#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211972.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_2211972_Fobs loop_ _publ_author_name 'Xiao, Xin' 'Zhang, Yun-Qian' 'Tao, Zhu' 'Xue, Sai-Feng' 'Zhu, Qian-Jiang' _publ_section_title ; Bis(cucurbit[6]uril) bis(hexane-1,6-diyldipyridinium) tetrabromide tridecahydrate ; _journal_coeditor_code WW2051 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o389 _journal_page_last o391 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.732 _cell_angle_gamma 90.000 _cell_length_a 12.7444 _cell_length_b 20.2909 _cell_length_c 12.1950 _exptl_crystal_F_000 1566.00 _reflns_d_resolution_high 0.7490 _[local]_cod_data_source_file ww2051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.91 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 793.98 888.68 32.29 o 2 0 0 24838.36 22428.04 525.81 o 3 0 0 31625.13 29690.34 695.06 o 4 0 0 20144.38 19962.22 469.41 o 5 0 0 7075.15 6894.17 221.01 o 6 0 0 10278.33 10973.90 181.52 o 7 0 0 6493.76 6646.84 111.03 o 8 0 0 4021.49 3892.82 61.16 o 9 0 0 2426.71 2311.46 50.83 o 10 0 0 58.49 44.37 11.12 o 11 0 0 750.12 773.89 28.77 o 12 0 0 3502.72 3459.65 89.45 o 13 0 0 3251.45 3319.02 87.37 o 14 0 0 7.72 1.87 15.25 o 15 0 0 1004.98 942.47 38.30 o 16 0 0 71.76 136.79 21.40 o 1 1 0 8788.26 9084.67 241.72 o 2 1 0 8358.22 8192.10 136.55 o 3 1 0 1780.32 1817.32 48.43 o 4 1 0 174.12 221.00 13.55 o 5 1 0 132.79 227.70 7.05 o 6 1 0 1062.70 927.24 13.95 o 7 1 0 15203.82 15707.39 162.75 o 8 1 0 1340.70 1455.66 19.57 o 9 1 0 1320.73 1362.46 21.76 o 10 1 0 2027.77 2075.97 39.84 o 11 1 0 1320.57 1412.63 30.39 o 12 1 0 1674.71 1659.04 35.23 o 13 1 0 876.59 883.55 24.34 o 14 1 0 975.19 939.82 35.81 o 15 1 0 51.98 73.63 13.08 o 16 1 0 20.56 16.96 21.81 o 0 2 0 525.25 545.51 12.07 o 1 2 0 92.91 99.85 6.33 o 2 2 0 929.74 1053.97 22.14 o 3 2 0 16386.02 17646.53 292.96 o 4 2 0 45.12 91.26 7.40 o 5 2 0 286.51 310.43 7.75 o 6 2 0 4.95 6.66 4.02 o 7 2 0 537.21 452.88 8.82 o 8 2 0 1052.64 978.28 15.70 o 9 2 0 3249.45 3227.28 44.21 o 10 2 0 505.38 518.29 15.06 o 11 2 0 79.88 87.67 9.16 o 12 2 0 1134.68 1059.15 29.54 o 13 2 0 1306.32 1349.40 35.93 o 14 2 0 139.42 153.08 15.85 o 15 2 0 139.33 152.51 18.41 o 16 2 0 116.31 78.56 16.58 o 1 3 0 736.94 791.60 14.72 o 2 3 0 9644.99 9702.58 186.99 o 3 3 0 7445.98 7848.56 180.68 o 4 3 0 3013.80 2946.27 44.66 o 5 3 0 934.81 1069.44 16.16 o 6 3 0 10.76 10.71 3.29 o 7 3 0 507.78 549.43 11.35 o 8 3 0 2923.48 3131.07 40.07 o 9 3 0 3.54 1.03 5.41 o 10 3 0 18.05 17.47 7.59 o 11 3 0 5.87 0.77 8.41 o 12 3 0 340.18 345.78 29.02 o 13 3 0 97.99 113.22 13.08 o 14 3 0 27.59 34.94 12.60 o 15 3 0 54.38 60.84 14.84 o 16 3 0 