#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238477.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_2238477_Fobs loop_ _publ_author_name 'Ioannou, Savvas' 'Moushi, Eleni' _publ_section_title ; Tricyclo[3.3.1.0^3,7^]nonane-3,7-diyl bis(4-methylbenzenesulfonate) ; _journal_coeditor_code FB2286 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1464 _journal_page_last o1465 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.837 _cell_angle_gamma 90.000 _cell_length_a 22.3068 _cell_length_b 7.5667 _cell_length_c 12.7114 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file fb2286Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SI4e in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.98 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0 382.24 409.07 11.73 o 6 0 0 9049.23 8653.15 71.35 o 8 0 0 307.02 311.86 6.07 o 10 0 0 12957.89 12517.84 95.97 o 12 0 0 1826.52 1826.47 31.72 o 14 0 0 7226.82 7169.47 87.77 o 16 0 0 10431.65 10140.28 159.52 o 18 0 0 14.59 40.47 5.39 o 20 0 0 8056.82 8269.48 125.18 o 22 0 0 43.01 62.62 7.18 o 24 0 0 183.35 174.82 13.36 o 26 0 0 54.65 71.43 10.92 o 28 0 0 249.45 254.77 39.61 o 1 1 0 7808.38 7866.29 129.38 o 3 1 0 30114.89 29763.62 219.35 o 5 1 0 25794.04 25404.34 185.68 o 7 1 0 1568.18 1525.75 15.51 o 9 1 0 1083.39 933.43 10.25 o 11 1 0 1396.66 1342.49 15.54 o 13 1 0 742.00 719.92 11.58 o 15 1 0 5980.24 6098.34 63.94 o 17 1 0 6718.42 6700.79 66.25 o 19 1 0 9756.62 9901.86 88.32 o 21 1 0 61.28 42.56 4.50 o 23 1 0 6.03 5.07 3.21 o 25 1 0 1344.68 1360.65 41.71 o 27 1 0 925.80 919.68 42.00 o 0 2 0 42935.53 42305.05 397.74 o 2 2 0 1937.87 2193.73 17.54 o 4 2 0 1788.97 1630.02 19.85 o 6 2 0 50.05 19.98 1.45 o 8 2 0 1949.41 2036.05 20.93 o 10 2 0 15.02 57.40 3.42 o 12 2 0 815.98 840.34 15.80 o 14 2 0 1052.92 1084.73 20.27 o 16 2 0 1542.24 1518.20 25.19 o 18 2 0 0.56 1.03 3.86 o 20 2 0 4453.20 4484.10 90.05 o 22 2 0 330.83 317.89 13.57 o 24 2 0 34.78 23.66 4.75 o 26 2 0 0.36 0.00 4.84 o 28 2 0 30.26 22.22 7.89 o 1 3 0 544.65 544.80 7.29 o 3 3 0 11.49 118.62 10.11 o 5 3 0 375.61 502.13 6.80 o 7 3 0 2361.56 2547.68 19.38 o 9 3 0 18.97 215.68 23.86 o 11 3 0 1196.27 1234.85 32.08 o 13 3 0 3924.41 4037.00 65.07 o 15 3 0 14.37 109.15 9.63 o 17 3 0 23.26 19.59 4.35 o 19 3 0 306.53 320.17 11.93 o 21 3 0 119.05 137.26 8.28 o 23 3 0 338.99 331.24 15.94 o 25 3 0 0.25 0.43 3.75 o 27 3 0 284.89 272.36 22.34 o 0 4 0 2792.44 3019.46 36.35 o 2 4 0 702.06 794.84 9.36 