#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237975.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_2237975_Fobs loop_ _publ_author_name 'Cavallo, Gabriella' 'Neukirch, Hannes' 'Metrangolo, Pierangelo' 'Pilati, Tullio' 'Resnati, Giuseppe' 'Terraneo, Giancarlo' _publ_section_title ; (Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide ; _journal_coeditor_code PK2473 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m284 _journal_page_last m285 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 104.830 _cell_angle_gamma 90.000 _cell_length_a 13.0370 _cell_length_b 23.3550 _cell_length_c 13.7870 _exptl_crystal_F_000 2392.00 _reflns_d_resolution_high 0.8369 _[local]_cod_data_source_file pk2473Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re134 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 635.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 26986.44 28843.78 584.38 o 4 0 0 136165.42 140287.66 3278.22 o 6 0 0 3690.46 3384.24 69.13 o 8 0 0 2180.81 1779.74 45.75 o 10 0 0 420.69 440.55 26.93 o 12 0 0 1140.51 1296.31 92.43 o 14 0 0 30.96 16.38 34.10 o 1 1 0 39962.82 35036.57 573.58 o 2 1 0 18003.90 18768.72 263.03 o 3 1 0 117434.07 121102.88 1653.46 o 4 1 0 113521.38 119529.27 1672.37 o 5 1 0 41729.88 45026.88 639.17 o 6 1 0 19621.00 20085.21 300.67 o 7 1 0 10.34 6.42 7.18 o 8 1 0 21692.37 22565.56 315.11 o 9 1 0 1673.31 1560.35 33.26 o 10 1 0 184.73 168.32 11.65 o 11 1 0 146.88 151.52 25.15 o 12 1 0 27.78 28.87 22.45 o 13 1 0 3.97 -8.61 21.53 o 14 1 0 0.05 3.63 24.23 o 15 1 0 7.20 -1.52 26.93 o 1 2 0 5441.33 4398.03 42.21 o 2 2 0 89.26 78.42 3.63 o 3 2 0 486.63 515.00 14.35 o 4 2 0 11616.49 12576.69 183.09 o 5 2 0 44850.63 45043.17 605.91 o 6 2 0 608.44 653.01 17.98 o 7 2 0 7622.48 7989.66 130.16 o 8 2 0 6104.02 6181.14 103.24 o 9 2 0 7860.53 7876.81 117.59 o 10 2 0 1100.17 1129.09 30.56 o 11 2 0 111.51 96.48 22.45 o 12 2 0 388.94 435.82 37.73 o 13 2 0 14.05 10.38 23.30 o 14 2 0 6.28 -0.84 24.23 o 15 2 0 90.50 130.67 31.40 o 1 3 0 5936.40 5892.37 68.20 o 2 3 0 5061.72 4629.06 52.08 o 3 3 0 7025.50 7188.01 100.53 o 4 3 0 12295.20 11612.12 152.62 o 5 3 0 620.14 618.23 16.12 o 6 3 0 13540.53 13563.63 184.02 o 7 3 0 121.87 115.14 8.95 o 8 3 0 4314.25 3941.19 65.50 o 9 3 0 12147.90 12847.99 202.00 o 10 3 0 2682.94 2722.70 52.93 o 11 3 0 927.93 892.82 45.75 o 12 3 0 94.73 91.84 26.00 o 13 3 0 1690.84 1721.24 77.24 o 14 3 0 37.30 29.21 26.00 o 0 4 0 9767.11 7880.86 117.59 o 1 4 0 1360.15 1394.23 21.53 o 2 4 0 25.46 37.14 5.40 o 3 4 0 9514.15 10235.36 116.66 o 4 4 0 14232.63 14068.16 179.54 o 5 4 0 10788.12 11736.12 173.21 o 6 4 0 304.04 238.80 8.95 o 7 4 0 13203.31 15278.54 234.33 o 8 4 0 2756.82 2594.40 47.61 o 9 4 0 92.95 