#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229490.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_2229490_Fobs loop_ _publ_author_name 'Kutter, Felix' 'D\"uker, Matthias H.' 'Zeller, Matthias' 'Azov, Vladimir A.' _publ_section_title ; 5,11,17,23-Tetrakis(chloromethyl)-25,26,27,28-tetrapropoxycalix[4]arene ; _journal_coeditor_code RK2266 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o728 _journal_page_last o729 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 10-11-03 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 117.655(2) _cell_angle_gamma 90 _cell_length_a 23.104(3) _cell_length_b 11.5871(15) _cell_length_c 17.618(2) _[local]_cod_data_source_file rk2266Isup2.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 43267.34 50493.32 422.16 o 6 0 0 3720.21 3362.95 46.44 o 8 0 0 21764.27 20784.67 223.83 o 10 0 0 1321.60 1689.13 26.61 o 12 0 0 22365.08 21760.18 237.23 o 14 0 0 3403.42 3368.03 54.83 o 16 0 0 1400.81 1320.94 33.39 o 18 0 0 5289.78 5123.33 129.10 o 20 0 0 467.51 378.80 38.25 o 22 0 0 595.98 509.14 45.48 o 24 0 0 1262.04 1395.91 66.17 o 26 0 0 807.92 652.66 55.38 o 28 0 0 99.94 75.58 29.11 o 1 1 0 247.06 244.33 5.58 o 3 1 0 15.11 9.94 1.99 o 5 1 0 666.19 631.09 9.77 o 7 1 0 164.19 130.34 5.87 o 9 1 0 9.20 6.62 8.55 o 11 1 0 158.77 158.22 7.79 o 13 1 0 44.67 59.66 5.41 o 15 1 0 943.52 938.52 22.94 o 17 1 0 140.09 166.93 16.55 o 19 1 0 108.15 106.87 15.61 o 21 1 0 409.46 444.68 29.41 o 23 1 0 463.59 493.14 32.29 o 25 1 0 -2.58 0.28 12.62 o 27 1 0 30.82 29.26 13.23 o 29 1 0 25.35 30.84 15.47 o 0 2 0 14975.06 14856.07 151.89 o 2 2 0 12529.83 12390.14 91.26 o 4 2 0 39667.80 39006.69 276.02 o 6 2 0 1970.93 2574.82 21.74 o 8 2 0 36319.04 34068.06 258.03 o 10 2 0 9913.21 9669.89 81.69 o 12 2 0 2393.45 2339.69 30.12 o 14 2 0 6652.60 6459.08 63.63 o 16 2 0 1701.67 1829.27 32.64 o 18 2 0 2302.82 2241.47 55.47 o 20 2 0 125.80 70.63 17.89 o 22 2 0 2649.59 2826.38 67.10 o 24 2 0 150.51 202.04 21.14 o 26 2 0 1240.72 1384.80 49.29 o 28 2 0 406.07 610.94 51.57 o 1 3 0 368.89 386.28 7.89 o 3 3 0 1263.18 1259.14 18.70 o 5 3 0 2373.62 2514.02 25.53 o 7 3 0 1335.24 1340.34 18.67 o 9 3 0 1048.48 1069.33 17.40 o 11 3 0 322.10 251.65 10.72 o 13 3 0 1597.27 1637.04 25.07 o 15 3 0 904.63 877.90 19.57 o 17 3 0 381.71 439.30 23.76 o 19 3 0 15.12 21.27 14.25 o 21 3 0 1146.45 1135.34 42.62 o 23 3 0 22.69 2.86 19.08 o 25 3 0 208.01 162.13 23.95 o 27 3 0 167.29 122.48 36.38 o 0 4 0 26729.47 25993.72 272.87 o 2 4 0 417.25 441.86 9.67 o 4 4 0 3459.20 3684.16 34.85 o 6 4 0 250.48 196.36 8.29 o 8 4 0 2129.43 2423.61 27.10 o 10 4 0 5179.00 