#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010570.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_2010570_Fobs loop_ _publ_author_name 'Yuan, Yi' 'Zhou, Haibing' 'Jiang, Zhonlin' 'Yan, Jiaming' 'Xie, Rugang' _publ_section_title ; A new tribridged imidazolium cyclophane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e34 _journal_page_last e35 _journal_volume 56 _journal_year 2000 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.290 _cell_angle_gamma 90.000 _cell_length_a 9.8550 _cell_length_b 17.3060 _cell_length_c 10.6070 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file qa0198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y754 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.84 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 403.16 474.75 10.74 o 2 0 0 2841.35 3000.40 29.78 o 3 0 0 12940.65 13341.19 73.38 o 4 0 0 9237.50 9603.40 74.52 o 5 0 0 5708.79 5830.69 69.39 o 6 0 0 3302.64 3430.04 67.02 o 7 0 0 3019.47 2883.45 73.49 o 8 0 0 447.45 482.28 62.65 o 9 0 0 890.82 963.70 76.65 o 10 0 0 432.96 559.88 82.53 o 1 1 0 10.99 30.32 6.27 o 2 1 0 16.94 28.89 10.56 o 3 1 0 21436.04 22307.86 531.25 o 4 1 0 605.09 641.06 38.21 o 5 1 0 22.63 58.64 23.21 o 6 1 0 1593.77 1534.33 65.80 o 7 1 0 230.70 235.07 42.55 o 8 1 0 85.01 75.13 41.23 o 9 1 0 0.62 -37.93 47.65 o 10 1 0 71.21 63.61 54.97 o 0 2 0 99.40 74.67 7.63 o 1 2 0 333.15 378.46 13.04 o 2 2 0 2335.35 2636.75 35.48 o 3 2 0 587.36 639.73 29.68 o 4 2 0 1162.96 1167.00 40.69 o 5 2 0 6788.16 6836.09 81.60 o 6 2 0 2972.91 3019.87 70.34 o 7 2 0 123.46 147.72 53.12 o 8 2 0 428.57 371.96 64.11 o 9 2 0 618.99 772.83 80.15 o 10 2 0 355.25 392.14 84.84 o 1 3 0 12868.67 12991.10 53.21 o 2 3 0 20272.98 21458.25 88.68 o 3 3 0 7676.43 7962.91 71.01 o 4 3 0 928.81 973.18 39.82 o 5 3 0 1628.29 1607.38 54.70 o 6 3 0 819.21 820.27 55.31 o 7 3 0 37.20 42.75 56.89 o 8 3 0 614.85 568.93 70.63 o 9 3 0 360.21 458.74 82.18 o 10 3 0 47.26 65.28 82.16 o 0 4 0 4329.43 4649.62 34.02 o 1 4 0 21052.56 20539.54 74.55 o 2 4 0 71.96 72.40 19.62 o 3 4 0 2732.21 2891.68 46.18 o 4 4 0 2185.37 2219.29 53.23 o 5 4 0 4.36 -12.08 41.29 o 6 4 0 642.98 625.62 56.76 o 7 4 0 2996.21 3119.96 85.43 o 8 4 0 302.51 306.87 70.53 o 9 4 0 39.60 40.01 76.85 o 10 4 0 177.21 255.33 91.17 o 1 5 0 19.77 28.36 16.54 o 2 5 0 5655.81 5488.88 49.55 o 3 5 0 7775.35 8152.54 70.59 o 4 5 0 6252.54 6462.25 75.88 o 5 5 0 49.35 143.76 43.95 o 6 5 0 2015.08 1942.74 70.93 o 7 5 0 3886.24 3700.62 