o 4 4 0 802.88 834.95 11.59 o 6 4 0 1787.65 2103.76 27.02 o 8 4 0 72.22 77.56 3.28 o 10 4 0 552.12 561.65 9.49 o 12 4 0 1392.37 1357.01 17.70 o 14 4 0 2120.97 2028.15 29.32 o 16 4 0 755.21 821.69 18.03 o 18 4 0 123.85 104.73 6.63 o 20 4 0 16.40 33.48 4.37 o 22 4 0 714.02 745.53 24.08 o 24 4 0 968.81 1004.26 29.59 o 26 4 0 200.72 219.70 26.31 o 1 5 0 356.28 436.45 9.43 o 3 5 0 1043.11 1107.18 12.77 o 5 5 0 139.37 135.87 4.41 o 7 5 0 259.00 286.86 7.06 o 9 5 0 1794.92 1799.28 17.36 o 11 5 0 1583.58 1590.42 37.30 o 13 5 0 2036.40 2034.94 35.23 o 15 5 0 1304.99 1225.38 27.31 o 17 5 0 1332.14 1357.34 25.29 o 19 5 0 280.15 270.52 11.52 o 21 5 0 8.25 14.83 4.46 o 23 5 0 326.80 326.87 22.52 o 0 6 0 404.36 674.18 22.91 o 2 6 0 665.99 716.74 13.01 o 4 6 0 0.58 0.00 2.10 o 6 6 0 64.26 67.48 4.53 o 8 6 0 113.26 100.24 5.40 o 10 6 0 33.28 22.75 3.33 o 12 6 0 121.02 118.57 7.03 o 14 6 0 103.69 97.59 7.15 o 16 6 0 30.98 16.23 5.81 o 18 6 0 25.84 41.97 5.77 o 20 6 0 24.15 13.39 4.71 o 22 6 0 105.04 98.38 12.24 o 1 7 0 1060.40 1083.65 18.13 o 3 7 0 19.80 8.95 2.42 o 5 7 0 570.94 586.23 15.36 o 7 7 0 108.60 96.35 7.03 o 9 7 0 4.48 3.89 3.31 o 11 7 0 58.06 58.92 6.20 o 13 7 0 21.86 10.03 5.36 o 15 7 0 604.89 585.13 20.11 o 17 7 0 135.81 128.83 11.33 o 19 7 0 643.74 674.25 28.55 o 0 8 0 327.67 395.71 17.23 o 2 8 0 697.15 681.68 16.33 o 4 8 0 2369.24 2383.85 35.46 o 6 8 0 114.88 132.31 9.04 o 8 8 0 21.98 28.78 6.33 o 10 8 0 178.55 190.66 13.24 o 12 8 0 1.54 7.90 4.40 o 14 8 0 1655.25 1677.62 52.54 o 16 8 0 309.34 312.36 40.11 o 1 9 0 2758.23 2975.31 48.88 o 3 9 0 1.84 6.68 3.87 o 5 9 0 271.88 281.59 13.09 o 7 9 0 74.89 60.53 7.73 o 9 9 0 459.32 503.20 21.04 o 11 9 0 770.60 744.40 43.56 o -27 1 1 651.35 724.12 30.85 o -25 1 1 16.14 19.17 5.79 o -23 1 1 7.78 6.35 3.34 o -21 1 1 1801.65 1856.75 28.36 o -19 1 1 222.37 215.93 7.78 o -17 1 1 81.38 86.52 4.29 o -15 1 1 22.63 14.16 2.12 o -13 1 1 1140.57 1050.05 13.38 o -11 1 1 3055.71 3206.86 30.58 o -9 1 1 0.16 1.49 0.82 o -7 1 1 20.81 21.44 1.38 o -5 1 1 418.62 471.74 11.12 o -3 1 1 827.45 790.34 10.05 o -1 1 1 11515.62 11680.33 245.31 o 1 1 1 16813.14 16929.18 183.83 o 3 1 1 7031.80 6945.47 48.38 o 5 1 1 387.43 374.65 6.16 o 7 1 1 486.75 413.03 7.42 o 9 1 1 410.38 396.24 7.30 o 11 1 1 2718.47 2744.77 22.20 o 13 1 1 1241.74 1218.58 36.95 o 15 1 1 1000.94 944.85 17.43 o 17 1 1 3446.09 3412.33 35.82 o 19 1 1 636.56 643.00 14.00 o 21 1 1 3.24 0.00 2.55 o 23 1 1 57.25 59.03 6.07 o 25 