150.43 164.13 17.80 o 0 4 0 13219.93 13842.76 238.47 o 1 4 0 13.96 22.97 2.20 o 2 4 0 19427.44 19650.27 376.59 o 3 4 0 5337.28 5499.83 92.86 o 4 4 0 16.69 24.70 2.89 o 5 4 0 170.60 181.73 11.13 o 6 4 0 1633.54 1662.56 24.18 o 7 4 0 81.44 84.18 6.20 o 8 4 0 14.59 12.53 4.84 o 9 4 0 202.14 207.96 8.76 o 10 4 0 23.95 26.97 7.17 o 11 4 0 127.63 118.06 11.74 o 12 4 0 1305.75 1304.97 34.04 o 13 4 0 1449.36 1431.74 39.32 o 14 4 0 71.12 70.62 13.46 o 15 4 0 132.35 129.03 16.05 o 16 4 0 6.74 -0.40 14.90 o 1 5 0 537.63 603.60 10.27 o 2 5 0 4946.12 4823.66 82.27 o 3 5 0 641.45 691.50 19.48 o 4 5 0 239.74 280.16 7.25 o 5 5 0 8608.77 8572.69 101.46 o 6 5 0 43.88 49.49 4.14 o 7 5 0 6187.79 6332.75 76.35 o 8 5 0 589.66 529.46 20.21 o 9 5 0 1664.59 1617.24 27.54 o 10 5 0 817.60 818.39 19.54 o 11 5 0 236.13 253.88 21.31 o 12 5 0 37.52 51.37 12.51 o 13 5 0 74.02 96.34 13.07 o 14 5 0 507.54 508.74 22.25 o 15 5 0 282.78 316.51 19.59 o 16 5 0 18.90 41.02 27.71 o 0 6 0 68744.61 71049.38 1175.09 o 1 6 0 12255.51 12288.60 167.66 o 2 6 0 44.63 71.91 4.42 o 3 6 0 414.94 392.22 9.47 o 4 6 0 810.02 616.13 15.93 o 5 6 0 10113.67 10701.14 134.43 o 6 6 0 121.19 133.56 5.34 o 7 6 0 384.73 397.60 9.57 o 8 6 0 5013.75 4971.30 77.59 o 9 6 0 4173.43 4131.90 66.33 o 10 6 0 16.14 18.03 8.11 o 11 6 0 17.33 30.03 9.71 o 12 6 0 1731.26 1867.31 46.18 o 13 6 0 1362.99 1340.00 42.74 o 14 6 0 724.40 790.18 32.66 o 15 6 0 168.75 143.19 19.45 o 1 7 0 10045.46 9919.66 125.49 o 2 7 0 38780.02 39041.43 573.05 o 3 7 0 456.86 301.26 8.12 o 4 7 0 1642.82 1789.08 25.81 o 5 7 0 2825.32 2890.64 46.75 o 6 7 0 3953.57 3597.15 73.39 o 7 7 0 12781.25 13493.32 169.53 o 8 7 0 108.97 109.43 7.28 o 9 7 0 84.72 81.85 8.64 o 10 7 0 3234.12 3237.17 60.52 o 11 7 0 1469.36 1424.36 32.75 o 12 7 0 932.90 939.75 29.44 o 13 7 0 34.88 34.86 13.71 o 14 7 0 2166.84 2138.02 61.09 o 15 7 0 373.44 391.96 24.53 o 0 8 0 9455.15 8937.45 151.21 o 1 8 0 15559.36 16256.18 178.50 o 2 8 0 2217.86 2344.25 32.76 o 3 8 0 462.82 408.30 8.99 o 4 8 0 5052.13 4972.19 83.48 o 5 8 0 65.36 114.96 7.37 o 6 8 0 268.26 324.33 10.31 o 7 8 0 1181.84 1107.80 31.58 o 8 8 0 14216.17 13798.70 204.44 o 9 8 0 125.08 124.09 8.78 o 10 8 0 1.91 5.41 7.83 o 11 8 0 882.97 858.50 29.01 o 12 8 0 866.82 874.67 27.65 o 13 8 0 285.29 301.14 17.72 o 14 8 0 48.60 69.98 31.25 o 15 8 0 159.31 133.30 24.84 o 1 9 0 253.54 258.05 5.80 o 2 9 0 150.34 225.41 6.17 o 3 9 0 598.18 740.68 13.57 o 4 9 0 8.22 23.49 5.02 o 5 9 0 206.20 204.92 8.69 o 6 9 0 72.57 107.04 6.44 o 7 9 0 53.73 79.21 12.82 o 8 9 0 97.09 109.69 15.18 o 9 9 0 414.75 402.28 19.09 o 10 9 0 16.43 18.90 11.45 o 11 9 0 576.85 534.82 23.72 o 12 9 0 8.81 -1.22 13.23 o 13 9 0 35.72 