5196.89 51.61 o 12 4 0 1043.62 799.22 20.00 o 14 4 0 94.10 82.23 7.88 o 16 4 0 585.98 564.33 16.63 o 18 4 0 65.09 138.26 13.64 o 20 4 0 1083.87 1107.72 40.79 o 22 4 0 32.92 71.63 15.07 o 24 4 0 1493.80 1491.39 53.11 o 26 4 0 5.42 12.12 36.39 o 28 4 0 67.70 37.60 29.41 o 1 5 0 15.38 3.28 3.52 o 3 5 0 9103.82 9055.08 76.77 o 5 5 0 3283.93 3497.37 36.14 o 7 5 0 465.46 400.63 12.23 o 9 5 0 2811.72 2904.36 34.66 o 11 5 0 824.67 746.04 18.07 o 13 5 0 749.84 694.70 19.74 o 15 5 0 18.15 14.97 5.57 o 17 5 0 93.01 156.48 15.12 o 19 5 0 426.91 409.38 30.15 o 21 5 0 43.05 56.94 12.63 o 23 5 0 883.29 896.57 61.23 o 25 5 0 3.12 30.77 18.04 o 27 5 0 83.66 55.19 34.48 o 0 6 0 1671.97 1194.83 34.48 o 2 6 0 95.39 115.37 6.95 o 4 6 0 488.84 391.23 13.00 o 6 6 0 145.10 146.51 8.69 o 8 6 0 900.82 823.53 18.65 o 10 6 0 1811.21 2006.30 28.40 o 12 6 0 -1.61 6.93 3.81 o 14 6 0 1172.46 1283.45 24.52 o 16 6 0 45.98 67.11 7.15 o 18 6 0 607.75 542.11 30.50 o 20 6 0 46.95 19.36 12.33 o 22 6 0 33.72 40.07 19.75 o 24 6 0 233.98 172.31 39.21 o 26 6 0 14.99 0.08 24.43 o 1 7 0 1496.17 1632.52 24.57 o 3 7 0 2663.02 2635.42 34.88 o 5 7 0 1660.42 1781.44 26.59 o 7 7 0 815.98 713.26 18.72 o 9 7 0 339.00 391.04 12.98 o 11 7 0 2751.77 2838.46 38.68 o 13 7 0 4078.95 3894.06 51.20 o 15 7 0 115.31 119.26 10.49 o 17 7 0 2301.18 2046.20 58.70 o 19 7 0 145.17 136.50 28.79 o 21 7 0 247.35 217.69 37.62 o 23 7 0 0.15 7.98 1.25 o 25 7 0 159.58 108.06 39.04 o 0 8 0 610.64 698.96 22.97 o 2 8 0 5.91 4.28 7.75 o 4 8 0 332.71 410.31 12.46 o 6 8 0 15.81 23.79 5.54 o 8 8 0 924.21 991.47 25.20 o 10 8 0 41.09 26.98 7.20 o 12 8 0 9104.43 9520.42 89.78 o 14 8 0 920.64 988.07 23.42 o 16 8 0 359.02 390.42 17.33 o 18 8 0 63.30 100.50 22.42 o 20 8 0 775.06 886.30 56.39 o 22 8 0 262.97 186.63 42.53 o 24 8 0 1249.76 1257.43 80.66 o 1 9 0 785.55 662.20 19.75 o 3 9 0 1942.17 1901.69 32.03 o 5 9 0 2379.73 2306.72 36.35 o 7 9 0 1041.75 1140.56 23.84 o 9 9 0 2189.63 2075.05 36.23 o 11 9 0 5833.36 5922.57 67.13 o 13 9 0 498.13 486.69 17.88 o 15 9 0 699.58 697.24 25.64 o 17 9 0 22.93 85.64 19.59 o 19 9 0 149.44 162.43 34.24 o 21 9 0 118.04 66.81 31.56 o 23 9 0 78.34 83.78 30.30 o 0 10 0 33.31 22.91 9.69 o 2 10 0 3.52 8.58 4.80 o 4 10 0 783.70 735.98 21.11 o 6 10 0 9.33 9.45 11.12 o 8 10 0 137.93 158.65 11.19 o 10 10 0 1233.65 1233.50 28.00 o 12 10 0 75.54 84.83 9.50 o 14 10 0 386.41 343.02 22.06 o 16 10 0 411.74 425.94 28.87 o 18 10 0 39.61 62.51 22.26 o 20 10 0 142.03 159.93 32.60 o 22 10 0 0.55 15.25 2.13 o 1 11 0 13445.46 15096.13 124.35 o 3 11 0 1354.49 1312.34 29.21 o 5 11 0 4168.32 4731.73 55.87 o 7 11 0 613.08 483.79 