1 1 306.64 291.78 17.18 o 27 1 1 3.21 5.59 4.38 o -28 2 1 393.10 416.56 37.34 o -26 2 1 42.12 30.54 9.38 o -24 2 1 112.87 111.09 9.22 o -22 2 1 381.73 363.67 15.89 o -20 2 1 1386.52 1362.27 25.40 o -18 2 1 2222.44 2183.18 30.08 o -16 2 1 121.85 122.50 4.18 o -14 2 1 2238.59 2259.90 42.59 o -12 2 1 4772.39 4872.17 44.54 o -10 2 1 3095.52 3507.86 35.64 o -8 2 1 3907.42 3987.04 39.31 o -6 2 1 1221.71 1167.59 12.61 o -4 2 1 8425.96 9029.50 133.10 o -2 2 1 22329.43 23225.56 204.60 o 0 2 1 10216.34 10235.25 63.90 o 2 2 1 797.51 613.38 5.34 o 4 2 1 225.81 242.62 3.76 o 6 2 1 177.13 152.37 3.45 o 8 2 1 114.08 78.43 2.65 o 10 2 1 28.67 10.92 1.91 o 12 2 1 158.11 174.62 5.79 o 14 2 1 3888.61 4115.96 45.56 o 16 2 1 3321.42 3123.99 87.42 o 18 2 1 152.62 151.93 6.43 o 20 2 1 1529.49 1395.41 23.94 o 22 2 1 1228.19 1244.06 27.06 o 24 2 1 267.72 268.19 14.47 o 26 2 1 490.45 479.51 22.73 o -27 3 1 315.06 329.71 20.89 o -25 3 1 394.48 416.39 20.45 o -23 3 1 186.36 186.67 10.98 o -21 3 1 0.06 3.40 3.62 o -19 3 1 2795.99 2785.09 37.84 o -17 3 1 1019.28 1052.84 19.65 o -15 3 1 1117.10 992.02 19.28 o -13 3 1 47.84 41.32 2.84 o -11 3 1 3.07 23.25 2.07 o -9 3 1 77.84 94.77 5.49 o -7 3 1 1644.73 1794.90 18.87 o -5 3 1 1217.32 1260.15 11.57 o -3 3 1 2045.62 1976.77 15.20 o -1 3 1 4053.77 4177.88 26.26 o 1 3 1 3172.55 3025.14 18.76 o 3 3 1 1979.03 1856.89 13.90 o 5 3 1 2550.94 2624.78 20.13 o 7 3 1 78.05 35.25 1.96 o 9 3 1 62.06 108.49 3.56 o 11 3 1 2494.44 2386.48 77.53 o 13 3 1 216.30 251.20 8.59 o 15 3 1 24.40 22.41 3.68 o 17 3 1 2550.84 2474.83 34.32 o 19 3 1 783.01 788.28 16.41 o 21 3 1 1129.89 1097.08 25.92 o 23 3 1 1000.01 1040.67 36.64 o 25 3 1 9.96 0.00 4.06 o -26 4 1 416.29 428.48 24.60 o -24 4 1 250.76 253.23 15.88 o -22 4 1 17.92 18.35 3.74 o -20 4 1 1957.94 1965.95 30.76 o -18 4 1 419.51 383.31 13.52 o -16 4 1 1870.54 1773.11 45.70 o -14 4 1 5156.95 5030.91 45.93 o -12 4 1 7.24 2.67 1.47 o -10 4 1 132.83 101.77 3.69 o -8 4 1 794.68 740.21 9.02 o -6 4 1 2904.83 2719.82 30.13 o -4 4 1 1.99 19.33 1.68 o -2 4 1 198.81 212.24 4.96 o 0 4 1 3373.91 3682.14 26.99 o 2 4 1 9286.72 9351.65 52.62 o 4 4 1 1414.18 1471.77 16.92 o 6 4 1 8.80 1.76 1.10 o 8 4 1 617.17 535.25 8.68 o 10 4 1 327.99 318.31 7.13 o 12 4 1 1126.19 1052.49 22.32 o 14 4 1 1713.82 1677.49 30.15 o 16 4 1 1475.21 1383.86 22.32 o 18 4 1 759.66 740.94 18.28 o 20 4 1 1.43 0.00 3.52 o 22 4 1 1804.53 1878.46 39.77 o 24 4 1 10.59 20.95 5.03 o -23 5 1 207.54 230.88 15.71 