87.28 13.51 o 10 4 0 1375.55 1511.98 41.28 o 11 4 0 1732.32 1634.72 64.66 o 12 4 0 2625.68 2567.89 90.66 o 13 4 0 36.59 44.57 26.93 o 14 4 0 383.63 437.17 45.75 o 1 5 0 131.35 105.51 4.47 o 2 5 0 6382.99 5363.78 55.63 o 3 5 0 19124.24 22367.96 268.43 o 4 5 0 35998.58 34806.80 463.17 o 5 5 0 2667.22 3022.70 46.68 o 6 5 0 1030.40 1043.75 23.30 o 7 5 0 2050.20 2137.48 41.28 o 8 5 0 10129.20 9415.89 139.11 o 9 5 0 809.72 787.90 24.23 o 10 5 0 216.42 197.27 19.75 o 11 5 0 0.32 6.92 29.63 o 12 5 0 48.39 46.43 25.15 o 13 5 0 534.04 543.95 46.68 o 14 5 0 4.75 0.51 28.70 o 0 6 0 65416.45 69725.27 1392.29 o 1 6 0 1532.70 1634.64 46.68 o 2 6 0 1987.95 1523.97 21.53 o 3 6 0 16314.48 17804.06 202.00 o 4 6 0 10289.47 10581.87 157.09 o 5 6 0 17254.70 15960.59 211.87 o 6 6 0 1648.77 1459.23 27.86 o 7 6 0 5219.68 4627.63 62.80 o 8 6 0 829.66 810.61 22.45 o 9 6 0 7601.28 7997.60 116.66 o 10 6 0 119.62 97.92 31.40 o 11 6 0 101.69 81.71 35.88 o 12 6 0 17.95 15.87 23.30 o 13 6 0 165.51 152.11 32.33 o 14 6 0 57.99 42.46 30.56 o 1 7 0 79992.95 83028.66 1263.90 o 2 7 0 33248.75 37166.11 440.71 o 3 7 0 85975.66 84221.49 864.46 o 4 7 0 3085.53 3211.11 46.68 o 5 7 0 23203.86 26842.37 400.37 o 6 7 0 3022.93 3240.99 56.56 o 7 7 0 2008.67 1689.00 35.88 o 8 7 0 1356.28 1362.83 33.26 o 9 7 0 1.83 -4.98 11.65 o 10 7 0 1354.68 1425.55 67.36 o 11 7 0 34.68 52.42 35.88 o 12 7 0 367.66 323.97 52.08 o 13 7 0 262.62 302.79 41.28 o 14 7 0 122.19 122.31 35.88 o 0 8 0 67900.29 69135.99 1324.00 o 1 8 0 46385.25 44097.84 575.44 o 2 8 0 23532.69 25807.65 347.35 o 3 8 0 20709.23 21573.81 251.38 o 4 8 0 38115.71 39291.01 425.52 o 5 8 0 16438.82 14959.38 199.30 o 6 8 0 15222.26 16995.56 256.70 o 7 8 0 146.76 110.58 11.65 o 8 8 0 4187.66 3984.49 69.98 o 9 8 0 503.06 506.98 39.50 o 10 8 0 844.90 829.18 52.08 o 11 8 0 7.69 -9.03 29.63 o 12 8 0 476.14 439.70 61.03 o 13 8 0 54.57 61.37 43.98 o 14 8 0 378.70 396.31 50.23 o 1 9 0 45702.05 47812.89 681.29 o 2 9 0 5096.39 4518.14 75.38 o 3 9 0 661.55 873.75 25.15 o 4 9 0 513.67 405.18 11.65 o 5 9 0 23250.21 23169.45 330.30 o 6 9 0 13718.07 13994.56 207.40 o 7 9 0 279.93 269.95 18.82 o 8 9 0 484.46 420.54 24.23 o 9 9 0 646.19 537.87 37.73 o 10 9 0 6133.77 6233.90 184.95 o 11 9 0 43.63 43.98 27.86 o 12 9 0 23.32 27.94 39.50 o 13 9 0 20.82 36.80 43.98 o 14 9 0 362.80 334.44 46.68 o 0 10 0 1086.37 861.25 31.40 o 1 10 0 2183.07 2296.00 47.61 o 2 10 0 71.48 64.24 11.65 o 3 10 0 2810.25 2876.08 61.96 o 4 10 0 2727.84 2790.66 43.05 o 5 10 0 23505.26 24748.20 375.21 o 6 10 0 231.82 181.74 15.28 o 7 10 0 2687.02 2612.12 60.19 o 8 10 0 2478.81 2435.03 89.73 o 9 10 0 6818.21 6583.03 186.72 o 10 10 0 16.35 18.49 25.15 o 11 10 0 2095.55 1940.38 83.48 o 12 10 0 25.99 46.17 