66.03 19.81 o 14 9 0 180.60 192.35 31.08 o 15 9 0 67.75 87.20 28.04 o 0 10 0 7511.34 8071.68 122.49 o 1 10 0 670.42 653.79 10.24 o 2 10 0 134.34 172.02 5.53 o 3 10 0 2138.76 2294.78 28.66 o 4 10 0 289.98 302.24 10.83 o 5 10 0 122.74 125.26 9.84 o 6 10 0 159.41 180.16 10.27 o 7 10 0 279.27 252.39 12.62 o 8 10 0 521.88 479.65 22.02 o 9 10 0 409.87 352.95 18.49 o 10 10 0 1662.18 1602.41 60.16 o 11 10 0 986.48 937.57 32.22 o 12 10 0 24.31 23.29 15.16 o 13 10 0 1.23 -3.71 26.54 o 14 10 0 566.97 576.14 35.41 o 15 10 0 35.21 35.53 26.88 o 1 11 0 109.67 81.71 3.98 o 2 11 0 4945.23 5024.13 58.46 o 3 11 0 15.85 30.16 4.38 o 4 11 0 25.31 24.33 4.71 o 5 11 0 59.25 65.96 7.55 o 6 11 0 3297.45 3044.12 110.49 o 7 11 0 317.34 285.61 23.26 o 8 11 0 4.33 -11.36 15.27 o 9 11 0 33.64 22.72 12.12 o 10 11 0 2108.40 2068.26 51.15 o 11 11 0 275.25 267.31 18.60 o 12 11 0 102.30 125.10 16.40 o 13 11 0 89.17 96.49 20.12 o 14 11 0 454.15 488.09 32.08 o 0 12 0 702.38 525.93 11.60 o 1 12 0 12849.61 13076.45 138.34 o 2 12 0 315.48 312.35 8.06 o 3 12 0 9868.11 10165.36 121.12 o 4 12 0 208.65 175.53 10.74 o 5 12 0 1320.98 1259.38 34.38 o 6 12 0 1253.44 1327.26 48.98 o 7 12 0 2970.71 2867.47 115.41 o 8 12 0 712.33 705.28 36.69 o 9 12 0 2204.49 2134.50 140.37 o 10 12 0 19.94 24.69 10.33 o 11 12 0 231.66 231.22 16.66 o 12 12 0 2537.97 2503.62 61.27 o 13 12 0 13.48 40.06 14.99 o 14 12 0 578.40 602.78 33.21 o 1 13 0 22380.88 23719.17 236.24 o 2 13 0 11700.46 11913.91 150.96 o 3 13 0 35.72 50.33 5.41 o 4 13 0 421.95 531.64 30.41 o 5 13 0 1903.79 1704.53 70.52 o 6 13 0 3468.18 3360.69 95.60 o 7 13 0 156.39 186.03 34.82 o 8 13 0 47.92 59.57 19.70 o 9 13 0 83.00 123.10 23.31 o 10 13 0 257.79 317.17 30.54 o 11 13 0 1753.18 1698.15 65.26 o 12 13 0 1.91 -3.34 22.36 o 13 13 0 217.10 293.01 33.42 o 14 13 0 714.99 750.89 73.22 o 0 14 0 6601.94 6963.65 98.00 o 1 14 0 2267.10 2284.32 44.25 o 2 14 0 166.85 182.90 8.17 o 3 14 0 774.98 763.30 15.64 o 4 14 0 43.65 101.11 17.45 o 5 14 0 1332.36 1328.90 48.67 o 6 14 0 810.96 754.82 37.25 o 7 14 0 539.79 522.61 32.50 o 8 14 0 6884.20 6795.94 177.35 o 9 14 0 251.80 246.62 28.15 o 10 14 0 103.22 113.96 24.05 o 11 14 0 21.11 28.64 21.86 o 12 14 0 853.75 909.47 106.26 o 13 14 0 1863.11 1816.37 70.70 o 1 15 0 69.52 89.96 6.31 o 2 15 0 538.83 548.22 13.42 o 3 15 0 29.41 67.67 11.65 o 4 15 0 1403.24 1346.26 73.47 o 5 15 0 175.17 197.30 24.71 o 6 15 0 2039.81 1997.58 66.60 o 7 15 0 95.73 119.94 28.12 o 8 15 0 1291.09 1108.43 61.20 o 9 15 0 502.28 555.41 37.20 o 10 15 0 1018.06 1004.81 50.54 o 11 15 0 119.01 104.34 28.79 o 12 15 0 4.89 -4.82 25.19 o 13 15 0 67.39 72.27 27.86 o 0 16 0 3667.98 3868.14 63.43 o 1 16 0 101.08 111.70 