#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229650.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_2229650_Fobs loop_ _publ_author_name 'Hong, Bing' 'Ma, Yudao' 'Duan, Wenzeng' 'He, Fuyan' 'Zhao, Lei' _publ_section_title ; 12,12'-[2,2'-Oxybis(ethane-2,1-diyl)bis(oxy)]bis[(R~p~)-4-bromo[2.2]paracyclophane] ; _journal_coeditor_code FY2003 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o950 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.8498 _cell_length_b 12.0195 _cell_length_c 28.2416 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8982 _[local]_cod_data_source_file fy2003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.56 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 2801.69 2896.58 129.98 o 4 0 0 52.74 49.33 20.99 o 6 0 0 1336.17 1516.69 114.65 o 8 0 0 127.92 184.54 45.83 o 1 1 0 36496.69 35079.68 1535.80 o 2 1 0 39495.02 40719.32 1277.95 o 3 1 0 1140.34 1196.19 39.72 o 4 1 0 341.59 362.36 15.13 o 5 1 0 592.83 519.70 25.88 o 6 1 0 2336.04 2141.76 107.16 o 7 1 0 149.87 138.20 28.04 o 8 1 0 101.68 102.49 30.66 o 9 1 0 216.12 190.45 28.65 o 1 2 0 2078.35 2209.42 97.33 o 2 2 0 548.76 558.91 18.06 o 3 2 0 46.95 70.57 6.11 o 4 2 0 2137.08 2230.88 64.98 o 5 2 0 1597.68 1610.71 55.33 o 6 2 0 2.57 0.14 15.22 o 7 2 0 338.28 356.45 27.53 o 8 2 0 540.56 507.55 34.85 o 9 2 0 61.52 41.01 24.85 o 1 3 0 49632.63 50256.60 1778.03 o 2 3 0 3145.28 3294.62 93.67 o 3 3 0 159.75 176.54 9.37 o 4 3 0 1216.14 1260.05 38.88 o 5 3 0 497.62 474.22 22.24 o 6 3 0 369.98 386.41 25.64 o 7 3 0 1242.51 1269.80 57.68 o 8 3 0 550.31 531.75 34.72 o 9 3 0 126.95 123.17 29.05 o 0 4 0 73204.93 70096.66 3022.50 o 1 4 0 21371.60 21540.74 764.09 o 2 4 0 352.89 365.20 15.88 o 3 4 0 6454.98 6766.05 190.79 o 4 4 0 3207.81 3498.76 100.75 o 5 4 0 1992.92 1926.87 65.69 o 6 4 0 2.91 -8.03 13.33 o 7 4 0 309.43 344.83 28.25 o 8 4 0 0.74 15.34 23.08 o 9 4 0 307.49 229.73 30.53 o 1 5 0 4514.90 4637.70 147.08 o 2 5 0 47.76 46.04 9.81 o 3 5 0 514.19 548.82 23.25 o 4 5 0 8.01 12.59 9.22 o 5 5 0 410.62 354.27 20.38 o 6 5 0 5730.88 5882.14 189.14 o 7 5 0 1875.61 1708.93 73.39 o 8 5 0 13.94 5.89 23.54 o 9 5 0 22.76 59.53 29.19 o 0 6 0 4267.18 3881.13 174.83 o 1 6 0 22.83 30.37 9.23 o 2 6 0 145.82 147.48 12.73 o 3 6 0 1386.28 1373.92 48.63 o 4 6 0 2476.62 2569.35 76.51 o 5 6 0 56.15 54.67 14.48 o 6 6 0 12.69 18.10 16.42 o 7 6 0 56.66 89.32 23.43 o 8 6 0 650.01 688.88 51.81 o 1 7 0 4834.05 4963.48 158.76 o 2 7 0 5330.98 5443.42 173.17 o 3 7 0 1669.23 1674.18 59.21 o 4 7 0 1268.06 1275.61 48.28 o 5 7 0 162.90 169.77 21.62 o 6 7 0 94.50 102.34 22.80 o 7 7 0 352.88 430.79 42.26 o 8 7 0 28.11 80.39 33.47 o 0 8 0 2425.21 