45.75 o 13 10 0 315.58 274.93 58.33 o 14 10 0 0.10 -18.82 42.21 o 1 11 0 23999.89 25801.32 382.39 o 2 11 0 2870.01 3338.49 72.68 o 3 11 0 8277.28 8504.58 145.44 o 4 11 0 54.20 52.42 12.58 o 5 11 0 7532.82 7215.69 96.06 o 6 11 0 6206.65 6223.94 122.99 o 7 11 0 717.12 786.13 51.15 o 8 11 0 461.38 452.95 38.58 o 9 11 0 24.98 36.04 26.00 o 10 11 0 3640.36 3608.44 125.69 o 11 11 0 54.31 53.69 30.56 o 12 11 0 184.30 200.98 56.56 o 13 11 0 298.54 348.62 70.91 o 0 12 0 2024.66 2327.83 75.38 o 1 12 0 9269.45 9932.91 157.09 o 2 12 0 396.81 305.49 16.12 o 3 12 0 7199.96 7579.09 136.41 o 4 12 0 3395.17 3368.54 70.91 o 5 12 0 360.71 344.23 17.98 o 6 12 0 6287.79 5699.74 158.02 o 7 12 0 1000.44 1001.63 60.19 o 8 12 0 8.25 17.56 24.23 o 9 12 0 30.81 5.40 22.45 o 10 12 0 34.83 32.92 26.00 o 11 12 0 103.31 130.92 36.80 o 12 12 0 106.40 68.63 49.38 o 13 12 0 2.10 13.34 48.45 o 1 13 0 8276.09 8329.59 133.71 o 2 13 0 19541.36 18074.01 252.22 o 3 13 0 954.81 1156.70 42.21 o 4 13 0 2753.29 2937.87 72.68 o 5 13 0 1407.88 1346.62 68.20 o 6 13 0 74.32 64.24 23.30 o 7 13 0 205.00 179.21 28.70 o 8 13 0 3054.47 3004.98 112.18 o 9 13 0 154.20 156.08 33.26 o 10 13 0 269.41 251.38 38.58 o 11 13 0 91.72 84.50 34.10 o 12 13 0 223.93 221.41 43.05 o 13 13 0 88.46 54.02 52.93 o 0 14 0 3670.67 3971.24 113.96 o 1 14 0 7494.91 7269.72 115.81 o 2 14 0 94.00 87.62 15.28 o 3 14 0 11111.98 11142.95 175.07 o 4 14 0 849.14 810.78 34.10 o 5 14 0 370.77 337.82 36.80 o 6 14 0 456.09 397.58 36.80 o 7 14 0 1581.67 1596.14 81.71 o 8 14 0 192.96 202.84 35.03 o 9 14 0 1636.96 1513.50 77.24 o 10 14 0 5.51 -3.38 27.86 o 11 14 0 20.96 22.62 31.40 o 12 14 0 3.21 -13.42 33.26 o 13 14 0 108.37 169.33 32.58 o 1 15 0 2731.44 2802.90 65.50 o 2 15 0 4702.86 5169.72 96.06 o 3 15 0 406.12 366.35 22.45 o 4 15 0 2560.43 2651.46 107.71 o 5 15 0 5143.73 4744.54 149.92 o 6 15 0 978.76 889.03 58.33 o 7 15 0 826.83 853.32 61.96 o 8 15 0 2782.77 2747.77 107.71 o 9 15 0 563.52 542.09 52.08 o 10 15 0 201.76 172.79 38.58 o 11 15 0 31.38 41.87 35.88 o 12 15 0 126.39 165.62 47.61 o 0 16 0 18416.78 17326.54 351.91 o 1 16 0 42.67 69.39 17.98 o 2 16 0 690.49 797.95 35.03 o 3 16 0 1310.47 1324.08 42.21 o 4 16 0 2943.73 2507.37 75.38 o 5 16 0 647.88 689.64 56.56 o 6 16 0 157.71 244.12 42.21 o 7 16 0 4573.86 4499.57 156.16 o 8 16 0 93.36 98.93 34.10 o 9 16 0 105.89 71.58 33.26 o 10 16 0 38.21 36.13 36.80 o 11 16 0 1126.43 1124.62 79.85 o 12 16 0 103.85 105.26 46.68 o 1 17 0 688.46 565.98 26.00 o 2 17 0 2853.26 2346.14 55.63 o 3 17 0 4009.30 3712.85 105.01 o 4 17 0 2501.24 2306.89 79.85 o 5 17 0 7.18 18.57 29.63 o 6 17 0 2924.48 2701.43 111.34 o 7 17 0 79.94 84.16 35.03 o 8 17 0 201.86 134.38 35.88 o 9 17 0 278.63 286.58 49.38 o 10 