8.09 o 2 16 0 0.00 -5.40 7.45 o 3 16 0 3541.44 3508.59 76.87 o 4 16 0 245.08 232.27 23.24 o 5 16 0 42.14 40.18 18.04 o 6 16 0 169.44 198.53 24.36 o 7 16 0 32.11 73.16 22.42 o 8 16 0 179.50 175.63 27.36 o 9 16 0 76.65 62.14 41.56 o 10 16 0 43.96 23.26 23.25 o 11 16 0 289.44 254.27 33.34 o 12 16 0 189.81 180.81 33.29 o 13 16 0 9.71 -1.53 27.58 o 1 17 0 747.76 786.68 22.92 o 2 17 0 123.91 137.80 13.09 o 3 17 0 76.73 64.44 17.56 o 4 17 0 3.21 20.88 17.62 o 5 17 0 131.61 116.31 32.12 o 6 17 0 2651.18 2618.11 83.45 o 7 17 0 5.82 22.57 21.19 o 8 17 0 110.46 95.29 25.18 o 9 17 0 19.94 58.21 26.00 o 10 17 0 761.91 823.59 48.64 o 11 17 0 272.07 233.21 48.34 o 12 17 0 1.95 29.75 29.29 o 0 18 0 4466.70 4232.29 108.94 o 1 18 0 236.32 254.68 13.20 o 2 18 0 122.92 112.68 11.54 o 3 18 0 2764.21 2784.97 66.85 o 4 18 0 1658.60 1730.51 131.68 o 5 18 0 30.68 75.50 21.17 o 6 18 0 1374.28 1348.70 83.46 o 7 18 0 238.55 277.95 30.95 o 8 18 0 37.69 24.80 24.94 o 9 18 0 582.02 601.04 41.50 o 10 18 0 340.79 341.46 35.41 o 11 18 0 5.61 17.78 28.53 o 12 18 0 208.60 189.32 34.11 o 1 19 0 4407.02 4479.11 73.95 o 2 19 0 4697.42 4799.82 93.98 o 3 19 0 644.43 617.05 27.70 o 4 19 0 3.06 0.29 19.84 o 5 19 0 342.27 376.78 31.74 o 6 19 0 3715.12 3797.50 113.12 o 7 19 0 876.02 915.01 49.17 o 8 19 0 217.32 186.99 31.55 o 9 19 0 136.15 89.37 32.87 o 10 19 0 2947.47 3207.60 105.92 o 11 19 0 380.90 428.52 42.49 o 0 20 0 1703.00 1764.29 66.78 o 1 20 0 1466.59 1546.93 36.75 o 2 20 0 386.43 397.00 31.12 o 3 20 0 115.14 136.58 18.87 o 4 20 0 28.89 31.25 17.06 o 5 20 0 575.91 597.98 30.54 o 6 20 0 369.04 299.00 24.31 o 7 20 0 73.19 53.87 26.07 o 8 20 0 1746.77 1689.76 112.37 o 9 20 0 336.37 364.11 38.32 o 10 20 0 9.42 5.79 21.74 o 1 21 0 67.38 102.36 14.36 o 2 21 0 36.70 23.50 15.08 o 3 21 0 176.03 241.52 24.49 o 4 21 0 48.95 81.85 19.94 o 5 21 0 247.51 187.75 23.12 o 6 21 0 1070.48 1190.82 44.86 o 7 21 0 621.86 572.74 32.20 o 8 21 0 393.76 329.14 28.98 o 9 21 0 59.82 39.06 22.21 o 10 21 0 28.36 66.08 25.11 o 0 22 0 391.55 454.04 30.22 o 1 22 0 134.00 168.64 18.75 o 2 22 0 172.77 184.60 24.83 o 3 22 0 4.47 -2.47 16.77 o 4 22 0 29.37 46.15 19.75 o 5 22 0 375.57 399.15 36.91 o 6 22 0 46.19 36.35 20.88 o 7 22 0 1176.46 1219.30 47.96 o 8 22 0 0.86 23.93 22.59 o 9 22 0 217.35 237.98 29.94 o 1 23 0 611.06 599.27 34.55 o 2 23 0 241.43 206.79 32.91 o 3 23 0 46.65 48.40 18.68 o 4 23 0 3.12 11.16 19.50 o 5 23 0 62.29 43.52 20.29 o 6 23 0 98.84 81.23 28.24 o 7 23 0 44.76 44.41 24.00 o 8 23 0 20.66 23.17 23.67 o 0 24 0 468.75 535.29 46.35 o 1 24 0 216.53 152.00 26.37 o 2 24 0 263.83 272.77 30.22 o 3 24 0 61.39 86.80 26.46 o 4 24 0 1035.01 926.09 39.39 o 5 24 0 681.76 649.61 