#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223537.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_2223537_Fobs loop_ _publ_author_name 'Rousselin, Yoann' 'Denat, Franck' 'Lebeau, Benedicte' 'Walcarius, Alain' _publ_section_title ; 1,8-Bis[3-(triethoxysilyl)propyl]-1,8-diazoniatricyclo[9.3.1.1^4,8^]hexadecane diiodide ; _journal_coeditor_code RK2168 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2531 _journal_volume 65 _journal_year 2009 _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 101.808 _cell_angle_gamma 90.000 _cell_length_a 15.0484 _cell_length_b 8.4229 _cell_length_c 16.5921 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file rk2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06yr873 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.32 _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 3 0 0 3160.35 3425.60 49.59 o 5 0 0 4852.42 5261.70 91.13 o 6 0 0 22426.66 25092.91 502.58 o 7 0 0 13293.75 13825.69 250.62 o 8 0 0 5412.31 6230.68 131.34 o 9 0 0 20244.89 22188.66 493.20 o 10 0 0 122.81 186.29 8.04 o 11 0 0 373.06 324.33 14.74 o 12 0 0 3553.95 3972.41 136.70 o 13 0 0 10865.67 12378.26 379.28 o 14 0 0 396.55 439.59 30.83 o 15 0 0 3490.44 3944.26 186.29 o 16 0 0 1423.09 1580.12 127.32 o 17 0 0 442.07 556.19 77.73 o 18 0 0 6.54 33.51 68.35 o 19 0 0 668.84 636.60 108.56 o 2 1 0 21962.37 21589.57 700.26 o 3 1 0 1837.97 1987.82 24.58 o 4 1 0 16101.58 16320.34 191.76 o 5 1 0 5767.61 5957.24 71.54 o 6 1 0 187.45 254.29 6.11 o 7 1 0 295.40 297.04 10.05 o 8 1 0 2637.74 2838.54 38.30 o 9 1 0 3136.54 3334.96 46.91 o 10 1 0 2121.78 2301.82 52.27 o 11 1 0 4987.45 5367.29 92.08 o 12 1 0 42.22 43.05 14.07 o 13 1 0 537.95 620.33 30.28 o 14 1 0 384.87 406.39 28.38 o 15 1 0 750.39 904.07 43.05 o 16 1 0 40.94 76.36 72.37 o 17 1 0 1210.62 1490.73 94.64 o 18 1 0 122.59 147.53 153.46 o 19 1 0 126.86 69.82 54.95 o 0 2 0 48923.86 49282.97 4604.32 o 1 2 0 404.85 407.05 5.68 o 2 2 0 4212.35 4204.30 129.33 o 3 2 0 12651.02 12683.18 340.42 o 4 2 0 30292.23 30238.38 415.38 o 5 2 0 1891.72 1885.05 60.98 o 6 2 0 394.54 365.50 6.90 o 7 2 0 432.23 381.40 8.37 o 8 2 0 10.24 25.02 9.38 o 9 2 0 4141.19 4014.43 49.79 o 10 2 0 39.05 53.20 18.76 o 11 2 0 111.65 120.02 18.76 o 12 2 0 1209.77 1211.83 60.31 o 13 2 0 1527.27 1573.48 46.73 o 14 2 0 8.69 15.84 17.42 o 15 2 0 72.72 77.15 21.55 o 16 2 0 340.73 369.98 94.49 o 17 2 0 109.87 50.97 37.74 o 18 2 0 69.90 21.54 49.34 o 1 3 0 8266.66 8092.75 115.93 o 2 3 0 23352.19 22790.91 1023.26 o 3 3 0 827.09 877.79 22.78 o 4 3 0 20363.83 19999.57 688.20 o 5 3 0 18467.56 18645.38 803.46 o 6 3 0 214.91 211.09 17.42 o 7 3 0 3741.08 3860.01 133.35 o 8 3 0 9481.90 9581.30 198.35 