#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210229.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_2210229_Fobs loop_ _publ_author_name 'Battle, Andrew R.' 'Martin, Lisandra L.' _publ_section_title ; 1-Undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.0^4,10^]decane iodide ; _journal_coeditor_code FL2047 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4089 _journal_page_last o4091 _journal_volume 62 _journal_year 2006 _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 109.168 _cell_angle_gamma 90.000 _cell_length_a 20.3362 _cell_length_b 7.0062 _cell_length_c 14.7478 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7517 _[local]_cod_data_source_file fl2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sadab1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.68 _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 4 0 0 9563.16 9491.16 231.88 o 5 0 0 17487.78 17052.94 274.06 o 6 0 0 31172.46 30874.93 497.08 o 7 0 0 415.12 418.46 23.57 o 8 0 0 43551.65 44733.34 706.15 o 9 0 0 39161.79 41563.14 946.79 o 10 0 0 195.75 251.85 15.61 o 11 0 0 17309.64 18377.10 347.44 o 12 0 0 11584.52 12037.92 215.66 o 13 0 0 395.37 443.70 28.76 o 14 0 0 7906.73 8254.10 143.05 o 15 0 0 5171.74 5329.58 191.96 o 16 0 0 6.74 3.25 45.39 o 17 0 0 2929.67 3128.80 112.04 o 18 0 0 864.98 1036.26 83.13 o 19 0 0 951.12 1210.29 108.25 o 20 0 0 2619.88 2914.12 116.15 o 21 0 0 461.14 402.59 74.34 o 22 0 0 1060.70 935.03 83.07 o 23 0 0 2295.05 2543.11 129.21 o 24 0 0 816.57 1026.53 133.47 o 25 0 0 84.01 182.38 136.56 o 2 1 0 2141.04 1777.99 100.03 o 3 1 0 1101.56 1232.63 17.85 o 4 1 0 26695.45 26714.33 281.52 o 5 1 0 25631.49 25279.30 246.48 o 6 1 0 76.61 87.56 9.74 o 7 1 0 15868.18 16101.42 190.64 o 8 1 0 3783.23 3735.91 48.87 o 9 1 0 2242.23 2114.40 33.99 o 10 1 0 2707.30 2502.73 49.53 o 11 1 0 11113.48 11089.86 137.79 o 12 1 0 6326.34 5856.62 83.42 o 13 1 0 8529.42 8306.92 112.00 o 14 1 0 403.12 405.68 24.16 o 15 1 0 3762.85 3617.49 86.53 o 16 1 0 5173.57 5115.30 97.47 o 17 1 0 8.76 14.00 21.10 o 18 1 0 4441.17 4322.81 92.11 o 19 1 0 3883.89 3883.57 117.28 o 20 1 0 3.63 52.28 38.55 o 21 1 0 2412.17 2466.74 81.96 o 22 1 0 747.91 797.74 48.47 o 23 1 0 170.32 79.19 48.89 o 24 1 0 1096.00 1195.41 61.17 o 25 1 0 129.88 106.78 70.02 o 0 2 0 63021.75 