2268.42 138.28 o 1 8 0 8001.71 8179.26 296.96 o 2 8 0 2412.58 2415.94 94.88 o 3 8 0 51.40 77.24 20.71 o 4 8 0 1203.42 1188.51 47.29 o 5 8 0 17.59 -8.65 24.10 o 6 8 0 247.48 219.32 27.34 o 7 8 0 15.84 0.64 32.81 o 1 9 0 364.40 377.06 30.59 o 2 9 0 15.21 33.06 22.38 o 3 9 0 426.89 383.29 30.54 o 4 9 0 894.60 892.20 59.39 o 5 9 0 296.45 385.70 41.23 o 6 9 0 151.77 142.00 57.25 o 7 9 0 274.32 329.02 55.61 o 0 10 0 4734.73 4991.60 229.24 o 1 10 0 358.24 389.26 39.79 o 2 10 0 108.22 142.14 28.48 o 3 10 0 54.58 63.02 24.87 o 4 10 0 30.05 7.47 25.95 o 5 10 0 121.22 120.21 35.84 o 6 10 0 2.54 -33.96 33.96 o 1 11 0 10.89 21.32 29.13 o 2 11 0 441.49 479.82 70.70 o 3 11 0 301.61 332.17 36.07 o 4 11 0 75.35 53.07 27.74 o 5 11 0 14.67 7.10 37.59 o 0 12 0 151.09 263.99 60.04 o 1 12 0 7.15 -29.13 29.13 o 2 12 0 109.50 67.38 32.12 o 3 12 0 1231.67 1140.52 61.78 o 4 12 0 18.30 -10.93 42.27 o 1 13 0 105.44 73.04 35.32 o 2 13 0 35.37 -5.48 34.12 o 1 0 1 644.41 677.53 43.97 o 2 0 1 7735.62 7748.53 244.54 o 3 0 1 7463.09 7768.26 245.15 o 4 0 1 13770.49 13860.31 436.84 o 5 0 1 1810.67 1742.53 68.64 o 6 0 1 1961.56 1880.38 96.39 o 7 0 1 945.97 896.51 57.72 o 8 0 1 180.44 159.67 33.47 o 9 0 1 24.06 50.34 42.30 o -9 1 1 34.28 59.02 25.15 o -8 1 1 743.08 813.87 58.36 o -7 1 1 122.15 97.64 26.36 o -6 1 1 425.67 401.66 32.43 o -5 1 1 2680.36 2663.93 87.22 o -4 1 1 1837.07 1769.49 55.13 o -3 1 1 6300.03 6358.70 202.62 o -2 1 1 5459.19 5737.37 180.67 o -1 1 1 16730.02 17753.28 777.11 o 0 1 1 13765.93 13198.12 578.15 o 1 1 1 16310.41 17723.83 777.67 o 2 1 1 5371.80 5679.31 160.22 o 3 1 1 6320.84 6461.91 235.57 o 4 1 1 1608.19 1501.36 64.18 o 5 1 1 2741.45 2683.24 101.99 o 6 1 1 436.42 406.02 32.61 o 7 1 1 87.60 39.04 33.77 o 8 1 1 757.51 831.98 44.99 o 9 1 1 30.92 54.23 24.46 o -9 2 1 123.89 158.80 27.34 o -8 2 1 24.34 29.91 21.35 o -7 2 1 1076.16 1047.13 51.05 o -6 2 1 957.36 921.90 44.66 o -5 2 1 561.35 556.01 21.74 o -4 2 1 49.52 36.38 6.77 o -3 2 1 734.11 774.03 22.25 o -2 2 1 24031.09 25407.04 738.17 o -1 2 1 6507.96 6718.03 289.61 o 0 2 1 124.38 99.12 9.76 o 1 2 1 6434.55 6623.36 289.66 o 2 2 1 26690.84 27644.76 738.37 o 3 2 1 560.71 598.50 21.77 o 4 2 1 93.18 94.45 8.96 o 5 2 1 672.92 674.89 25.74 o 6 2 1 1026.91 968.90 44.09 o 7 2 1 1151.61 1139.70 51.89 o 8 2 1 31.58 20.34 20.85 o 9 2 1 118.77 117.17 26.43 o -9 3 1 16.85 19.03 30.97 o -8 3 1 135.14 132.70 27.39 o -7 3 1 527.75 583.89 33.88 o -6 3 1 276.85 249.75 18.25 o -5 3 1 2273.90 2247.39 74.18 o -4 3 1 6811.92 6872.93 209.40 o -3 3 1 2252.93 2302.11 69.74 o -2 3 1 621.29 665.14 22.69 o -1 3 1 20938.40 21893.54 757.49 o 0 3 1 17007.04 18006.02 550.52 o 1 3 1 20344.39 20860.80 