96.86 o 8 5 0 1415.99 1561.88 86.04 o 9 5 0 1.19 -37.69 80.62 o 10 5 0 14.06 -32.81 94.92 o 0 6 0 49915.93 46052.70 130.79 o 1 6 0 1008.31 1085.56 26.71 o 2 6 0 1814.35 1819.15 34.14 o 3 6 0 1779.25 1751.58 41.59 o 4 6 0 62.92 94.25 34.79 o 5 6 0 13.31 45.75 43.61 o 6 6 0 165.87 159.98 54.50 o 7 6 0 618.36 549.92 68.92 o 8 6 0 1533.53 1395.15 90.77 o 9 6 0 7.64 24.24 84.47 o 10 6 0 87.51 176.32 92.87 o 1 7 0 5963.41 5608.86 53.05 o 2 7 0 8671.03 7923.39 65.61 o 3 7 0 2992.63 2930.29 49.67 o 4 7 0 628.77 724.39 42.53 o 5 7 0 412.53 396.69 48.51 o 6 7 0 220.26 253.73 56.56 o 7 7 0 1491.31 1486.02 81.68 o 8 7 0 543.81 638.22 82.54 o 9 7 0 497.72 615.62 94.70 o 10 7 0 9.35 0.51 94.07 o 0 8 0 223.85 187.52 25.28 o 1 8 0 4807.41 4861.00 54.09 o 2 8 0 965.74 833.96 34.49 o 3 8 0 299.25 271.61 33.00 o 4 8 0 1890.75 2033.43 53.34 o 5 8 0 4079.49 4109.04 77.22 o 6 8 0 2751.84 3006.94 81.37 o 7 8 0 301.09 348.44 70.78 o 8 8 0 1781.98 1789.39 97.13 o 9 8 0 591.40 648.50 95.91 o 1 9 0 148.29 151.93 28.88 o 2 9 0 251.69 237.74 30.94 o 3 9 0 82.25 58.95 34.10 o 4 9 0 1255.92 1305.52 49.94 o 5 9 0 401.07 390.83 51.17 o 6 9 0 575.78 648.91 61.29 o 7 9 0 1681.39 1661.72 83.06 o 8 9 0 190.57 231.09 81.91 o 9 9 0 156.78 93.05 93.99 o 0 10 0 827.87 1015.06 38.77 o 1 10 0 11978.08 11560.71 90.37 o 2 10 0 17.76 4.11 32.56 o 3 10 0 2222.06 2110.06 54.56 o 4 10 0 1996.34 1888.76 58.99 o 5 10 0 690.41 625.17 54.78 o 6 10 0 60.12 59.54 57.92 o 7 10 0 2483.19 2541.08 93.16 o 8 10 0 511.40 518.27 85.36 o 9 10 0 163.88 239.82 96.22 o 1 11 0 1896.27 1806.08 48.27 o 2 11 0 3.67 -3.94 36.41 o 3 11 0 11.27 20.05 40.09 o 4 11 0 658.42 700.70 52.38 o 5 11 0 144.64 120.30 52.70 o 6 11 0 28.90 23.65 58.09 o 7 11 0 634.91 641.26 75.60 o 8 11 0 28.97 22.79 83.79 o 9 11 0 95.33 73.42 93.47 o 0 12 0 572.69 548.08 41.84 o 1 12 0 2781.20 2597.33 58.20 o 2 12 0 1541.35 1480.76 53.47 o 3 12 0 1.05 2.83 43.35 o 4 12 0 2759.81 2664.89 71.14 o 5 12 0 3098.31 3246.08 80.43 o 6 12 0 1588.30 1753.23 76.01 o 7 12 0 50.52 56.12 71.19 o 8 12 0 656.02 679.38 91.97 o 1 13 0 1328.53 1309.30 53.02 o 2 13 0 1601.55 1400.44 56.99 o 3 13 0 172.23 182.25 48.16 o 4 13 0 326.91 275.35 54.25 o 5 13 0 3.01 -6.51 55.43 o 6 13 0 83.39 23.90 66.66 o 7 13 0 367.92 272.86 75.58 o 8 13 0 314.85 385.87 89.20 o 0 14 0 13914.38 13377.70 121.81 o 1 14 0 48.72 15.76 46.86 o 2 14 0 53.20 16.62 48.06 o 3 14 0 1532.08 1406.63 64.69 o 4 14 0 320.60 304.48 58.44 o 5 14 0 34.64 46.26 59.37 o 6 14 