63610.61 831.97 o 1 2 0 581.14 669.54 13.57 o 2 2 0 5497.20 5580.39 58.63 o 3 2 0 10755.05 10758.06 104.54 o 4 2 0 1163.55 1117.95 17.39 o 5 2 0 4249.39 4142.97 46.81 o 6 2 0 4697.40 4604.13 49.37 o 7 2 0 927.91 975.16 18.50 o 8 2 0 10763.42 10828.81 111.67 o 9 2 0 3855.18 3825.25 46.91 o 10 2 0 3356.62 3626.72 45.05 o 11 2 0 3676.57 3798.08 53.03 o 12 2 0 3886.08 3896.97 52.74 o 13 2 0 679.77 654.49 23.66 o 14 2 0 2311.98 2385.18 50.73 o 15 2 0 275.50 274.63 24.93 o 16 2 0 856.81 818.17 39.84 o 17 2 0 2185.95 2078.67 62.15 o 18 2 0 269.50 272.95 31.54 o 19 2 0 576.76 683.11 45.92 o 20 2 0 604.82 620.64 43.93 o 21 2 0 121.77 89.08 43.17 o 22 2 0 532.71 522.33 61.94 o 23 2 0 639.60 767.00 63.87 o 24 2 0 118.44 -55.07 55.37 o 1 3 0 670.08 637.56 14.73 o 2 3 0 32.89 22.71 9.36 o 3 3 0 45.57 47.85 9.02 o 4 3 0 704.50 689.18 16.34 o 5 3 0 893.96 824.71 18.50 o 6 3 0 65.20 57.35 9.39 o 7 3 0 2564.67 2716.81 36.99 o 8 3 0 2760.15 2874.33 39.70 o 9 3 0 408.76 470.16 18.80 o 10 3 0 101.00 112.77 14.67 o 11 3 0 376.31 373.70 16.01 o 12 3 0 865.60 855.57 25.06 o 13 3 0 1031.17 991.58 45.40 o 14 3 0 5.60 68.07 23.97 o 15 3 0 654.32 630.45 32.92 o 16 3 0 1025.17 1024.11 40.35 o 17 3 0 239.58 220.87 35.31 o 18 3 0 80.77 36.93 54.99 o 19 3 0 497.86 503.84 52.53 o 20 3 0 7.06 -30.77 47.02 o 21 3 0 1501.08 1443.57 73.60 o 22 3 0 22.28 -7.80 49.14 o 23 3 0 9.76 -15.03 55.22 o 24 3 0 144.58 65.05 169.09 o 0 4 0 1012.75 1036.05 37.93 o 1 4 0 498.51 496.93 19.00 o 2 4 0 345.21 334.98 16.34 o 3 4 0 589.59 571.68 19.28 o 4 4 0 205.03 198.40 21.10 o 5 4 0 45.00 34.98 12.62 o 6 4 0 435.12 453.46 17.03 o 7 4 0 158.16 143.00 14.59 o 8 4 0 106.69 146.19 32.74 o 9 4 0 656.35 610.68 20.70 o 10 4 0 586.40 590.84 23.20 o 11 4 0 2749.20 2814.36 63.39 o 12 4 0 53.54 -9.03 21.16 o 13 4 0 97.08 96.83 24.83 o 14 4 0 172.37 175.46 25.85 o 15 4 0 477.18 513.69 25.75 o 16 4 0 14.76 -7.16 27.28 o 17 4 0 136.36 133.57 33.31 o 18 4 0 53.13 54.12 42.66 o 19 4 0 35.15 -39.89 49.18 o 20 4 0 608.41 584.97 57.18 o 21 4 0 6.05 -36.45 56.22 o 22 4 0 18.23 -42.70 48.96 o 23 4 0 302.86 234.76 157.41 o 1 5 0 1852.15 1787.39 29.03 o 2 5 0 3092.71 3126.70 48.84 o 3 5 0 10.29 -13.92 13.92 o 4 5 0 2574.67 2456.64 40.08 o 5 5 0 650.41 604.50 23.64 o 6 5 0 1400.59 1352.15 31.81 o 7 5 0 3589.94 3668.02 66.60 o 