o 9 3 0 4197.45 4198.42 61.22 o 10 3 0 3811.77 4123.95 65.88 o 11 3 0 8919.13 9287.64 139.38 o 12 3 0 39.02 27.21 10.15 o 13 3 0 1571.05 1693.43 44.83 o 14 3 0 2085.14 2118.16 62.46 o 15 3 0 1023.50 1113.65 43.88 o 16 3 0 438.15 389.82 50.52 o 17 3 0 2322.50 2297.30 271.39 o 18 3 0 215.34 203.94 51.84 o 0 4 0 17716.82 17964.88 556.86 o 1 4 0 605.09 593.54 29.48 o 2 4 0 5264.03 5338.47 69.53 o 3 4 0 4440.72 4406.80 245.93 o 4 4 0 2648.44 2693.52 201.03 o 5 4 0 152.94 159.49 20.77 o 6 4 0 6701.96 6584.96 129.33 o 7 4 0 3667.00 3560.15 179.59 o 8 4 0 2444.49 2355.08 71.70 o 9 4 0 3034.11 3012.21 43.42 o 10 4 0 681.90 727.76 58.30 o 11 4 0 59.01 45.12 15.41 o 12 4 0 864.35 813.77 78.40 o 13 4 0 2090.52 2081.95 47.06 o 14 4 0 1.25 14.85 26.13 o 15 4 0 1259.09 1296.94 54.34 o 16 4 0 117.18 72.35 34.58 o 17 4 0 14.15 -27.23 56.29 o 1 5 0 617.86 606.39 22.11 o 2 5 0 5.75 18.09 5.69 o 3 5 0 196.96 173.58 22.11 o 4 5 0 228.39 245.87 26.80 o 5 5 0 898.95 974.97 19.43 o 6 5 0 136.21 116.32 10.05 o 7 5 0 887.75 936.28 18.62 o 8 5 0 1627.35 1556.26 32.17 o 9 5 0 78.43 118.25 11.99 o 10 5 0 63.64 86.33 12.06 o 11 5 0 10.65 1.06 25.46 o 12 5 0 49.33 12.15 25.46 o 13 5 0 53.56 67.73 47.58 o 14 5 0 275.35 338.00 28.01 o 15 5 0 59.01 57.36 39.54 o 16 5 0 641.02 612.67 52.59 o 0 6 0 13008.11 12821.30 512.63 o 1 6 0 1107.30 1071.22 42.89 o 2 6 0 2959.64 3145.22 117.27 o 3 6 0 8474.49 8410.89 208.40 o 4 6 0 5264.82 5426.99 130.67 o 5 6 0 1287.42 1258.99 24.92 o 6 6 0 6739.02 6909.26 203.71 o 7 6 0 2106.62 1996.14 41.55 o 8 6 0 248.76 243.45 20.77 o 9 6 0 3064.85 3308.89 81.75 o 10 6 0 1149.99 1245.20 29.13 o 11 6 0 174.88 162.93 18.09 o 12 6 0 2180.61 2118.10 61.68 o 13 6 0 1379.23 1318.51 45.12 o 14 6 0 3.95 22.09 25.53 o 15 6 0 514.87 401.00 56.01 o 1 7 0 2403.67 2371.69 47.57 o 2 7 0 5008.13 5089.06 175.57 o 3 7 0 94.22 130.62 15.07 o 4 7 0 2890.21 3080.31 54.79 o 5 7 0 2714.55 2691.20 111.24 o 6 7 0 90.45 137.26 16.66 o 7 7 0 1141.63 1152.15 31.50 o 8 7 0 1927.01 2081.02 83.76 o 9 7 0 532.08 552.12 21.54 o 10 7 0 579.96 536.85 100.52 o 11 7 0 1729.25 1657.71 50.58 o 12 7 0 89.29 59.21 28.14 o 13 7 0 102.43 39.76 28.81 o 14 7 0 327.99 222.47 71.80 o 0 8 0 1101.67 1162.92 59.85 o 1 8 0 351.32 404.81 27.39 o 2 8 0 64.96 118.29 44.90 o 3 8 0 9.65 44.51 17.93 o 4 8 0 31.18 87.97 18.95 o 5 8 0 326.84 463.12 43.56 o 6 8 0 30.13 104.51 73.04 o 7 8 0 132.57 169.24 30.83 o 8 8 0 8.27 28.07 25.46 o 9 8 0 45.37 77.32 39.54 o 10 8 0 9.93 27.41 20.93 o 11 8 0 60.51 73.80 26.88 o 12 8 0 0.44 8.63 25.68 o 13 8 0 129.99 146.73 48.92 o 1 9 0 1393.01 1480.28 75.05 o 2 9 0 1617.06 1658.99 69.02 o 3 9 0 0.39 15.62 21.25 o 4 9 0 1316.32 1303.00 56.01 o 5 9 0 1526.07 