#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214084.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_2214084_Fobs loop_ _publ_author_name 'Parsons, Simon' _publ_section_title ; 15-Crown-5 ; _journal_coeditor_code BT2383 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3130 _journal_volume 63 _journal_year 2007 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _audit_creation_date 07-05-21 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.79540(10) _cell_length_b 8.79540(10) _cell_length_c 30.0676(10) _[local]_cod_data_source_file bt2383Isup2.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 0 1 0 152.16 162.73 3.20 o 1 1 0 36.57 35.22 2.91 o -1 2 0 7.17 0.41 8.47 o 0 2 0 12257.54 12172.34 178.72 o 1 2 0 162.85 238.12 16.49 o 2 2 0 4441.85 4521.16 58.11 o -2 3 0 395.36 377.24 14.71 o -1 3 0 1221.33 1260.26 28.21 o 0 3 0 10.06 2.87 11.76 o 1 3 0 220.16 158.71 6.90 o 2 3 0 1251.93 1353.08 23.00 o 3 3 0 906.12 891.71 18.40 o -3 4 0 8002.65 7932.06 101.91 o -2 4 0 4948.40 5028.68 74.81 o -1 4 0 10128.53 9707.98 131.21 o 0 4 0 31.95 29.31 7.58 o 1 4 0 2373.00 1943.59 38.71 o 2 4 0 2676.44 2612.49 45.41 o 3 4 0 1919.28 1347.64 68.75 o 4 4 0 2227.41 2137.11 44.21 o -4 5 0 505.47 499.85 20.82 o -3 5 0 1764.22 1756.53 39.21 o -2 5 0 352.56 301.60 14.31 o -1 5 0 2248.85 2284.76 46.71 o 0 5 0 1709.02 1609.28 30.11 o 1 5 0 294.38 171.99 20.25 o 2 5 0 503.91 510.28 16.81 o 3 5 0 217.99 178.71 13.23 o 4 5 0 1010.57 1071.36 28.11 o 5 5 0 132.53 103.33 27.75 o -5 6 0 51.56 3.59 27.18 o -4 6 0 590.52 668.70 32.35 o -3 6 0 2098.57 2104.18 66.44 o -2 6 0 57.23 31.52 14.81 o -1 6 0 2290.61 2490.90 43.31 o 0 6 0 587.72 568.89 17.01 o 1 6 0 141.40 5.91 19.90 o 2 6 0 194.05 185.01 17.07 o 3 6 0 247.94 179.55 26.87 o 4 6 0 59.85 8.20 22.27 o 5 6 0 757.73 815.28 34.24 o 6 6 0 56.44 31.13 26.73 o -6 7 0 13.95 6.52 14.76 o -5 7 0 342.96 344.50 28.30 o -4 7 0 22.24 16.00 25.44 o -3 7 0 343.64 304.46 23.66 o -2 7 0 287.49 211.49 20.56 o -1 7 0 69.04 4.68 17.99 o 0 7 0 456.45 446.39 17.51 o 1 7 0 81.86 99.53 19.05 o 2 7 0 1790.42 1907.17 52.93 o 3 7 0 713.93 700.41 56.59 o 4 7 0 109.11 88.48 26.35 o 5 7 0 872.34 944.13 54.11 o 6 7 0 65.75 54.99 29.86 o 7 7 0 187.97 161.38 27.60 o -7 8 0 259.04 318.65 35.64 o -6 8 0 299.36 252.00 