757.40 o 3 3 1 2503.05 2525.82 69.91 o 4 3 1 7854.96 8011.94 209.72 o 5 3 1 2240.19 2181.89 73.93 o 6 3 1 345.72 363.91 23.80 o 7 3 1 458.23 491.89 32.37 o 8 3 1 87.18 102.47 22.92 o 9 3 1 19.08 9.99 24.29 o -9 4 1 169.83 226.00 30.11 o -8 4 1 27.91 34.56 22.39 o -7 4 1 809.91 790.97 44.33 o -6 4 1 1427.44 1388.72 50.34 o -5 4 1 152.60 168.00 14.94 o -4 4 1 299.65 293.76 13.71 o -3 4 1 858.35 813.44 25.95 o -2 4 1 6870.73 7128.77 251.66 o 0 4 1 951.74 966.09 34.23 o 1 4 1 4135.16 4265.09 134.75 o 2 4 1 6539.78 6778.79 251.20 o 3 4 1 808.47 743.95 26.25 o 4 4 1 232.20 249.54 13.17 o 5 4 1 156.44 182.99 14.76 o 6 4 1 1322.31 1338.17 50.37 o 7 4 1 953.47 911.10 45.19 o 8 4 1 29.75 4.78 23.11 o 9 4 1 159.90 187.45 29.65 o -9 5 1 36.54 39.32 27.66 o -8 5 1 169.30 190.49 27.93 o -7 5 1 348.33 439.35 31.36 o -6 5 1 488.92 496.86 26.82 o -5 5 1 3293.93 3487.45 112.96 o -4 5 1 925.47 899.09 31.84 o -3 5 1 5985.60 6088.24 191.45 o -2 5 1 1538.92 1626.72 58.26 o -1 5 1 225.36 225.73 14.99 o 0 5 1 10065.07 10280.95 316.97 o 1 5 1 172.78 155.64 10.53 o 2 5 1 1710.52 1843.28 52.36 o 3 5 1 5940.18 6067.52 191.54 o 4 5 1 932.55 967.58 31.91 o 5 5 1 3250.48 3395.43 112.82 o 6 5 1 528.02 587.00 27.87 o 7 5 1 429.03 480.53 31.60 o 8 5 1 154.26 151.42 26.18 o 9 5 1 35.42 65.10 29.14 o -8 6 1 87.90 127.64 34.52 o -7 6 1 31.97 27.56 21.92 o -6 6 1 1761.73 1838.63 68.39 o -5 6 1 147.61 158.24 25.05 o -4 6 1 929.46 907.73 31.11 o -3 6 1 1514.96 1479.52 50.61 o -2 6 1 4000.93 4068.81 126.38 o -1 6 1 2724.86 2734.00 95.72 o 0 6 1 394.75 382.73 19.65 o 1 6 1 3030.35 3133.96 85.73 o 2 6 1 3892.50 3792.74 126.07 o 3 6 1 1422.33 1420.08 45.35 o 4 6 1 833.90 812.69 31.04 o 5 6 1 202.80 193.25 17.11 o 6 6 1 1943.76 2014.79 68.73 o 7 6 1 18.67 18.57 20.84 o 8 6 1 90.06 108.63 32.52 o -8 7 1 164.40 226.02 46.04 o -7 7 1 47.04 27.32 30.74 o -6 7 1 922.43 982.40 49.17 o -5 7 1 262.39 272.78 25.01 o -4 7 1 420.18 444.51 23.34 o -3 7 1 1289.70 1302.10 48.38 o -2 7 1 256.98 254.78 21.04 o -1 7 1 270.02 270.24 22.13 o 0 7 1 4433.54 4327.38 138.32 o 1 7 1 283.18 288.72 15.50 o 2 7 1 514.22 483.44 31.27 o 3 7 1 1295.62 1302.56 56.34 o 4 7 1 342.27 374.90 26.73 o 5 7 1 350.55 328.94 26.14 o 6 7 1 843.77 908.47 49.23 o 7 7 1 54.93 33.26 30.90 o 8 7 1 168.82 261.55 39.83 o -7 8 1 12.95 17.75 39.87 o -6 8 1 592.79 610.28 38.57 o -5 8 1 881.80 879.90 55.03 o -4 8 1 1144.84 1170.34 51.67 o -3 8 1 418.20 460.12 36.02 o -2 8 1 1011.52 991.00 47.49 o -1 8 1 163.70 163.56 22.20 o 0 8 1 1538.35 1681.11 61.01 o 1 8 1 303.63 327.48 24.46 o 2 8 1 980.39 942.64 46.90 o 3 8 1 490.64 509.69 30.57 o 4 8 1 1035.56 1127.70 45.92 o 5 8 1 769.50 745.63 51.65 o 6 8 