20.14 o 9 11 0 4003.03 4145.67 55.73 o 11 11 0 475.54 509.43 23.34 o 13 11 0 4262.71 4466.27 70.63 o 15 11 0 62.98 43.47 10.93 o 17 11 0 1971.60 2149.27 92.26 o 19 11 0 142.39 118.90 33.68 o 0 12 0 465.48 423.66 28.06 o 2 12 0 69.70 77.74 9.06 o 4 12 0 174.21 173.70 13.47 o 6 12 0 9.03 6.87 14.73 o 8 12 0 49.13 48.68 10.60 o 10 12 0 37.97 30.55 9.62 o 12 12 0 179.51 194.15 17.36 o 14 12 0 1.70 5.38 8.24 o 16 12 0 41.68 26.48 22.35 o 18 12 0 30.32 15.00 21.72 o 1 13 0 3229.42 3384.71 51.22 o 3 13 0 566.69 635.27 20.91 o 5 13 0 1281.60 1281.77 31.25 o 7 13 0 124.90 187.13 14.70 o 9 13 0 771.93 789.89 29.52 o 11 13 0 54.77 74.45 10.55 o 13 13 0 229.29 238.76 19.94 o 15 13 0 2023.58 2048.44 64.24 o 0 14 0 1.07 0.01 5.06 o 2 14 0 -4.13 4.10 9.76 o 4 14 0 29.67 4.83 10.02 o 6 14 0 10.77 2.48 23.10 o 8 14 0 64.55 41.93 12.62 o 10 14 0 73.67 72.33 13.02 o 12 14 0 -1.00 5.53 6.05 o 14 14 0 51.79 67.08 11.36 o 1 15 0 4361.52 3710.32 77.30 o 3 15 0 2231.60 2100.83 53.26 o 5 15 0 692.67 596.45 29.57 o 7 15 0 4871.56 4570.42 84.55 o 9 15 0 656.95 574.72 29.77 o 11 15 0 1113.97 1051.86 38.59 o 13 15 0 848.15 776.69 39.88 o 0 16 0 817.02 727.88 58.28 o 2 16 0 153.74 105.88 22.58 o 4 16 0 11.57 4.17 22.48 o 6 16 0 45.12 44.86 12.21 o 8 16 0 239.09 267.36 34.10 o -29 1 1 12.61 18.07 28.30 o -27 1 1 226.97 136.77 25.83 o -25 1 1 48.18 51.21 13.76 o -23 1 1 1703.28 1480.91 53.68 o -21 1 1 814.92 833.14 35.96 o -19 1 1 21.90 7.48 16.58 o -17 1 1 2261.79 2327.49 52.85 o -15 1 1 3804.46 3422.85 50.59 o -13 1 1 630.17 822.54 13.71 o -11 1 1 1395.04 1244.03 19.58 o -9 1 1 143.40 225.35 6.12 o -7 1 1 661.26 866.30 10.44 o -5 1 1 122.58 253.46 4.00 o -3 1 1 536.15 754.73 7.06 o -1 1 1 19337.09 20385.70 189.98 o 1 1 1 2546.58 2150.63 28.74 o 3 1 1 6265.96 5633.74 48.52 o 5 1 1 752.41 1006.55 11.28 o 7 1 1 927.55 969.78 14.18 o 9 1 1 139.09 78.64 6.71 o 11 1 1 1924.01 2173.82 25.81 o 13 1 1 89.79 40.57 7.29 o 15 1 1 3326.98 3397.34 48.37 o 17 1 1 1341.22 1288.84 40.65 o 19 1 1 716.43 748.81 31.84 o 21 1 1 2083.77 1945.30 57.50 o 23 1 1 727.81 641.00 35.51 o 25 1 1 248.35 199.93 25.58 o 27 1 1 67.45 33.56 16.37 o 29 1 1 383.66 277.46 50.34 o -28 2 1 101.44 156.03 19.16 o -26 2 1 1225.00 1176.85 48.90 o -24 2 1 46.25 52.23 13.29 o -22 2 1 2702.06 2659.25 67.41 o -20 2 1 993.83 1017.48 37.71 o -18 2 1 103.88 100.16 15.24 o -16 2 1 4.72 1.23 13.35 o -14 2 1 96.93 67.25 7.07 o -12 2 1 146.52 121.41 7.79 o -10 2 1 699.19 774.87 13.36 o -8 2 1 2223.72 2077.00 24.59 o -6 2 1 34017.14 31383.46 239.24 o -4 2 1 1345.62 1535.58 15.34 o -2 2 1 10790.67 10837.71 79.42 o 0 2 1 26.13 18.38 