41.61 o -5 8 0 26.69 1.34 22.11 o -4 8 0 13.93 6.77 15.05 o -3 8 0 243.65 236.06 26.47 o -2 8 0 219.83 186.53 27.01 o -1 8 0 641.36 596.29 33.75 o 0 8 0 463.83 402.96 23.94 o 1 8 0 1780.39 1753.92 44.82 o 2 8 0 340.35 365.52 29.62 o 3 8 0 50.42 0.57 27.83 o 4 8 0 252.31 233.75 28.90 o 5 8 0 26.57 12.22 23.13 o 6 8 0 48.52 1.13 37.83 o 7 8 0 58.58 4.25 57.96 o -6 9 0 25.44 10.44 22.33 o -5 9 0 209.95 192.25 36.33 o -4 9 0 19.69 4.43 23.78 o -3 9 0 17.46 5.23 21.03 o -2 9 0 60.16 69.70 29.26 o -1 9 0 16.89 0.87 17.25 o 0 9 0 25.95 28.12 22.11 o 1 9 0 516.75 599.70 32.17 o 2 9 0 21.36 1.02 25.16 o 3 9 0 24.23 34.00 27.52 o 4 9 0 52.36 27.79 32.18 o 5 9 0 418.28 471.55 32.41 o 6 9 0 25.02 3.96 24.46 o -4 10 0 35.19 0.03 35.60 o -3 10 0 161.15 195.46 61.29 o -2 10 0 90.17 88.37 54.62 o -1 10 0 76.49 85.93 32.88 o 0 10 0 25.11 58.60 22.77 o 1 10 0 56.34 54.96 43.07 o 2 10 0 61.32 47.26 43.60 o 3 10 0 212.04 203.69 37.78 o 4 10 0 292.30 300.49 31.80 o 1 1 1 1392.11 1494.78 14.90 o -1 2 1 49954.46 48598.49 449.02 o 0 2 1 1261.31 1317.09 14.90 o 1 2 1 46468.04 45557.12 373.11 o 2 2 1 1476.34 1424.23 18.50 o -2 3 1 1359.87 1347.87 18.90 o -1 3 1 3046.46 3071.96 37.90 o 0 3 1 1023.09 1094.32 13.50 o 1 3 1 1397.86 1410.28 17.90 o 2 3 1 1456.78 1559.40 20.00 o 3 3 1 113.77 105.53 6.91 o -3 4 1 3171.87 3159.43 41.60 o -2 4 1 360.68 334.59 9.20 o -1 4 1 1737.21 1313.51 28.30 o 0 4 1 1838.90 1612.16 23.20 o 1 4 1 11361.66 11457.39 116.31 o 2 4 1 393.72 406.26 8.30 o 3 4 1 1029.48 918.92 48.46 o 4 4 1 193.25 205.05 11.22 o -4 5 1 241.28 237.78 12.82 o -3 5 1 1249.99 1404.03 21.40 o -2 5 1 459.99 437.02 12.00 o -1 5 1 1050.86 1047.13 18.20 o 0 5 1 57.26 49.05 7.67 o 1 5 1 928.69 964.37 15.10 o 2 5 1 740.65 801.66 13.60 o 3 5 1 229.88 180.61 9.81 o 4 5 1 144.65 158.01 12.35 o 5 5 1 686.49 748.06 27.42 o -5 6 1 1089.05 1244.43 31.82 o -4 6 1 511.55 486.37 19.82 o -3 6 1 478.17 519.34 18.21 o -2 6 1 123.50 83.34 11.15 o -1 6 1 831.57 830.05 16.70 o 0 6 1 316.99 320.62 11.81 o 1 6 1 876.81 870.29 16.20 o 2 6 1 425.96 450.45 21.23 o 3 6 1 59.69 36.86 13.40 o 4 6 1 1499.50 1613.75 31.01 o 5 6 1 73.71 3.66 18.48 o 6 6 1 749.99 770.47 24.61 o -6 7 1 165.67 158.71 19.44 o -5 7 1 208.45 165.27 41.46 o -4 7 1 505.52 595.99 22.42 o -3 7 1 188.76 43.05 15.76 o -2 7 1 613.67 595.91 18.11 o -1 7 1 130.29 53.94 14.19 o 0 7 1 1707.92 1633.56 24.80 o 1 7 1 2055.05 2065.31 31.00 o 2 7 1 518.82 583.70 19.11 o 3 7 1 2414.83 2551.00 43.21 o 4 7 1 56.52 39.63 20.23 o 5 7 1 1077.62 1118.50 54.08 o 6 7 1 437.92 417.19 26.55 o 7 7 1 97.14 87.27 19.78 o -7 8 1 25.63 4.01 20.06 o -6 8 1 9.24 4.24 10.10 o -5 8 1 192.82 177.64 20.32 o -4 8 1 245.66 273.27 21.59 o -3 8 1 900.78 912.95 29.92 o -2 8 1 485.78 448.08 18.92 o -1 8 1 385.56 405.17 18.12 o 0 8 1 402.80 383.39 16.72 o 1 8 1 214.19 200.40 16.25 o 2 8 1 1025.85 1075.51 40.84 o 3 8 1 301.14 278.20 23.07 o 4 8 1 22.10 6.59 16.97 o 5 8 1 205.54 218.95 20.81 o 6 8 1 16.85 20.22 14.99 o 7 8 1 229.12 237.52 32.94 o -6 9 1 116.97 102.45 21.34 o -5 9 1 21.48 38.93 17.51 o -4 9 1 167.86 168.04 36.68 o -3 9 1 158.74 170.57 23.77 o -2 9 1 457.14 442.36 21.83 o -1 9 1 43.80 63.66 20.66 o 0 9 1 478.82 499.84 22.03 o 1 9 1 83.17 71.59 22.13 o 2 9 1 259.88 209.05 21.58 o 3 9 1 240.37 255.11 20.99 o 4 9 1 261.80 258.49 20.87 o 5 9 1 314.44 316.01 37.78 o 6 9 1 299.47 335.81 35.97 o -4 10 1 35.45 15.18 24.63 o -3 10 1 222.94 209.20 29.26 o -2 10 1 79.58 100.19 25.49 o -1 10 1 114.03 107.03 24.19 o 0 10 1 200.84 168.02 23.98 o 1 10 1 109.24 80.80 27.10 o 2 10 1 122.38 117.47 38.57 o 3 10 1 11.09 7.96 12.14 o 4 10 1 16.13 8.75 19.59 o 0 1 2 552.07 658.60 6.10 o 1 1 2 8788.92 8844.07 80.00 o -1 2 2 2227.55 2315.31 26.30 o 0 2 2 95266.93 91782.37 1277.73 o 1 2 2 1326.61 1439.31 15.80 o 2 2 2 686.15 751.05 9.70 o -2 3 2 1648.95 1575.88 23.40 o -1 3 2 8855.64 8843.90 86.10 o 0 3 2 1300.08 1290.28 18.60 o 1 3 2 6814.30 6798.17 67.20 o 2 3 2 1594.83 1566.07 20.60 o 3 3 2 1252.64 1249.64 18.80 o -3 4 2 1094.67 1042.19 18.10 o -2 4 2 61.95 70.42 10.86 o -1 4 2 8616.27 8779.57 84.30 o 0 4 2 5149.56 5079.27 56.40 o 1 4 2 656.15 291.02 19.31 o 2 4 2 516.99 524.36 9.70 o 3 4 2 166.71 95.34 22.10 o 4 4 2 831.01 821.80 18.00 o -4 5 2 487.96 493.08 15.01 o -3 5 2 750.99 862.04 15.80 o -2 5 2 4166.82 4345.14 57.61 o -1 5 2 3839.90 3772.71 49.40 o 0 5 2 3659.87 3465.49 43.70 o 1 5 2 2648.41 2684.09 34.30 o 2 5 2 1215.00 1068.86 20.60 o 3 5 2 501.82 489.94 12.40 o 4 5 2 345.39 297.01 14.92 o 5 5 2 271.08 271.14 16.43 o -5 6 2 93.95 45.83 18.43 o -4 6 2 573.22 592.35 29.04 o -3 6 2 