o -21 5 1 710.72 671.35 23.77 o -19 5 1 997.32 1015.57 33.59 o -17 5 1 1008.59 940.94 23.82 o -15 5 1 8588.98 8357.70 115.14 o -13 5 1 735.79 726.47 14.72 o -11 5 1 795.03 762.29 14.00 o -9 5 1 2117.20 2107.78 21.83 o -7 5 1 779.54 852.20 12.14 o -5 5 1 3459.81 3427.41 26.32 o -3 5 1 2805.55 2620.09 24.45 o -1 5 1 452.10 372.99 15.38 o 1 5 1 4779.08 4652.36 34.80 o 3 5 1 4016.52 4016.29 30.50 o 5 5 1 2196.96 2355.53 23.34 o 7 5 1 286.68 201.27 5.89 o 9 5 1 18.32 32.33 2.88 o 11 5 1 2342.15 2436.71 37.84 o 13 5 1 334.07 345.39 10.60 o 15 5 1 648.78 656.00 15.39 o 17 5 1 1742.16 1724.02 26.84 o 19 5 1 334.69 353.24 15.19 o 21 5 1 1336.16 1431.36 39.49 o 23 5 1 0.15 0.00 5.37 o -22 6 1 246.26 280.84 19.74 o -20 6 1 532.70 535.40 26.16 o -18 6 1 864.62 838.03 22.70 o -16 6 1 111.47 108.91 8.45 o -14 6 1 1796.45 1794.20 34.14 o -12 6 1 31.97 24.15 4.71 o -10 6 1 2531.52 2442.87 39.67 o -8 6 1 3381.49 3419.51 45.15 o -6 6 1 1052.15 1108.24 17.39 o -4 6 1 3907.14 3954.55 31.92 o -2 6 1 1469.08 1373.67 23.17 o 0 6 1 1365.12 1303.61 15.76 o 2 6 1 8604.28 8760.97 54.86 o 4 6 1 3289.02 3511.63 37.55 o 6 6 1 4554.49 4476.68 44.53 o 8 6 1 2534.14 2517.48 29.65 o 10 6 1 811.55 853.65 18.52 o 12 6 1 7313.49 7309.34 104.00 o 14 6 1 0.94 2.64 2.95 o 16 6 1 410.90 440.60 15.25 o 18 6 1 514.54 535.31 25.79 o 20 6 1 243.15 241.81 15.14 o 22 6 1 2252.39 2355.59 72.15 o -19 7 1 972.65 1041.25 38.13 o -17 7 1 1125.70 1051.90 37.41 o -15 7 1 1585.94 1492.83 35.22 o -13 7 1 289.63 283.20 13.98 o -11 7 1 322.74 299.46 14.02 o -9 7 1 3618.58 3571.34 46.53 o -7 7 1 1002.00 996.03 22.64 o -5 7 1 1280.52 1212.72 22.61 o -3 7 1 4983.30 4921.34 42.37 o -1 7 1 583.41 568.09 13.75 o 1 7 1 405.89 383.83 10.59 o 3 7 1 281.31 293.78 10.36 o 5 7 1 2938.32 3011.22 39.03 o 7 7 1 1212.52 1209.56 27.32 o 9 7 1 24.93 15.18 5.16 o 11 7 1 2983.30 2926.44 42.13 o 13 7 1 214.18 223.06 12.13 o 15 7 1 24.97 20.98 5.82 o 17 7 1 877.74 924.71 30.25 o 19 7 1 75.16 64.14 10.27 o -16 8 1 125.41 118.18 14.43 o -14 8 1 482.84 466.49 20.99 o -12 8 1 5.11 0.00 5.05 o -10 8 1 432.42 412.57 20.98 o -8 8 1 1509.12 1544.26 33.92 o -6 8 1 222.93 198.90 11.88 o -4 8 1 262.28 275.56 11.76 o -2 8 1 437.13 416.26 11.98 o 0 8 1 1109.99 1090.79 19.58 o 2 8 1 555.47 506.81 15.30 o 4 8 1 40.86 31.84 4.38 o 6 8 1 443.41 398.09 15.79 o 8 8 1 6.28 2.71 3.69 o 10 8 1 391.44 414.23 21.65 o 12 8 1 678.71 726.78 26.00 o 14 8 1 0.00 0.00 6.89 o 16 8 1 97.69 88.44 25.76 o -11 9 1 