17 0 2057.12 2063.95 106.78 o 11 17 0 0.02 15.11 39.50 o 0 18 0 438.85 421.22 36.80 o 1 18 0 3018.40 2707.59 63.73 o 2 18 0 111.56 92.77 20.68 o 3 18 0 0.59 13.76 24.23 o 4 18 0 589.95 490.94 37.73 o 5 18 0 2832.89 2644.96 88.89 o 6 18 0 3163.17 3499.38 146.29 o 7 18 0 1140.93 1266.43 83.48 o 8 18 0 180.64 220.99 48.45 o 9 18 0 1667.07 1578.84 90.66 o 10 18 0 96.37 124.76 48.45 o 11 18 0 561.46 673.18 73.61 o 1 19 0 8943.43 8762.79 148.99 o 2 19 0 3268.24 3421.13 110.41 o 3 19 0 341.08 287.00 34.10 o 4 19 0 3870.81 3686.10 110.41 o 5 19 0 3230.09 3340.09 109.48 o 6 19 0 929.30 993.70 61.03 o 7 19 0 3.67 2.03 35.03 o 8 19 0 514.72 518.63 61.03 o 9 19 0 332.73 410.41 61.96 o 10 19 0 160.21 199.80 54.78 o 11 19 0 66.01 116.24 29.80 o 0 20 0 5614.01 5637.53 157.09 o 1 20 0 1329.61 1420.82 62.80 o 2 20 0 1451.84 1402.67 69.13 o 3 20 0 1057.98 1000.28 57.48 o 4 20 0 7421.53 7421.57 192.12 o 5 20 0 4.80 33.76 30.56 o 6 20 0 636.15 626.84 52.08 o 7 20 0 126.75 69.22 30.56 o 8 20 0 4.04 13.51 39.50 o 9 20 0 0.05 19.92 41.28 o 10 20 0 0.62 8.44 44.91 o 1 21 0 2676.41 2970.20 108.64 o 2 21 0 2068.97 2326.73 96.99 o 3 21 0 1039.77 1117.70 66.43 o 4 21 0 596.83 515.08 45.75 o 5 21 0 604.36 544.79 48.45 o 6 21 0 160.81 161.65 37.73 o 7 21 0 19.27 58.08 35.03 o 8 21 0 456.50 390.24 46.68 o 9 21 0 22.18 8.78 42.21 o 0 22 0 2168.07 2258.19 102.05 o 1 22 0 1.44 27.18 33.26 o 2 22 0 36.76 84.16 35.88 o 3 22 0 1701.75 1594.71 75.38 o 4 22 0 370.45 482.33 52.93 o 5 22 0 1101.29 1185.06 70.91 o 6 22 0 167.33 269.36 47.61 o 7 22 0 295.03 315.19 49.38 o 8 22 0 53.97 75.13 37.73 o 9 22 0 341.82 405.85 55.63 o 1 23 0 1782.50 1855.29 92.18 o 2 23 0 29.43 16.12 30.56 o 3 23 0 309.50 258.64 40.43 o 4 23 0 1009.00 1190.71 76.31 o 5 23 0 43.92 31.91 31.40 o 6 23 0 1.57 4.14 33.26 o 7 23 0 22.03 18.91 35.88 o 8 23 0 482.23 611.56 63.73 o 0 24 0 1290.20 1357.76 77.57 o 1 24 0 136.80 192.54 34.10 o 2 24 0 40.00 69.13 27.01 o 3 24 0 4.86 12.58 34.10 o 4 24 0 5.85 -2.53 31.40 o 5 24 0 527.63 379.43 45.75 o 6 24 0 3.79 -13.34 33.26 o 7 24 0 15.97 34.86 40.43 o 1 25 0 45.72 94.71 27.69 o 2 25 0 3.34 29.71 22.20 o 3 25 0 63.02 97.75 52.93 o 4 25 0 355.34 381.63 52.93 o 5 25 0 168.35 190.52 44.91 o 6 25 0 272.98 207.06 43.98 o 0 26 0 1010.17 1085.20 69.13 o 1 26 0 425.10 488.74 47.95 o 2 26 0 77.93 121.05 30.30 o 3 26 0 44.84 75.21 27.77 o 4 26 0 502.85 476.84 71.83 o 5 26 0 891.82 1051.77 80.78 o 1 27 0 1456.35 1521.86 82.30 o 2 27 0 6.65 35.20 22.96 o 3 27 0 553.85 602.36 52.08 o -15 0 1 37.97 38.15 37.73 o -13 0 1 132.39 104.00 34.10 o -11 0 1 883.76 736.41 28.70 o -9 0 1 1895.05 1767.92 50.23 o -7 0 1 25753.05 27845.36 650.22 o -5 0 1 3916.76 4104.19 151.35 o -3 0 1 258784.06 269360.19 