0 158.46 123.38 67.35 o 7 14 0 1302.41 1290.18 89.88 o 1 15 0 393.49 409.07 53.48 o 2 15 0 1370.41 1316.38 64.77 o 3 15 0 3902.31 3855.50 87.96 o 4 15 0 142.62 127.84 59.12 o 5 15 0 11.20 9.17 64.94 o 6 15 0 1501.26 1513.87 86.98 o 7 15 0 914.91 1055.61 91.99 o 0 16 0 8.40 12.76 54.06 o 1 16 0 310.02 323.84 55.27 o 2 16 0 103.15 109.41 55.69 o 3 16 0 353.37 367.56 62.05 o 4 16 0 0.03 -4.28 64.51 o 5 16 0 151.14 136.49 68.46 o 6 16 0 52.83 42.41 77.28 o 1 17 0 1966.46 2035.69 77.67 o 2 17 0 1444.10 1513.07 75.31 o 3 17 0 371.30 346.90 67.96 o 4 17 0 107.03 148.05 66.66 o 5 17 0 32.10 38.38 72.14 o 6 17 0 190.61 137.95 79.43 o 0 18 0 545.66 417.92 69.25 o 2 18 0 310.50 300.44 68.90 o 3 18 0 7.93 18.50 67.59 o 4 18 0 207.20 126.56 75.40 o 5 18 0 427.27 431.06 80.13 o 1 19 0 26.01 47.98 69.91 o 2 19 0 218.88 211.90 71.38 o 3 19 0 361.67 428.47 80.04 o 4 19 0 213.30 156.29 80.29 o 0 20 0 5350.30 5384.22 121.39 o 1 20 0 28.00 95.52 73.51 o 2 20 0 9.12 23.56 76.16 o -11 0 1 14.09 -3.94 82.16 o -10 0 1 92.43 150.36 72.48 o -9 0 1 908.42 1024.10 71.77 o -8 0 1 2045.96 2052.75 73.49 o -7 0 1 186.83 212.59 44.90 o -6 0 1 348.68 353.47 39.43 o -5 0 1 1484.93 1528.77 39.59 o -4 0 1 326.48 345.05 24.09 o -3 0 1 11851.54 11223.30 59.50 o -2 0 1 22143.46 22227.76 69.67 o -1 0 1 66.13 94.71 10.11 o 0 0 1 2440.59 2309.04 14.45 o 1 0 1 1065.83 1274.84 21.95 o 2 0 1 10271.12 10765.74 65.57 o 3 0 1 4446.54 4683.45 53.19 o 4 0 1 125.02 124.25 31.88 o 5 0 1 9.75 25.36 38.55 o 6 0 1 490.81 553.93 52.03 o 7 0 1 4569.77 4567.24 91.68 o 8 0 1 750.40 911.23 74.93 o 9 0 1 392.86 466.12 78.84 o 10 0 1 12.48 -37.95 85.67 o -11 1 1 49.99 15.11 60.80 o -10 1 1 81.01 90.18 51.48 o -9 1 1 416.61 411.01 45.25 o -8 1 1 627.49 615.89 41.26 o -7 1 1 525.14 540.31 34.12 o -6 1 1 2136.18 2053.16 51.68 o -5 1 1 928.05 841.60 51.26 o -4 1 1 88.59 139.27 16.20 o -3 1 1 3750.72 3555.90 39.93 o -2 1 1 9627.43 9461.38 439.43 o -1 1 1 34.07 39.43 6.90 o 0 1 1 788.88 842.47 7.27 o 1 1 1 5260.47 5574.55 170.01 o 2 1 1 13902.93 14035.87 63.02 o 3 1 1 2258.35 2189.34 29.27 o 4 1 1 391.47 323.81 29.10 o 5 1 1 4723.15 4915.96 51.60 o 6 1 1 1211.24 1243.05 40.94 o 7 1 1 3.27 12.21 38.78 o 8 1 1 921.73 971.21 52.06 o 9 1 1 203.51 244.40 53.34 o 10 1 1 0.32 14.90 59.24 o -10 2 1 401.87 431.32 80.99 o -9 2 1 1.65 47.12 62.54 o -8 2 1 2602.79 2526.82 79.71 o -7 2 1 4464.06 4500.74 82.06 o -6 2 1 1780.68 1967.95 55.65 o -5 2 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