2.30 o 2 2 1 21564.45 21048.64 176.86 o 4 2 1 4138.90 3517.07 36.34 o 6 2 1 22207.71 20979.60 161.39 o 8 2 1 1077.27 894.79 16.83 o 10 2 1 817.25 597.89 15.63 o 12 2 1 1768.57 1759.05 25.75 o 14 2 1 1262.70 986.55 22.68 o 16 2 1 218.36 241.47 13.69 o 18 2 1 12.87 14.11 10.59 o 20 2 1 2173.37 2043.71 57.40 o 22 2 1 489.54 501.52 30.78 o 24 2 1 819.88 779.89 38.61 o 26 2 1 129.31 75.45 29.03 o 28 2 1 -12.46 0.64 82.15 o -29 3 1 -14.92 0.34 19.50 o -27 3 1 2210.99 1940.10 68.78 o -25 3 1 -1.31 0.45 11.56 o -23 3 1 804.03 710.16 37.63 o -21 3 1 673.09 605.96 33.33 o -19 3 1 -1.07 0.04 4.57 o -17 3 1 630.64 595.14 28.19 o -15 3 1 353.25 289.09 12.65 o -13 3 1 5806.05 5340.38 56.73 o -11 3 1 1298.15 1103.84 20.46 o -9 3 1 18126.56 18404.59 137.12 o -7 3 1 1169.40 1050.37 16.88 o -5 3 1 16392.63 16236.53 121.71 o -3 3 1 2058.95 2124.74 22.13 o -1 3 1 5673.61 5352.01 47.25 o 1 3 1 4760.98 4433.92 47.44 o 3 3 1 19362.25 18906.07 161.84 o 5 3 1 2606.67 2608.13 27.77 o 7 3 1 23763.70 22220.15 174.92 o 9 3 1 9799.60 9225.38 82.32 o 11 3 1 11662.83 10563.51 97.37 o 13 3 1 7846.46 7201.03 73.32 o 15 3 1 57.45 33.96 6.91 o 17 3 1 174.24 185.20 18.05 o 19 3 1 29.33 31.40 11.66 o 21 3 1 3042.61 2921.85 71.84 o 23 3 1 21.61 43.69 18.88 o 25 3 1 4153.74 3710.41 138.06 o 27 3 1 474.08 376.19 57.48 o -28 4 1 -2.58 23.79 20.11 o -26 4 1 28.36 37.78 14.52 o -24 4 1 468.69 343.80 34.64 o -22 4 1 120.06 157.89 18.40 o -20 4 1 61.46 49.54 14.20 o -18 4 1 2.41 23.31 9.66 o -16 4 1 274.67 222.09 14.73 o -14 4 1 116.35 151.58 8.44 o -12 4 1 12496.12 11908.50 104.12 o -10 4 1 2878.51 3188.82 33.89 o -8 4 1 1418.34 1462.39 20.92 o -6 4 1 2371.10 2481.31 27.46 o -4 4 1 1275.26 1026.28 18.02 o -2 4 1 31443.38 30580.34 225.19 o 0 4 1 4234.55 4091.39 39.82 o 2 4 1 13798.23 14162.30 105.94 o 4 4 1 638.53 490.06 12.54 o 6 4 1 2107.38 2175.95 26.19 o 8 4 1 1154.92 1364.06 19.35 o 10 4 1 4530.45 4686.74 47.65 o 12 4 1 438.16 481.79 13.38 o 14 4 1 267.50 251.22 12.62 o 16 4 1 193.57 140.88 12.03 o 18 4 1 516.62 569.34 27.31 o 20 4 1 1083.51 1048.00 41.11 o 22 4 1 1435.77 1589.14 49.66 o 24 4 1 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3248.51 72.71 o -16 6 1 1821.49 1849.57 31.67 o -14 6 1 1825.49 1795.76 33.58 o -12 6 1 1298.50 1442.76 24.36 o -10 6 1 3594.81 3585.57 42.69 o -8 6 1 1708.16 1980.66 26.29 o -6 6 1 3100.95 3053.21 36.90 o -4 6 1 35.44 82.75 4.92 o -2 6 1 5733.09 4801.27 55.48 o 0 6 1 1193.09 1310.43 20.13 o 2 6 1 489.65 234.28 12.68 o 4 6 1 534.65 337.23 13.68 o 6 6 1 7899.47 8076.95 72.45 o 8 6 1 9.80 42.83 10.33 o 10 6 1 61.07 75.47 7.27 o 12 6 1 133.19 169.02 