308.02 284.00 13.31 o -2 6 2 588.79 502.24 16.91 o -1 6 2 299.71 88.30 11.01 o 0 6 2 85.85 90.34 9.36 o 1 6 2 3658.68 3805.25 45.30 o 2 6 2 1521.31 1527.12 26.00 o 3 6 2 1252.02 1266.94 30.21 o 4 6 2 945.10 946.98 24.11 o 5 6 2 730.74 770.86 24.42 o 6 6 2 227.14 245.24 19.17 o -6 7 2 102.37 69.70 19.32 o -5 7 2 204.74 134.07 33.54 o -4 7 2 130.22 106.09 18.18 o -3 7 2 369.52 359.44 16.02 o -2 7 2 254.61 252.80 15.03 o -1 7 2 29.40 6.86 19.32 o 0 7 2 393.16 377.95 14.01 o 1 7 2 140.25 158.33 12.76 o 2 7 2 294.27 316.45 15.32 o 3 7 2 629.01 688.02 20.01 o 4 7 2 777.75 839.09 24.01 o 5 7 2 504.84 457.74 21.52 o 6 7 2 710.66 718.70 50.64 o 7 7 2 759.45 787.99 24.91 o -7 8 2 94.99 143.93 21.59 o -6 8 2 204.57 187.11 21.83 o -5 8 2 276.12 298.18 21.87 o -4 8 2 25.33 15.48 17.80 o -3 8 2 116.10 110.21 22.60 o -2 8 2 355.01 350.27 18.23 o -1 8 2 1055.65 1046.99 31.22 o 0 8 2 170.35 157.24 15.57 o 1 8 2 552.18 496.89 20.11 o 2 8 2 186.95 225.54 18.19 o 3 8 2 311.03 254.19 23.98 o 4 8 2 133.34 167.33 19.92 o 5 8 2 149.06 128.53 20.60 o 6 8 2 106.94 117.52 27.97 o 7 8 2 15.41 15.98 18.09 o -6 9 2 74.13 68.22 24.17 o -5 9 2 37.91 49.11 22.38 o -4 9 2 57.55 62.62 24.14 o -3 9 2 24.15 35.51 18.59 o -2 9 2 42.14 60.77 21.05 o -1 9 2 245.39 236.15 19.57 o 0 9 2 308.82 303.57 19.74 o 1 9 2 479.03 443.01 37.32 o 2 9 2 126.71 122.94 20.98 o 3 9 2 404.77 415.91 22.04 o 4 9 2 219.49 216.00 22.93 o 5 9 2 63.81 52.39 22.19 o 6 9 2 71.13 67.35 30.36 o -4 10 2 104.84 123.26 28.29 o -3 10 2 21.65 59.55 20.02 o -2 10 2 22.40 25.31 26.14 o -1 10 2 251.67 216.15 22.29 o 0 10 2 11.51 45.56 12.44 o 1 10 2 153.83 127.10 34.25 o 2 10 2 48.97 86.27 32.00 o 3 10 2 20.99 1.98 23.26 o 4 10 2 41.21 72.84 22.80 o 0 1 3 229.23 273.54 3.00 o 1 1 3 3145.76 3202.10 34.10 o -1 2 3 12716.00 12307.86 115.21 o 0 2 3 2808.42 2825.25 30.20 o 1 2 3 22438.50 23234.05 181.91 o 2 2 3 815.61 839.87 11.60 o -2 3 3 537.70 505.71 9.30 o -1 3 3 1058.66 1031.49 17.60 o 0 3 3 1380.38 1352.64 18.20 o 1 3 3 753.65 783.35 10.50 o 2 3 3 1446.23 1547.57 19.40 o 3 3 3 191.27 177.90 7.31 o -3 4 3 3113.54 3291.02 41.80 o -2 4 3 2060.65 1926.33 29.50 o -1 4 3 5915.34 5950.74 65.50 o 0 4 3 465.57 481.32 9.70 o 1 4 3 1234.71 967.79 19.00 o 2 4 3 4733.37 4670.97 54.00 o 3 4 3 1077.55 967.33 18.30 o 4 