1 634.73 557.28 38.06 o 7 8 1 13.22 22.27 33.51 o -7 9 1 94.64 56.68 50.68 o -6 9 1 180.97 170.08 34.56 o -5 9 1 328.75 365.74 40.79 o -4 9 1 752.33 827.06 51.96 o -3 9 1 438.19 438.82 31.16 o -2 9 1 2107.91 2056.92 83.05 o -1 9 1 1370.16 1390.16 61.66 o 0 9 1 3.70 3.67 17.76 o 1 9 1 1221.16 1291.39 61.44 o 2 9 1 1990.14 1955.41 83.08 o 3 9 1 420.03 424.14 30.64 o 4 9 1 743.17 682.45 51.16 o 5 9 1 342.12 393.91 63.93 o 6 9 1 126.90 115.47 32.29 o 7 9 1 84.92 25.49 50.40 o -6 10 1 101.91 167.61 38.90 o -5 10 1 1.95 30.44 31.59 o -4 10 1 129.52 127.90 26.47 o -3 10 1 168.94 167.74 28.47 o -2 10 1 416.04 462.24 34.20 o -1 10 1 2468.45 2375.10 133.79 o 0 10 1 71.53 97.15 22.13 o 1 10 1 2398.97 2331.43 98.26 o 2 10 1 318.33 314.77 32.31 o 3 10 1 226.14 189.42 27.76 o 4 10 1 94.14 92.26 27.92 o 5 10 1 0.06 -10.15 34.69 o 6 10 1 139.13 191.44 39.26 o -5 11 1 162.98 155.38 40.23 o -4 11 1 20.54 0.25 28.27 o -3 11 1 490.02 471.24 40.62 o -2 11 1 67.68 66.43 28.89 o -1 11 1 141.03 102.56 31.73 o 0 11 1 388.63 420.40 31.51 o 1 11 1 159.77 135.48 28.61 o 2 11 1 116.31 153.84 29.76 o 3 11 1 517.87 579.84 92.94 o 4 11 1 13.93 2.19 27.98 o 5 11 1 181.35 196.45 42.47 o -4 12 1 1.71 -42.48 42.48 o -3 12 1 227.89 288.96 35.68 o -2 12 1 75.37 60.97 31.39 o -1 12 1 148.46 127.98 33.29 o 0 12 1 368.97 392.16 38.20 o 1 12 1 124.96 175.03 34.13 o 2 12 1 106.98 115.96 32.26 o 3 12 1 225.87 226.57 34.92 o 4 12 1 0.55 2.02 40.06 o -2 13 1 163.73 139.09 36.35 o -1 13 1 79.34 35.06 34.78 o 0 13 1 4.02 -23.96 40.83 o 1 13 1 73.62 127.10 35.73 o 2 13 1 178.23 200.56 36.02 o 1 0 2 467.37 514.86 23.42 o 2 0 2 11332.70 11434.70 360.36 o 3 0 2 9324.49 8702.34 319.11 o 4 0 2 1504.72 1645.87 64.38 o 5 0 2 138.89 149.27 12.44 o 6 0 2 1105.16 1133.96 64.10 o 7 0 2 7.82 1.13 25.19 o 8 0 2 2.50 27.77 29.57 o 9 0 2 382.56 480.03 48.59 o -9 1 2 12.24 19.72 45.54 o -8 1 2 286.93 269.57 35.73 o -7 1 2 503.77 447.41 38.56 o -6 1 2 61.15 41.63 20.07 o -5 1 2 5566.21 5405.31 170.69 o -4 1 2 7188.42 7081.40 221.59 o -3 1 2 5014.49 5133.96 159.11 o -2 1 2 7959.49 8239.95 274.26 o -1 1 2 1624.14 1594.28 113.22 o 0 1 2 906.15 870.16 39.27 o 1 1 2 1933.86 1869.95 79.98 o 2 1 2 8896.39 9199.89 274.78 o 3 1 2 4569.96 4833.26 184.91 o 4 1 2 6984.04 6851.05 257.52 o 5 1 2 5230.34 5238.41 198.62 o 6 1 2 38.22 33.60 19.13 o 7 1 2 441.16 427.21 28.32 o 8 1 2 241.48 247.96 26.60 o 9 1 2 8.07 -14.56 33.21 o -9 2 2 11.31 22.04 24.75 o -8 2 2 118.18 132.44 24.48 o -7 2 2 529.73 554.47 34.42 o -6 2 2 204.54 220.67 50.93 o -5 2 2 2675.05 2726.39 85.50 o -4 2 2 9410.23 9385.32 296.11 o -3 2 2 6280.36 6335.82 204.81 o -2 2 2 2953.42 3056.22 86.46 o -1 2 2 14558.90 14969.16 