8 5 0 562.72 594.37 26.32 o 9 5 0 445.65 448.10 28.81 o 10 5 0 741.98 719.78 40.15 o 11 5 0 141.94 128.76 28.84 o 12 5 0 1112.05 1101.75 50.07 o 13 5 0 767.84 832.22 102.82 o 14 5 0 1.58 -8.32 38.35 o 15 5 0 977.58 880.65 55.47 o 16 5 0 1048.14 1035.48 60.90 o 17 5 0 5.11 6.69 34.61 o 18 5 0 487.69 535.07 81.37 o 19 5 0 94.49 24.43 47.23 o 20 5 0 312.03 442.87 73.93 o 21 5 0 6.33 71.52 112.89 o 0 6 0 4431.22 4445.88 123.97 o 1 6 0 217.92 234.02 31.23 o 2 6 0 3770.81 3740.09 70.93 o 3 6 0 5955.02 6005.25 106.55 o 4 6 0 431.40 519.35 34.33 o 5 6 0 3187.35 3303.01 66.93 o 6 6 0 5555.52 5763.03 97.81 o 7 6 0 174.90 138.94 27.77 o 8 6 0 2955.13 3234.25 67.84 o 9 6 0 2186.30 2300.28 60.32 o 10 6 0 10.85 22.36 34.57 o 11 6 0 6819.86 6954.31 138.02 o 12 6 0 916.32 902.77 55.37 o 13 6 0 58.23 118.15 43.91 o 14 6 0 2383.51 2566.75 97.06 o 15 6 0 1004.74 976.10 54.01 o 16 6 0 723.26 720.71 56.86 o 17 6 0 3076.95 3147.88 104.41 o 18 6 0 440.17 502.52 70.61 o 19 6 0 547.49 590.35 67.38 o 1 7 0 5177.95 4992.17 107.70 o 2 7 0 4506.37 4518.19 100.46 o 3 7 0 118.27 186.91 41.75 o 4 7 0 5414.87 5461.19 110.65 o 5 7 0 2548.01 2411.21 70.56 o 6 7 0 752.74 819.77 43.67 o 7 7 0 4457.51 4441.11 96.50 o 8 7 0 1313.39 1184.23 51.27 o 9 7 0 547.88 561.57 44.97 o 10 7 0 4934.87 4867.86 180.23 o 11 7 0 545.64 507.91 62.35 o 12 7 0 1677.27 1706.77 74.38 o 13 7 0 2296.91 2289.30 89.41 o 14 7 0 144.54 176.16 63.22 o 15 7 0 1283.08 1258.25 65.26 o 16 7 0 1876.07 1834.47 87.43 o 0 8 0 2657.69 2676.10 185.81 o 1 8 0 1767.50 1757.72 66.02 o 2 8 0 1735.27 1772.48 67.19 o 3 8 0 3761.64 3837.95 133.87 o 4 8 0 266.89 351.96 55.42 o 5 8 0 2329.16 2326.87 74.99 o 6 8 0 4377.13 4464.74 115.74 o 7 8 0 250.12 323.92 62.62 o 8 8 0 2411.13 2265.31 78.81 o 9 8 0 2217.37 2127.68 79.87 o 10 8 0 83.35 142.52 48.31 o 11 8 0 1371.77 1392.02 75.47 o 12 8 0 741.74 886.36 62.49 o 13 8 0 9.04 -82.88 100.26 o 1 9 0 1516.93 1332.53 75.70 o 2 9 0 1671.08 1517.48 142.87 o 3 9 0 19.53 -52.96 52.96 o 4 9 0 1426.25 1283.32 100.82 o 5 9 0 697.26 667.05 58.42 o 6 9 0 129.85 -9.44 66.17 o -25 1 1 66.21 -45.25 45.25 o -24 1 1 36.98 35.80 51.13 o -23 1 1 378.37 371.33 64.84 o -22 1 1 0.71 0.88 58.20 o -21 1 1 275.08 275.27 57.28 o -20 1 1 675.19 599.85 47.40 o -19 1 1 276.84 132.79 48.52 o -18 1 1 76.30 63.80 36.49 o -17 1 1 648.77 639.17 36.26 o -16 1 1 33.90 39.20 26.60 o -15 1 1 1443.57 1481.63 36.56 o -14 1 1 2084.54 2209.80 50.29 o -13 1 1 204.46 233.94 17.20 o -12 1 1 1584.33 1474.99 29.91 o -11 1 1 382.34 336.61 19.31 o -10 1 1 180.57 183.62 12.00 o -9 1 1 1219.32 1151.17 27.19 o -8 1 1 278.82 231.01 14.24 o -7 1 1 1896.40 1937.10 28.65 o -6 1 1 10123.94 10088.71 104.16 o -5 1 1 8309.56 8272.77 84.39 o -4 1 1 8.98 4.83 5.41 o -3 1 1 3301.35 3532.87 49.23 o -2 1 1 6054.60 4309.60 94.23 o 2 1 1 3647.53 3678.15 94.92 o 3 1 1 4289.11 4338.93 46.44 o 4 1 1 195.07 202.12 15.09 o 5 1 1 1805.65 1824.33 25.13 o 6 1 1 1666.97 1695.19 24.59 o 7 1 1 1116.60 1179.49 19.70 o 8 1 1 9024.50 9422.91 121.64 o 9 1 1 46.96 31.57 11.54 o 10 1 1 321.52 340.62 16.85 o 11 1 1 1993.57 1954.52 38.07 o 12 1 1 472.44 479.64 21.04 o 13 1 1 747.10 712.43 25.21 o 14 1 1 2000.41 1953.04 37.91 o 15 1 1 393.68 393.73 26.26 o 16 1 1 433.21 417.61 35.05 o 17 1 1 1635.84 1583.91 43.83 o 18 1 1 216.38 174.45 59.44 o 19 1 1 624.46 497.85 45.50 o 20 1 1 199.30 150.56 48.34 o 21 1 1 22.63 64.55 35.15 o 22 1 1 464.24 487.67 48.49 o 23 1 1 574.36 645.99 62.32 o 24 1 1 6.34 -54.68 54.68 o -25 2 1 407.69 440.56 106.71 o -24 2 1 773.78 863.24 60.40 o -23 2 1 172.65 93.68 78.24 o -22 2 1 746.51 658.56 51.17 o -21 2 1 1231.40 1240.15 84.24 o -20 2 1 25.02 2.66 38.24 o -19 2 1 2276.42 2224.88 70.24 o -18 2 1 2499.34 2365.90 69.97 o -17 2 1 1.59 -16.62 26.53 o -16 2 1 3295.33 3229.02 78.29 o -15 2 1 2354.60 2259.19 55.67 o -14 2 1 561.63 538.98 22.67 o -13 2 1 416.35 404.74 19.25 o -12 2 1 2017.36 2008.14 34.27 o -11 2 1 4917.18 5068.41 60.68 o -10 2 1 14899.32 15173.26 159.04 o -9 2 1 2260.89 2299.32 30.53 o -8 2 1 4684.34 4680.91 51.81 o -7 2 1 12822.90 12935.12 140.54 o -6 2 1 1864.52 1933.41 25.83 o -5 2 1 4804.92 4512.51 50.10 o -4 2 1 7260.02 6879.63 69.97 o -3 2 1 1003.82 1101.31 18.34 o -2 2 1 2941.29 2875.50 38.39 o -1 2 1 38168.39 38340.89 362.81 o 0 2 1 3805.70 3808.37 43.99 o 1 2 1 30416.78 30789.65 309.42 o 2 2 1 7728.55 7951.33 82.47 o 3 2 1 4807.50 4918.28 55.80 o 4 2 1 24344.04 24661.60 240.07 o 5 2 1 12237.88 12374.01 116.42 o 6 2 1 243.72 201.11 9.82 o 7 2 1 9366.91 9358.06 101.42 o 8 2 1 3006.98 3146.97 37.30 o 9 2 1 4331.28 4375.56 70.13 o 10 2 1 9398.19 9546.36 109.64 o 11 2 1 192.77 