4 3 588.66 655.59 17.31 o -4 5 3 644.91 703.07 18.71 o -3 5 3 779.55 802.27 19.91 o -2 5 3 796.95 660.77 15.00 o -1 5 3 1380.62 1292.03 22.50 o 0 5 3 7728.68 7245.66 78.20 o 1 5 3 2549.74 2484.75 34.50 o 2 5 3 2726.35 2732.14 35.90 o 3 5 3 829.71 792.56 17.00 o 4 5 3 203.88 189.83 13.94 o 5 5 3 82.74 46.97 15.56 o -5 6 3 366.78 332.25 37.61 o -4 6 3 718.78 713.47 23.21 o -3 6 3 3062.92 3085.12 47.01 o -2 6 3 1884.37 1938.54 32.21 o -1 6 3 625.57 604.28 13.90 o 0 6 3 159.64 115.99 10.02 o 1 6 3 939.78 921.66 17.80 o 2 6 3 256.07 208.23 18.05 o 3 6 3 2164.03 2205.47 35.51 o 4 6 3 280.91 257.14 19.65 o 5 6 3 530.60 560.03 23.53 o 6 6 3 72.49 62.84 18.82 o -6 7 3 317.68 350.29 23.87 o -5 7 3 185.88 152.00 25.44 o -4 7 3 10.29 11.52 10.66 o -3 7 3 351.37 311.40 15.52 o -2 7 3 142.71 104.67 13.87 o -1 7 3 1070.66 1033.60 20.90 o 0 7 3 64.56 70.74 12.52 o 1 7 3 437.65 376.08 14.41 o 2 7 3 528.84 559.69 25.03 o 3 7 3 1078.30 1139.99 25.41 o 4 7 3 538.45 604.79 21.32 o 5 7 3 139.45 138.53 25.19 o 6 7 3 243.09 201.66 19.77 o 7 7 3 197.46 170.23 20.62 o -7 8 3 178.18 165.81 21.05 o -6 8 3 46.03 56.58 21.61 o -5 8 3 364.11 350.37 24.26 o -4 8 3 15.59 24.88 14.00 o -3 8 3 347.69 373.91 19.84 o -2 8 3 503.10 523.45 19.82 o -1 8 3 402.73 346.61 16.42 o 0 8 3 1111.59 1084.34 23.91 o 1 8 3 907.02 914.95 25.81 o 2 8 3 330.06 303.87 21.75 o 3 8 3 260.77 247.00 20.47 o 4 8 3 323.95 330.45 20.75 o 5 8 3 146.20 87.30 21.95 o 6 8 3 37.73 21.30 25.18 o 7 8 3 85.68 103.14 43.84 o -6 9 3 151.36 145.31 21.31 o -5 9 3 43.88 15.52 27.30 o -4 9 3 68.65 118.44 26.51 o -3 9 3 20.93 56.26 17.20 o -2 9 3 98.95 128.83 19.66 o -1 9 3 30.17 33.64 18.80 o 0 9 3 20.44 17.42 16.15 o 1 9 3 354.47 345.05 21.85 o 2 9 3 81.48 43.19 23.10 o 3 9 3 25.14 15.45 19.17 o 4 9 3 88.57 94.84 35.39 o 5 9 3 197.12 173.57 23.07 o 6 9 3 107.42 107.61 22.87 o -4 10 3 74.67 20.66 28.61 o -3 10 3 111.20 102.73 27.83 o -2 10 3 18.21 20.74 17.59 o -1 10 3 62.46 25.89 23.21 o 0 10 3 191.00 147.92 23.89 o 1 10 3 17.85 45.98 17.85 o 2 10 3 130.96 158.34 32.22 o 3 10 3 14.45 45.93 16.03 o 4 10 3 22.20 2.54 25.88 o 0 0 4 23266.42 24093.65 316.83 o 0 1 4 1556.36 1624.83 16.50 o 1 1 4 1544.13 1537.26 17.90 o -1 2 4 8191.73 8577.13 79.20 o 0 2 4 13010.59 13125.23 120.81 o 1 2 4 2962.36 2894.71 34.50 