525.97 o 0 2 2 306.98 208.57 25.07 o 1 2 2 13945.46 14445.35 920.75 o 2 2 2 2934.56 3044.73 86.44 o 3 2 2 6340.70 6560.83 181.57 o 4 2 2 9398.23 9330.70 294.19 o 5 2 2 2411.29 2461.30 85.09 o 6 2 2 230.29 238.01 26.05 o 7 2 2 605.86 622.99 34.82 o 8 2 2 154.95 182.14 25.03 o 9 2 2 32.11 36.69 33.07 o -9 3 2 63.65 71.36 26.45 o -8 3 2 0.05 -21.26 21.26 o -7 3 2 509.61 499.69 31.70 o -6 3 2 1127.05 1106.91 41.19 o -5 3 2 2043.25 2018.41 60.01 o -4 3 2 567.72 603.82 21.40 o -3 3 2 3942.79 4053.68 109.98 o -2 3 2 10795.28 10834.11 370.80 o -1 3 2 4587.89 5076.53 165.62 o 0 3 2 4677.42 4895.38 151.36 o 1 3 2 3843.16 4338.41 128.45 o 2 3 2 9981.25 10031.81 288.88 o 3 3 2 3498.57 3673.78 109.77 o 4 3 2 546.36 558.55 20.99 o 5 3 2 1986.69 1971.75 67.49 o 6 3 2 1055.64 1009.07 47.99 o 7 3 2 457.12 443.86 29.90 o 8 3 2 4.10 18.40 21.75 o 9 3 2 60.12 59.84 26.07 o -9 4 2 25.02 -1.19 25.36 o -8 4 2 135.17 169.27 26.62 o -7 4 2 407.95 386.38 28.83 o -6 4 2 830.40 889.34 42.78 o -5 4 2 965.58 962.16 31.98 o -4 4 2 6256.42 6261.08 172.44 o -3 4 2 6313.04 6612.91 193.00 o -2 4 2 3705.57 3737.21 121.45 o -1 4 2 3374.92 3362.07 134.75 o 0 4 2 28109.72 29270.17 894.08 o 1 4 2 3807.61 3935.05 105.03 o 2 4 2 3937.36 3942.70 121.35 o 3 4 2 6769.33 7083.04 193.22 o 4 4 2 5756.05 5897.96 172.25 o 5 4 2 902.14 879.00 35.79 o 6 4 2 732.93 770.20 40.85 o 7 4 2 405.88 396.66 28.27 o 8 4 2 98.39 126.41 29.94 o 9 4 2 28.89 5.44 27.24 o -9 5 2 37.66 32.02 26.36 o -8 5 2 756.47 776.71 45.17 o -7 5 2 707.72 625.67 38.65 o -6 5 2 894.24 859.31 40.86 o -5 5 2 328.87 303.20 18.48 o -4 5 2 4627.32 4614.98 129.78 o -3 5 2 2464.43 2598.66 85.08 o -2 5 2 3557.25 3672.95 124.50 o -1 5 2 2953.99 3152.87 257.21 o 0 5 2 966.04 1118.16 39.88 o 1 5 2 4011.88 4226.16 114.72 o 2 5 2 3975.32 4102.46 112.04 o 3 5 2 2547.11 2633.41 76.73 o 4 5 2 4336.71 4433.16 129.72 o 5 5 2 300.51 290.32 18.83 o 6 5 2 1194.21 1193.54 41.74 o 7 5 2 851.92 770.74 40.91 o 8 5 2 771.89 809.12 45.31 o 9 5 2 46.28 35.76 27.56 o -8 6 2 15.63 26.90 31.58 o -7 6 2 58.94 46.95 27.93 o -6 6 2 608.49 632.79 30.22 o -5 6 2 1304.25 1297.38 50.53 o -4 6 2 779.36 706.65 27.95 o -3 6 2 2652.09 2575.39 79.53 o -2 6 2 5600.43 5553.64 171.34 o -1 6 2 1991.80 1928.23 81.73 o 0 6 2 985.93 1043.32 39.42 o 1 6 2 2209.48 2275.33 64.12 o 2 6 2 5370.02 5292.33 153.70 o 3 6 2 2351.70 2260.35 71.21 o 4 6 2 858.51 823.80 28.70 o 5 6 2 1463.60 1461.56 50.96 o 6 6 2 586.80 574.51 33.23 o 7 6 2 80.23 106.11 22.71 o 8 6 2 20.50 4.57 24.67 o -8 7 2 27.60 12.23 44.26 o -7 7 2 118.80 160.70 32.46 o -6 7 2 193.34 200.74 24.17 o -5 7 2 1908.93 1961.39 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