6149.86 6076.57 250.47 o 1 2 2 2196.25 2514.77 158.10 o 2 2 2 3151.94 3218.07 116.81 o 3 2 2 1389.05 1440.92 82.63 o 4 2 2 245.71 132.68 72.28 o 5 2 2 4074.55 4003.23 103.61 o 6 2 2 6810.18 6914.55 133.33 o 7 2 2 2753.57 2883.26 102.07 o 8 2 2 737.50 753.14 89.37 o 9 2 2 1.91 -54.97 123.10 o 10 2 2 387.25 311.55 110.93 o 11 2 2 582.79 408.34 185.77 o -11 3 2 1366.29 1112.58 137.42 o -10 3 2 612.23 548.25 147.62 o -9 3 2 2490.78 2654.64 110.39 o -8 3 2 986.78 806.10 81.72 o -7 3 2 371.12 389.15 87.43 o -6 3 2 264.13 176.59 86.28 o -5 3 2 3020.50 3042.42 96.26 o -4 3 2 3936.44 3761.65 89.48 o -3 3 2 11834.09 11262.75 136.09 o -2 3 2 2060.32 1988.65 81.40 o -1 3 2 255.93 246.39 69.14 o 0 3 2 607.19 677.73 83.82 o 1 3 2 7743.05 7770.73 271.77 o 2 3 2 2855.79 2903.19 129.79 o 3 3 2 21278.34 20825.95 207.99 o 4 3 2 2021.06 1917.47 81.37 o 5 3 2 681.59 645.56 103.40 o 6 3 2 120.69 94.50 101.59 o 7 3 2 2679.45 2800.90 98.80 o 8 3 2 1207.23 1072.12 106.79 o 9 3 2 3893.17 4012.02 127.87 o 10 3 2 756.31 652.44 136.70 o -10 4 2 0.28 0.47 148.71 o -9 4 2 507.13 399.84 119.39 o -8 4 2 9.09 -25.38 124.30 o -7 4 2 6489.61 6629.54 154.09 o -6 4 2 186.83 142.72 94.29 o -5 4 2 3043.98 3130.14 93.32 o -4 4 2 0.28 -4.07 75.50 o -3 4 2 14.73 7.01 69.40 o -2 4 2 326.92 390.22 72.63 o -1 4 2 11861.77 11850.38 156.05 o 0 4 2 32.24 84.65 78.37 o 1 4 2 8357.20 8212.80 169.63 o 2 4 2 429.80 430.70 96.92 o 3 4 2 365.40 336.75 81.06 o 4 4 2 34.93 -28.01 104.01 o 5 4 2 6029.57 6260.64 159.49 o 6 4 2 642.88 657.15 106.59 o 7 4 2 4077.59 4269.33 105.23 o 8 4 2 422.36 310.92 124.14 o 9 4 2 13.58 -29.30 127.86 o 10 4 2 0.06 -30.03 120.24 o -9 5 2 1649.07 1639.14 131.44 o -8 5 2 3.06 -40.01 107.42 o -7 5 2 172.76 142.85 98.00 o -6 5 2 5.42 41.34 95.05 o -5 5 2 2862.20 2890.64 99.51 o -4 5 2 990.30 1002.78 89.01 o -3 5 2 10228.84 10769.95 141.07 o -2 5 2 949.56 1050.68 95.13 o -1 5 2 1856.41 2097.75 109.45 o 0 5 2 90.40 70.32 96.21 o 1 5 2 3621.61 3785.35 136.30 o 2 5 2 692.11 776.45 123.07 o 3 5 2 11038.56 11437.28 197.63 o 4 5 2 73.85 29.60 113.88 o 5 5 2 626.32 614.95 103.53 o 6 5 2 461.55 418.69 118.22 o 7 5 2 2036.29 2095.71 105.25 o 8 5 2 332.33 221.32 105.45 o 9 5 2 2174.15 2145.06 152.27 o -9 6 2 378.47 290.53 151.67 o -8 6 2 758.89 716.46 128.32 o -7 6 2 2390.08 2355.57 118.05 o -6 6 2 1660.01 1626.07 120.36 o -5 6 2 1848.88 1729.14 91.40 o -4 6 2 59.99 68.52 86.18 o -3 6 2 2.32 -2.21 87.65 o -2 6 2 517.41 495.14 95.13 o -1 6 2 4627.67 4967.30 125.84 o 0 6 2 2010.68 2244.47 108.30 o 1 6 2 5002.42 5046.75 136.53 o 2 6 2 115.47 63.58 146.95 o 3 6 2 20.57 33.00 146.14 o 4 6 2 26.52 54.76 109.86 o 5 6 2 1931.21 2013.48 141.21 o 6 6 2 558.48 468.43 153.67 o 7 6 2 1601.73 1588.53 141.97 o 8 6 2 80.02 117.17 148.86 o -7 7 2 5.41 3.00 160.98 o -6 7 2 60.09 42.29 108.98 o -5 7 2 1796.81 1776.17 123.12 o -4 7 2 2704.57 2706.42 125.90 o -3 7 2 1678.76 1662.34 129.85 o -2 7 2 2333.90 2334.93 110.61 o -1 7 2 128.54 130.27 95.18 o 0 7 2 14.20 33.18 96.42 o 1 7 2 162.27 123.88 121.65 o 2 7 2 2913.20 2820.64 150.52 o 3 7 2 387.29 470.63 193.15 o 4 7 2 1297.70 1265.08 166.70 o 5 7 2 415.98 326.49 198.91 o 6 7 2 101.11 89.41 169.72 o 7 7 2 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