35.05 o 6 24 0 255.47 278.59 29.54 o 7 24 0 7.24 37.76 24.33 o 1 25 0 333.65 303.15 31.61 o 2 25 0 1323.73 1398.99 57.61 o 3 25 0 158.21 142.96 29.89 o 4 25 0 198.27 222.30 26.48 o 5 25 0 53.53 91.41 25.46 o 6 25 0 714.55 684.73 45.44 o 1 26 0 906.53 1026.47 50.39 o 2 26 0 111.67 131.88 28.10 o 3 26 0 181.27 219.66 32.75 o 4 26 0 886.94 1066.68 54.92 o -16 1 1 34.32 49.24 15.60 o -15 1 1 24.82 12.83 13.66 o -14 1 1 106.55 102.61 12.45 o -13 1 1 84.29 106.34 11.38 o -12 1 1 2941.15 2979.66 55.84 o -11 1 1 162.48 172.04 10.97 o -10 1 1 595.28 615.54 16.21 o -9 1 1 4492.36 4586.64 60.68 o -8 1 1 3059.80 3201.20 38.29 o -7 1 1 46.35 38.54 3.52 o -6 1 1 48.80 57.67 5.22 o -5 1 1 27397.60 28587.00 420.14 o -4 1 1 1392.95 1294.06 28.30 o -3 1 1 330.66 309.22 21.13 o -2 1 1 6742.27 7006.00 117.11 o -1 1 1 2046.07 2041.55 24.92 o 0 1 1 304.83 279.84 5.68 o 1 1 1 7176.50 7431.64 124.12 o 2 1 1 233.59 350.26 9.58 o 3 1 1 3653.79 3785.12 71.99 o 4 1 1 14.98 26.56 4.32 o 5 1 1 86.92 139.28 7.46 o 6 1 1 642.15 624.26 10.19 o 7 1 1 6.41 17.98 5.43 o 8 1 1 54.84 78.28 5.09 o 9 1 1 11.24 12.56 5.60 o 10 1 1 244.00 259.28 23.14 o 11 1 1 452.22 494.18 25.98 o 12 1 1 3.41 16.74 9.04 o 13 1 1 27.84 33.70 10.35 o 14 1 1 767.74 786.82 29.03 o 15 1 1 261.07 264.27 17.58 o -16 2 1 10.34 11.35 14.61 o -15 2 1 235.90 264.98 18.37 o -14 2 1 1930.29 2127.84 50.65 o -13 2 1 89.24 109.06 13.19 o -12 2 1 1111.51 1061.13 29.98 o -11 2 1 792.84 771.74 30.55 o -10 2 1 2922.74 2898.02 48.04 o -9 2 1 1782.89 1790.77 33.11 o -8 2 1 79.11 85.39 7.06 o -7 2 1 1942.61 1869.09 25.11 o -6 2 1 4641.55 4454.72 54.36 o -5 2 1 17409.13 17951.15 240.76 o -4 2 1 263.05 264.28 8.88 o -3 2 1 3764.72 3606.32 158.89 o -2 2 1 12122.59 11491.53 194.50 o -1 2 1 606.74 551.40 11.01 o 0 2 1 8680.77 8362.61 139.50 o 1 2 1 1050.73 1055.68 19.79 o 2 2 1 71.72 69.15 4.40 o 3 2 1 11673.74 11595.03 193.75 o 4 2 1 6981.41 6601.14 90.37 o 5 2 1 932.65 842.30 13.65 o 6 2 1 22269.27 23327.95 286.43 o 7 2 1 5156.51 4740.73 67.09 o 8 2 1 903.80 844.66 16.12 o 9 2 1 9.40 11.01 8.82 o 10 2 1 5254.70 4995.51 78.30 o 11 2 1 57.23 59.93 8.95 o 12 2 1 58.23 72.91 11.42 o 13 2 1 728.78 662.10 26.85 o 14 2 1 61.64 44.13 13.14 o 15 2 1 323.91 353.88 20.45 o -16 3 1 17.57 9.84 14.93 o -15 3 1 353.17 404.22 34.34 o -14 3 1 305.79 279.57 23.17 o -13 3 1 1260.03 1263.41 34.54 o -12 3 1 2356.42 2340.94 67.00 o -11 3 1 3029.30 2937.57 55.41 o -10 3 1 75.69 62.83 7.60 o -9 3 1 16.23 24.38 5.77 o -8 3 1 1180.60 1465.18 19.95 o -7 3 1 3002.30 3010.90 38.19 o -6 3 1 10014.95 10352.48 121.98 o -5 3 1 70.49 71.30 6.48 o -4 3 1 21264.12 21534.13 413.31 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