9.97 o 14 6 1 54.40 43.19 8.00 o 16 6 1 414.16 520.67 16.78 o 18 6 1 630.75 743.58 47.62 o 20 6 1 143.07 194.84 29.33 o 22 6 1 15.77 31.32 17.66 o 24 6 1 24.38 9.19 21.58 o 26 6 1 -5.71 1.72 47.78 o -25 7 1 38.89 47.35 26.56 o -23 7 1 103.03 102.81 30.38 o -21 7 1 224.90 193.91 38.04 o -19 7 1 76.35 86.25 15.04 o -17 7 1 5948.51 5613.43 103.44 o -15 7 1 665.17 698.82 19.57 o -13 7 1 5594.42 5495.14 62.20 o -11 7 1 8556.56 8701.05 82.10 o -9 7 1 157.85 180.70 10.19 o -7 7 1 2805.22 2988.20 36.79 o -5 7 1 197.54 234.61 10.72 o -3 7 1 8323.22 8404.88 76.67 o -1 7 1 68.16 30.37 6.78 o 1 7 1 27488.70 27175.66 207.88 o 3 7 1 2095.51 1885.53 30.26 o 5 7 1 12594.36 12525.66 107.45 o 7 7 1 564.86 556.64 15.74 o 9 7 1 2632.07 2546.93 37.07 o 11 7 1 119.49 106.56 10.09 o 13 7 1 -0.81 1.17 1.61 o 15 7 1 97.03 106.02 9.73 o 17 7 1 957.24 1009.87 57.36 o 19 7 1 48.41 43.56 21.21 o 21 7 1 1.49 17.84 8.05 o 23 7 1 -3.81 30.36 25.41 o 25 7 1 3.09 6.77 23.95 o -24 8 1 2933.51 2756.02 121.62 o -22 8 1 149.86 135.18 33.57 o -20 8 1 2235.10 2305.08 95.91 o -18 8 1 284.91 225.52 25.05 o -16 8 1 1823.56 1756.31 37.28 o -14 8 1 543.20 676.88 18.40 o -12 8 1 11308.47 11389.62 104.97 o -10 8 1 -12.03 0.77 8.25 o -8 8 1 3811.34 3991.07 55.05 o -6 8 1 1046.14 1077.75 22.14 o -4 8 1 12.25 2.28 11.48 o -2 8 1 4661.29 4946.12 52.38 o 0 8 1 177.86 140.83 10.61 o 2 8 1 322.82 427.64 12.24 o 4 8 1 607.66 502.88 16.61 o 6 8 1 2046.79 2083.87 32.34 o 8 8 1 4499.21 4612.92 62.94 o 10 8 1 1087.19 1064.68 24.37 o 12 8 1 9068.56 9653.77 90.27 o 14 8 1 339.83 317.97 19.73 o 16 8 1 272.32 320.42 17.78 o 18 8 1 101.64 79.32 27.16 o 20 8 1 28.82 21.45 19.29 o 22 8 1 12.51 3.22 85.93 o 24 8 1 934.25 949.51 73.39 o -23 9 1 13.03 2.38 22.66 o -21 9 1 724.77 605.91 58.45 o -19 9 1 1335.69 1298.55 73.78 o -17 9 1 23.79 49.42 20.04 o -15 9 1 1493.71 1425.27 31.38 o -13 9 1 1029.61 999.84 25.02 o -11 9 1 2521.46 2617.70 39.62 o -9 9 1 3163.00 3376.76 44.53 o -7 9 1 3804.17 4022.33 48.95 o -5 9 1 65.26 46.51 7.98 o -3 9 1 927.22 916.05 21.66 o -1 9 1 984.35 873.78 22.37 o 1 9 1 964.27 982.22 21.97 o 3 9 1 4153.61 4178.86 51.09 o 5 9 1 180.81 192.85 11.60 o 7 9 1 11028.87 11955.83 103.19 o 9 9 1 1523.48 1671.14 29.82 o 11 9 1 814.65 861.14 22.36 o 13 9 1 239.94 233.32 17.41 o 15 9 1 13.33 11.74 9.22 o 17 9 1 907.44 961.21 60.88 o 19 9 1 252.84 252.29 40.95 o 21 9 1 96.58 115.39 31.26 o 23 9 1 7.23 50.22 60.08 o -22 10 1 193.94 208.96 37.38 o -20 10 1 858.52 900.71 62.98 o -18 10 1 6.66 0.10 33.87 o -16 10 1 3983.61 4147.63 84.57 o -14 10 1 3006.68 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