1567.18 58.58 o 6 9 0 100.39 75.45 27.57 o 7 9 0 791.90 754.31 52.36 o 8 9 0 1313.37 1279.70 135.36 o 9 9 0 124.08 174.51 28.40 o 10 9 0 363.70 291.77 62.99 o 0 10 0 1249.22 1362.13 156.81 o 1 10 0 324.08 384.25 74.38 o 2 10 0 155.49 147.44 32.68 o 3 10 0 549.10 587.55 87.78 o 4 10 0 140.96 161.05 36.50 o 5 10 0 262.60 238.07 81.75 o 6 10 0 1837.67 1840.05 253.97 o 7 10 0 969.87 990.90 80.51 o -19 1 1 1.66 14.66 42.37 o -18 1 1 1151.66 1405.78 107.39 o -17 1 1 1639.00 2016.64 113.92 o -16 1 1 2.26 6.44 26.08 o -15 1 1 1560.27 1633.48 59.34 o -14 1 1 873.41 1136.98 39.67 o -13 1 1 242.79 223.78 24.30 o -12 1 1 1283.72 1567.18 45.57 o -11 1 1 3835.60 3892.22 56.77 o -10 1 1 50.09 71.13 7.37 o -9 1 1 16999.95 18624.81 392.68 o -8 1 1 6877.41 7445.56 91.87 o -7 1 1 858.54 965.06 16.08 o -6 1 1 8348.56 8684.45 153.46 o -5 1 1 21458.93 22504.32 241.26 o -4 1 1 4027.65 4136.25 44.27 o -3 1 1 11786.66 11867.90 385.98 o -2 1 1 35306.29 34485.86 584.93 o -1 1 1 4.59 11.75 2.01 o 1 1 1 392.20 348.55 21.44 o 2 1 1 1844.40 1897.00 26.33 o 3 1 1 10869.46 11225.19 370.57 o 4 1 1 15383.37 15100.33 206.00 o 5 1 1 5.83 16.08 2.23 o 6 1 1 4604.69 4602.28 105.88 o 7 1 1 6626.44 6617.41 107.03 o 8 1 1 587.76 564.91 11.37 o 9 1 1 31.44 44.47 7.37 o 10 1 1 4113.38 4020.06 105.21 o 11 1 1 2775.94 3027.82 64.25 o 12 1 1 1785.90 1895.77 71.70 o 13 1 1 1849.36 2221.32 64.42 o 14 1 1 399.61 416.50 23.45 o 15 1 1 0.72 -36.20 36.20 o 16 1 1 597.96 701.05 55.06 o 17 1 1 525.03 703.52 66.40 o 18 1 1 1.21 24.08 79.07 o -18 2 1 161.38 228.33 48.22 o -17 2 1 957.05 899.41 103.87 o -16 2 1 438.21 413.03 92.48 o -15 2 1 37.26 28.56 18.03 o -14 2 1 1357.21 1292.30 87.78 o -13 2 1 5376.58 6000.72 133.63 o -12 2 1 17.18 24.00 9.38 o -11 2 1 7694.69 7843.25 227.17 o -10 2 1 3696.69 3679.02 97.84 o -9 2 1 833.46 811.47 20.77 o -8 2 1 772.11 795.76 39.54 o -7 2 1 19073.95 18658.00 256.63 o -6 2 1 4142.70 3926.98 49.80 o -5 2 1 7304.55 7057.23 87.27 o -4 2 1 12001.22 11524.73 163.51 o -3 2 1 1456.34 1540.27 19.41 o -2 2 1 9718.06 10212.89 119.41 o -1 2 1 31897.38 31347.02 478.74 o 0 2 1 35456.45 35960.10 562.27 o 1 2 1 514.79 491.05 16.08 o 2 2 1 43317.71 41977.16 2878.12 o 3 2 1 9259.93 9215.97 432.22 o 4 2 1 3.29 16.74 12.73 o 5 2 1 5126.82 4766.89 79.07 o 6 2 1 13786.46 13803.20 648.00 o 7 2 1 204.66 207.20 12.06 o 8 2 1 10035.35 10692.45 153.04 o 9 2 1 5256.73 4821.16 74.39 o 10 2 1 759.04 727.12 41.55 o 11 2 1 2542.04 2412.94 158.82 o 12 2 1 2294.79 2457.47 76.39 o 13 2 1 731.86 705.57 29.33 o 14 2 1 1739.79 1916.71 71.70 o 15 2 1 2549.43 2985.98 139.49 o 16 2 1 20.73 -39.65 39.77 o 17 2 1 253.01 211.44 80.41 o 18 2 1 186.53 222.91 53.99 o -18 3 1 0.18 -7.24 48.25 o -17 3 