188.33 10.53 o 12 2 1 7837.49 7877.27 86.84 o 13 2 1 8924.42 8803.05 110.44 o 14 2 1 524.63 495.00 29.30 o 15 2 1 1927.15 1867.98 56.32 o 16 2 1 2688.29 2471.64 85.02 o 17 2 1 53.01 41.75 26.78 o 18 2 1 1104.35 1132.28 46.87 o 19 2 1 1788.58 1832.93 60.45 o 20 2 1 182.27 261.22 47.01 o 21 2 1 804.86 817.27 90.00 o 22 2 1 804.12 741.14 70.43 o 23 2 1 119.33 172.20 49.02 o 24 2 1 852.90 818.32 88.68 o -24 3 1 3.40 -12.07 44.92 o -23 3 1 1967.18 2195.83 92.74 o -22 3 1 380.73 368.49 58.81 o -21 3 1 563.95 509.79 59.35 o -20 3 1 2232.19 2235.54 91.83 o -19 3 1 294.64 253.57 36.59 o -18 3 1 1659.09 1633.16 52.26 o -17 3 1 4601.52 4661.78 107.70 o -16 3 1 349.84 285.43 27.64 o -15 3 1 4401.81 4570.14 96.04 o -14 3 1 5558.43 5738.30 94.62 o -13 3 1 106.09 113.45 14.27 o -12 3 1 10385.24 10661.83 113.48 o -11 3 1 4885.59 4971.49 63.27 o -10 3 1 780.56 777.33 21.64 o -9 3 1 10705.83 10575.48 110.83 o -8 3 1 5579.21 5258.31 63.56 o -7 3 1 1997.56 2097.66 31.19 o -6 3 1 17233.40 17266.78 158.98 o -5 3 1 5170.63 5243.94 55.30 o -4 3 1 9495.65 9643.37 96.27 o -3 3 1 32814.91 33494.85 360.66 o -2 3 1 271.09 210.14 11.01 o -1 3 1 3501.97 3404.51 40.03 o 0 3 1 14471.21 14330.30 145.86 o 1 3 1 504.98 468.39 15.36 o 2 3 1 12572.68 12498.47 133.56 o 3 3 1 14635.49 14531.83 144.24 o 4 3 1 1.03 20.60 9.42 o 5 3 1 14894.92 14790.22 154.38 o 6 3 1 13387.13 13366.49 145.70 o 7 3 1 124.26 102.08 13.59 o 8 3 1 14089.71 14307.41 151.10 o 9 3 1 2410.89 2470.46 38.56 o 10 3 1 11.49 10.83 10.77 o 11 3 1 10193.39 10420.84 117.48 o 12 3 1 3895.71 3947.80 65.16 o 13 3 1 1296.55 1321.24 37.47 o 14 3 1 6323.13 6513.12 111.32 o 15 3 1 1402.91 1384.50 46.59 o 16 3 1 1226.11 1220.57 42.04 o 17 3 1 4724.81 4544.93 96.35 o 18 3 1 886.90 744.41 49.44 o 19 3 1 2360.10 2036.96 100.20 o 20 3 1 1782.89 1715.34 78.55 o 21 3 1 181.13 161.48 55.38 o 22 3 1 1157.38 1273.13 70.34 o 23 3 1 1441.39 1378.56 72.17 o -23 4 1 4.79 109.40 65.81 o -22 4 1 2252.91 2348.78 102.28 o -21 4 1 1727.13 1828.24 190.10 o -20 4 1 0.20 29.19 43.06 o -19 4 1 2235.98 2208.05 79.99 o -18 4 1 2149.34 2260.79 82.05 o -17 4 1 248.58 267.04 34.01 o -16 4 1 5489.49 5461.13 141.71 o -15 4 1 2487.75 2507.07 54.96 o -14 4 1 2422.86 2514.17 61.11 o -13 4 1 8157.43 7960.64 134.79 o -12 4 1 6280.62 6388.93 107.06 o -11 4 1 780.28 792.27 