5141.19 o 1 0 1 16991.49 19135.23 312.41 o 3 0 1 404448.34 401004.19 7461.33 o 5 0 1 5202.55 4647.46 96.99 o 7 0 1 286.19 379.35 26.00 o 9 0 1 0.72 10.13 15.28 o 11 0 1 660.94 739.62 70.91 o 13 0 1 19.87 13.93 35.03 o -15 1 1 5.76 -7.34 24.23 o -14 1 1 4.42 -3.88 21.53 o -13 1 1 1102.41 1002.48 52.08 o -12 1 1 314.08 261.59 25.15 o -11 1 1 435.47 419.53 16.12 o -10 1 1 0.44 2.70 8.10 o -9 1 1 35.59 22.96 8.10 o -8 1 1 925.84 916.71 21.53 o -7 1 1 1659.53 1813.93 43.98 o -6 1 1 21855.34 22594.52 555.60 o -5 1 1 7289.07 7802.86 235.09 o -4 1 1 1432.33 1629.82 85.68 o -3 1 1 19828.02 20819.93 512.46 o -2 1 1 153706.53 160315.47 3136.32 o -1 1 1 3263.97 3137.17 35.03 o 0 1 1 872.98 608.78 10.80 o 1 1 1 5424.23 5599.63 64.66 o 2 1 1 118163.91 125599.66 1410.18 o 3 1 1 269990.62 287755.16 4334.80 o 4 1 1 1925.43 1818.99 33.26 o 5 1 1 148.86 149.75 8.95 o 6 1 1 15559.32 15479.95 216.35 o 7 1 1 25578.60 26715.34 381.54 o 8 1 1 261.33 245.30 13.51 o 9 1 1 268.61 318.74 17.05 o 10 1 1 589.67 594.26 41.28 o 11 1 1 1159.96 1047.04 53.85 o 12 1 1 78.57 108.13 27.86 o 13 1 1 1.46 -3.55 25.15 o 14 1 1 65.97 72.34 32.33 o -15 2 1 83.90 76.06 27.86 o -14 2 1 236.18 242.94 32.33 o -13 2 1 314.45 280.67 32.33 o -12 2 1 957.35 888.52 44.91 o -11 2 1 1640.53 1701.91 37.73 o -10 2 1 152.80 170.43 13.51 o -9 2 1 2688.70 2553.71 44.91 o -8 2 1 3076.31 3231.45 52.93 o -7 2 1 18857.30 20616.92 299.83 o -6 2 1 24611.90 25509.43 429.07 o -5 2 1 3353.04 3616.46 139.70 o -4 2 1 1849.44 1938.52 94.29 o -3 2 1 27470.61 29732.21 514.32 o -2 2 1 1485.85 1194.60 17.05 o -1 2 1 7152.83 7984.09 109.48 o 0 2 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130.99 170.17 12.58 o 4 3 1 263.89 277.46 10.80 o 5 3 1 6290.62 5797.57 88.89 o 6 3 1 1885.06 2085.90 43.05 o 7 3 1 3514.27 3280.24 59.26 o 8 3 1 2923.67 2994.26 54.78 o 9 3 1 230.69 220.06 16.12 o 10 3 1 4065.63 4192.40 134.64 o 11 3 1 675.76 606.84 43.05 o 12 3 1 1921.77 1886.27 78.08 o 13 3 1 336.35 296.37 37.73 o 14 3 1 392.25 410.41 45.75 o -15 4 1 310.33 340.01 41.28 o -14 4 1 60.61 76.48 27.86 o -13 4 1 398.00 351.83 33.26 o -12 4 1 251.91 322.20 46.68 o -11 4 1 1346.48 1322.48 46.68 o -10 4 1 34.49 33.60 9.88 o -9 4 1 7069.36 6800.81 97.83 o -8 4 1 7489.99 7725.71 110.41 o -7 4 1 149.85 152.28 9.88 o -6 4 1 684.68 832.47 21.53 o -5 4 1 4227.99 5301.06 86.18 o -4 4 1 32761.03 35750.27 512.55 o -3 4 1 3234.60 3855.17 63.73 o -2 4 1 28366.47 31122.22 361.79 o -1 4 1 15608.51 13862.79 141.81 o 0 4 1 879.29 1043.08 21.53 o 1 4 1 6572.64 6335.36 76.31 o 2 4 1 9342.99 8304.18 80.78 o 3 4 1 59.12 48.71 4.47 o 4 4 1 1736.22 1818.32 35.03 o 5 4 1 10535.90 10255.45 140.97 o 6 4 1 6001.06 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