1 0.87 -34.10 34.10 o -16 3 1 298.47 338.52 76.39 o -15 3 1 11.44 35.99 30.15 o -14 3 1 518.31 532.17 29.20 o -13 3 1 718.03 695.07 32.17 o -12 3 1 828.78 797.06 29.48 o -11 3 1 148.18 189.61 13.79 o -10 3 1 15.75 42.15 16.08 o -9 3 1 332.48 326.71 10.51 o -8 3 1 216.60 210.91 7.69 o -7 3 1 95.47 87.51 6.43 o -6 3 1 448.73 513.86 36.19 o -5 3 1 981.08 1194.86 52.94 o -4 3 1 2318.00 2606.81 176.24 o -3 3 1 5398.30 5646.42 230.52 o -2 3 1 110.28 48.93 2.84 o -1 3 1 4.90 8.71 2.84 o 0 3 1 2223.75 2385.33 57.63 o 1 3 1 982.24 1064.35 15.44 o 2 3 1 1100.89 1219.04 58.30 o 3 3 1 1451.25 1516.50 21.18 o 4 3 1 5563.18 5732.93 240.57 o 5 3 1 2026.55 2107.32 58.30 o 6 3 1 115.41 103.91 5.99 o 7 3 1 79.96 66.34 5.04 o 8 3 1 416.75 412.15 30.15 o 9 3 1 140.44 162.30 7.91 o 10 3 1 0.39 25.02 17.42 o 11 3 1 23.52 31.72 8.39 o 12 3 1 321.89 291.06 26.80 o 13 3 1 688.39 643.72 30.15 o 14 3 1 68.08 65.67 21.25 o 15 3 1 0.08 16.52 81.75 o 16 3 1 6.34 -42.24 54.95 o 17 3 1 200.86 199.92 44.37 o 18 3 1 85.82 55.32 50.32 o -17 4 1 574.64 596.42 110.57 o -16 4 1 375.58 349.20 50.26 o -15 4 1 1.34 -3.79 21.73 o -14 4 1 591.96 620.94 27.43 o -13 4 1 3318.99 3553.10 75.91 o -12 4 1 337.67 312.34 14.81 o -11 4 1 2495.41 2463.02 54.95 o -10 4 1 1078.61 1111.80 22.80 o -9 4 1 432.08 452.24 13.14 o -8 4 1 160.32 163.00 14.74 o -7 4 1 6814.64 6721.83 93.25 o -6 4 1 588.69 546.02 13.52 o -5 4 1 5331.46 5544.24 292.17 o -4 4 1 12746.33 12633.38 639.28 o -3 4 1 3922.94 3773.81 56.92 o -2 4 1 169.78 151.55 5.69 o -1 4 1 5636.90 5092.76 69.10 o 0 4 1 16688.45 17119.30 357.17 o 1 4 1 564.54 593.04 11.15 o 2 4 1 20046.42 20691.08 612.48 o 3 4 1 5550.04 5619.70 161.50 o 4 4 1 457.21 510.82 12.37 o 5 4 1 1639.72 1432.95 23.10 o 6 4 1 4521.55 4331.22 199.69 o 7 4 1 34.40 30.69 10.72 o 8 4 1 7351.20 7729.12 99.36 o 9 4 1 3470.95 3384.17 51.95 o 10 4 1 527.50 489.33 15.46 o 11 4 1 1537.42 1452.57 132.68 o 12 4 1 1946.04 1990.74 80.41 o 13 4 1 490.49 453.30 25.05 o 14 4 1 1205.06 1238.66 61.65 o 15 4 1 791.98 747.60 44.74 o 16 4 1 0.98 -34.12 34.12 o 17 4 1 39.11 -19.65 36.71 o -17 5 1 406.73 417.32 105.21 o -16 5 1 750.66 662.35 152.11 o -15 5 1 2279.67 2086.87 116.60 o -14 5 1 508.82 450.03 75.05 o -13 5 1 248.22 224.33 52.94 o -12 5 1 1223.81 1241.03 80.41 o -11 5 1 1031.19 1077.99 48.92 o -10 5 1 0.64 0.64 9.13 o -9 5 1 10325.00 9919.69 142.74 o -8 5 1 4585.10 4550.56 66.35 o -7 5 1 3503.75 3650.15 235.21 o -6 5 1 4216.20 4275.84 141.39 o -5 5 1 7727.99 7685.64 101.07 o -4 5 1 2340.25 2669.13 66.34 o -3 5 1 8404.67 8333.98 302.89 o -2 5 1 8828.67 8276.68 144.74 o -1 5 1 1671.93 1938.94 64.33 o 0 5 1 15811.14 16053.07 316.96 o 1 5 1 7783.37 7667.24 333.04 o 2 5 1 2188.33 