27.38 o -10 4 1 10057.32 10278.57 114.02 o -9 4 1 2286.54 2287.41 36.36 o -8 4 1 5334.75 5295.31 61.41 o -7 4 1 16666.26 17063.11 161.53 o -6 4 1 2475.57 2545.55 36.21 o -5 4 1 8144.74 8291.53 97.83 o -4 4 1 18222.39 18713.32 200.73 o -3 4 1 804.37 726.14 20.19 o -2 4 1 4418.98 3986.68 50.74 o -1 4 1 23853.80 24998.13 238.10 o 0 4 1 243.21 203.69 14.90 o 1 4 1 18475.80 18543.35 192.23 o 2 4 1 14111.59 14461.19 142.30 o 3 4 1 5.93 21.40 12.57 o 4 4 1 7978.31 7754.50 88.49 o 5 4 1 4083.49 4005.26 48.68 o 6 4 1 1870.93 1918.25 30.99 o 7 4 1 13354.03 13584.92 152.33 o 8 4 1 3680.90 3631.02 53.69 o 9 4 1 4748.13 4787.76 64.03 o 10 4 1 7671.43 7586.32 142.15 o 11 4 1 1347.86 1299.94 44.26 o 12 4 1 2080.25 2219.42 62.28 o 13 4 1 3065.62 3135.36 74.46 o 14 4 1 8.49 -29.57 29.57 o 15 4 1 3003.19 2993.90 69.39 o 16 4 1 2452.20 2517.81 69.30 o 17 4 1 97.51 77.31 39.16 o 18 4 1 2388.81 2394.15 82.91 o 19 4 1 751.06 628.75 58.40 o 20 4 1 159.78 138.96 48.66 o 21 4 1 926.73 1010.93 79.23 o 22 4 1 559.22 676.65 75.26 o -21 5 1 275.03 232.54 61.36 o -20 5 1 1917.91 2051.00 98.97 o -19 5 1 232.37 286.69 55.18 o -18 5 1 930.01 1055.41 65.38 o -17 5 1 2517.42 2633.52 85.74 o -16 5 1 262.37 228.72 32.11 o -15 5 1 1599.41 1635.50 58.44 o -14 5 1 2329.95 2420.90 69.67 o -13 5 1 76.93 92.80 34.71 o -12 5 1 5618.93 5488.88 104.62 o -11 5 1 4643.86 4621.91 87.17 o -10 5 1 153.37 146.87 24.27 o -9 5 1 5938.58 5818.77 96.05 o -8 5 1 4156.52 4094.55 74.76 o -7 5 1 257.60 298.38 23.76 o -6 5 1 5752.07 5848.79 76.76 o -5 5 1 1946.05 2018.49 41.73 o -4 5 1 2746.00 2720.77 42.51 o -3 5 1 11975.75 12295.59 135.69 o -2 5 1 1070.41 1003.30 25.10 o -1 5 1 1207.47 1125.30 25.50 o 0 5 1 8797.45 8999.06 100.88 o 1 5 1 1044.62 1059.48 25.28 o 2 5 1 4039.74 4052.76 52.50 o 3 5 1 6721.71 6736.46 77.11 o 4 5 1 116.68 140.25 15.49 o 5 5 1 5241.31 5081.00 63.32 o 6 5 1 5665.74 5692.20 139.17 o 7 5 1 18.41 -17.85 17.85 o 8 5 1 2197.59 2225.13 60.23 o 9 5 1 3287.15 3377.40 80.84 o 10 5 1 10.58 17.41 28.06 o 11 5 1 5012.75 5177.43 106.28 o 12 5 1 2186.74 2220.25 84.39 o 13 5 1 317.12 313.91 35.38 o 14 5 1 2810.10 2900.86 80.35 o 15 5 1 886.01 904.60 55.99 o 16 5 1 262.41 352.29 71.08 o 17 5 1 1382.79 1401.60 71.39 o 18 5 1 708.19 786.72 113.26 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