o 2 2 4 11015.17 10863.85 111.71 o -2 3 4 174.91 165.21 6.10 o -1 3 4 2677.70 2464.53 45.51 o 0 3 4 3366.21 3238.84 38.80 o 1 3 4 7177.24 7140.39 71.00 o 2 3 4 505.96 490.70 9.10 o 3 3 4 7.73 1.55 5.28 o -3 4 4 407.04 429.54 9.80 o -2 4 4 3669.24 3661.48 47.30 o -1 4 4 3556.51 3508.38 45.20 o 0 4 4 614.01 688.48 11.50 o 1 4 4 3193.32 3032.18 38.70 o 2 4 4 514.33 374.27 11.30 o 3 4 4 194.54 143.46 13.13 o 4 4 4 2639.51 2597.40 37.90 o -4 5 4 985.05 974.24 21.31 o -3 5 4 330.28 246.95 15.12 o -2 5 4 61.15 27.36 9.00 o -1 5 4 808.87 548.79 20.11 o 0 5 4 497.94 518.26 10.80 o 1 5 4 6962.34 6937.01 71.90 o 2 5 4 305.57 348.13 11.91 o 3 5 4 2658.46 2649.95 40.31 o 4 5 4 1492.00 1513.81 28.01 o 5 5 4 243.22 288.80 17.55 o -5 6 4 385.03 438.67 38.40 o -4 6 4 61.95 29.44 15.51 o -3 6 4 271.84 237.39 13.12 o -2 6 4 874.04 887.35 18.30 o -1 6 4 2520.57 2534.14 35.80 o 0 6 4 126.12 134.07 10.03 o 1 6 4 436.90 322.96 14.11 o 2 6 4 1279.05 1285.50 26.41 o 3 6 4 138.56 161.55 12.66 o 4 6 4 862.80 943.40 27.22 o 5 6 4 233.27 190.57 18.77 o 6 6 4 350.32 369.72 30.73 o -6 7 4 84.47 71.69 22.22 o -5 7 4 2630.25 2696.26 60.52 o -4 7 4 8.82 3.58 9.42 o -3 7 4 117.10 123.40 14.72 o -2 7 4 398.50 352.79 19.33 o -1 7 4 3295.46 3354.35 44.40 o 0 7 4 22.20 13.31 24.70 o 1 7 4 716.34 642.84 16.81 o 2 7 4 135.36 103.52 13.98 o 3 7 4 24.49 6.48 15.47 o 4 7 4 57.97 47.23 18.85 o 5 7 4 810.20 737.33 31.03 o 6 7 4 396.07 461.35 22.04 o 7 7 4 261.37 205.72 25.83 o -7 8 4 113.35 114.08 29.09 o -6 8 4 152.56 156.85 20.49 o -5 8 4 81.92 88.49 24.99 o -4 8 4 320.08 341.33 25.39 o -3 8 4 596.05 629.60 23.92 o -2 8 4 71.55 80.78 18.19 o -1 8 4 439.82 438.47 17.62 o 0 8 4 718.76 700.48 25.02 o 1 8 4 631.78 642.80 26.12 o 2 8 4 50.28 54.14 18.36 o 3 8 4 267.78 186.50 38.30 o 4 8 4 43.79 31.30 21.51 o 5 8 4 135.05 92.48 21.47 o 6 8 4 177.61 161.28 29.39 o 7 8 4 37.74 39.25 21.36 o -6 9 4 61.06 42.82 24.87 o -5 9 4 17.09 1.59 16.54 o -4 9 4 16.16 0.22 19.86 o -3 9 4 46.78 56.29 21.93 o -2 9 4 80.75 49.28 20.12 o -1 9 4 76.66 101.62 19.74 o 0 9 4 425.00 401.52 21.83 o 1 9 4 255.33 250.93 19.87 o 2 9 4 162.18 147.28 23.14 o 3 9 4 55.64 37.03 23.61 o 4 9 4 33.60 43.98 25.83 o 5 9 4 170.16 186.78 41.23 o 6 9 4 16.26 45.87 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