2207.98 148.09 o 3 5 1 1790.72 1673.80 27.47 o 4 5 1 17043.64 16806.19 623.87 o 5 5 1 939.84 925.57 44.23 o 6 5 1 7074.65 7073.93 170.21 o 7 5 1 3500.54 3581.79 53.44 o 8 5 1 568.37 651.00 38.20 o 9 5 1 110.90 102.05 36.19 o 10 5 1 5449.33 5435.78 152.78 o 11 5 1 2488.84 2384.28 45.03 o 12 5 1 903.03 848.21 66.34 o 13 5 1 1642.28 1720.40 82.42 o 14 5 1 195.07 162.22 28.89 o 15 5 1 52.50 33.49 34.12 o 16 5 1 672.79 483.90 83.09 o -16 6 1 32.25 -27.19 54.94 o -15 6 1 5.60 5.03 48.92 o -14 6 1 102.10 65.99 54.28 o -13 6 1 357.48 349.77 74.38 o -12 6 1 31.57 33.13 18.03 o -11 6 1 914.00 914.96 28.61 o -10 6 1 249.10 245.12 24.79 o -9 6 1 136.48 168.16 18.03 o -8 6 1 0.86 2.14 8.92 o -7 6 1 561.55 535.57 60.31 o -6 6 1 920.68 932.36 53.61 o -5 6 1 2551.43 2556.65 166.86 o -4 6 1 863.74 879.83 47.58 o -3 6 1 220.80 211.70 30.15 o -2 6 1 70.32 95.52 16.08 o -1 6 1 8.33 25.46 16.08 o 0 6 1 10.70 12.66 8.37 o 1 6 1 928.88 942.56 21.51 o 2 6 1 3586.94 3693.32 145.41 o 3 6 1 85.26 74.88 27.47 o 4 6 1 628.12 680.89 21.30 o 5 6 1 151.73 194.75 15.41 o 6 6 1 356.93 368.46 14.12 o 7 6 1 244.77 224.28 54.28 o 8 6 1 1283.69 1302.93 94.49 o 9 6 1 269.39 264.53 56.96 o 10 6 1 2.85 -12.37 12.37 o 11 6 1 10.11 -12.06 14.78 o 12 6 1 0.87 4.84 23.45 o 13 6 1 145.90 211.32 25.29 o 14 6 1 6.47 65.83 38.91 o 15 6 1 383.12 371.31 52.36 o -14 7 1 694.93 719.11 179.59 o -13 7 1 33.44 18.12 71.70 o -12 7 1 733.43 706.10 77.73 o -11 7 1 242.73 177.02 20.60 o -10 7 1 2.03 44.94 16.90 o -9 7 1 973.02 1038.24 62.99 o -8 7 1 1492.12 1778.94 38.24 o -7 7 1 2.89 64.36 22.11 o -6 7 1 1689.48 1705.33 107.22 o -5 7 1 3585.90 3564.48 130.00 o -4 7 1 3.52 22.87 13.84 o -3 7 1 3276.27 3247.11 59.26 o -2 7 1 2644.27 2925.61 99.85 o -1 7 1 914.73 863.54 98.51 o 0 7 1 402.69 409.60 53.61 o 1 7 1 2048.23 2147.44 40.79 o 2 7 1 0.70 20.40 23.45 o 3 7 1 2115.86 2345.24 118.61 o 4 7 1 1220.95 1246.85 73.71 o 5 7 1 13.03 27.15 9.46 o 6 7 1 642.03 565.38 30.83 o 7 7 1 1777.10 1869.02 49.59 o 8 7 1 327.01 341.83 20.10 o 9 7 1 661.65 710.65 39.54 o 10 7 1 1497.00 1462.45 87.11 o 11 7 1 78.83 65.93 21.54 o 12 7 1 115.43 104.87 48.92 o 13 7 1 358.23 341.52 50.86 o 14 7 1 503.06 478.28 61.25 o -13 8 1 996.97 848.28 181.60 o -12 8 1 54.84 61.22 31.54 o -11 8 1 749.53 731.90 38.45 o -10 8 1 1354.65 1393.91 168.20 o -9 8 1 46.13 26.56 19.62 o -8 8 1 938.77 891.75 33.10 o -7 8 1 3083.88 3143.55 78.17 o -6 8 1 753.17 805.05 60.31 o -5 8 1 2041.63 2000.94 221.14 o -4 8 1 4162.05 4247.18 88.61 o -3 8 1 1124.25 1161.86 37.74 o -2 8 1 507.51 578.78 27.39 o -1 8 1 5418.75 5521.70 117.94 o 0 8 1 2646.30 2855.72 65.94 o 1 8 1 60.32 72.56 14.67 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