79.25 76.20 12.40 o -9 9 1 126.68 99.77 10.18 o -7 9 1 240.63 241.79 14.56 o -5 9 1 1.06 0.00 3.91 o -3 9 1 25.10 23.75 4.13 o -1 9 1 86.45 96.53 8.72 o 1 9 1 203.85 198.43 12.83 o 3 9 1 126.16 144.49 9.89 o 5 9 1 191.70 183.82 11.29 o 7 9 1 11.65 19.00 3.81 o 9 9 1 65.22 70.13 8.69 o 11 9 1 378.49 352.95 60.34 o -28 0 2 2016.09 2235.98 81.95 o -26 0 2 232.20 214.12 21.57 o -24 0 2 77.75 56.26 7.37 o -22 0 2 3837.16 3932.55 65.43 o -20 0 2 939.77 858.64 27.37 o -18 0 2 1648.55 1734.56 34.54 o -16 0 2 37.53 35.13 2.47 o -14 0 2 4941.37 4639.58 50.08 o -12 0 2 9173.63 8307.03 87.12 o -10 0 2 13427.59 14928.55 91.21 o -8 0 2 23751.26 23163.19 125.19 o -6 0 2 4443.72 4889.26 32.71 o -4 0 2 5144.91 4812.21 51.77 o -2 0 2 2156.16 2232.44 43.77 o 0 0 2 28795.55 29468.97 467.47 o 2 0 2 60775.59 56863.59 442.12 o 4 0 2 42292.22 42280.29 306.86 o 6 0 2 1735.61 1525.05 15.29 o 8 0 2 18729.40 18325.16 207.59 o 10 0 2 1910.34 1948.89 45.48 o 12 0 2 7537.58 7488.07 99.42 o 14 0 2 7982.20 7360.80 235.99 o 16 0 2 14359.10 14017.15 151.57 o 18 0 2 887.15 897.28 43.19 o 20 0 2 1400.30 1421.89 34.73 o 22 0 2 2133.47 2123.79 86.80 o 24 0 2 3447.69 3710.62 102.50 o 26 0 2 41.51 17.04 8.26 o -27 1 2 578.49 640.90 26.76 o -25 1 2 127.46 119.68 9.84 o -23 1 2 1942.91 1927.77 29.77 o -21 1 2 912.75 940.15 19.05 o -19 1 2 4794.34 4622.79 66.63 o -17 1 2 4982.96 4789.51 48.70 o -15 1 2 655.16 610.53 11.67 o -13 1 2 5183.94 4937.58 30.41 o -11 1 2 6470.87 6906.52 49.08 o -9 1 2 609.99 503.40 6.23 o -7 1 2 7584.22 7082.37 47.41 o -5 1 2 86.76 108.70 3.43 o -3 1 2 123186.32 118164.60 1398.38 o -1 1 2 111.99 146.53 2.94 o 1 1 2 500.15 392.41 5.63 o 3 1 2 25181.25 24562.97 133.32 o 5 1 2 12431.20 13010.30 87.79 o 7 1 2 880.82 602.60 6.68 o 9 1 2 17301.71 17729.03 146.27 o 11 1 2 2130.76 2204.68 25.44 o 13 1 2 2227.88 2080.31 27.63 o 15 1 2 437.17 423.51 9.29 o 17 1 2 5291.95 5204.42 65.21 o 19 1 2 401.54 429.08 12.63 o 21 1 2 78.16 78.09 6.67 o 23 1 2 1194.58 1197.05 30.72 o 25 1 2 15.31 6.32 4.01 o 27 1 2 613.59 597.45 33.53 o -28 2 2 605.29 541.97 52.89 o -26 2 2 252.92 273.73 15.41 o -24 2 2 858.38 831.54 28.51 o -22 2 2 1062.87 1064.86 27.78 o -20 2 2 1660.84 1637.49 29.25 o -18 2 2 2157.56 2151.36 27.55 o -16 2 2 0.87 1.06 1.03 o -14 2 2 2307.57 2413.72 23.20 o -12 2 2 143.36 72.65 4.29 o -10 2 2 65.61 97.11 2.99 o -8 2 2 7670.03 7794.91 71.22 o -6 2 2 2068.62 2189.61 30.67 o -4 2 2 22221.94 22717.44 306.94 o -2 2 2 2568.93 2969.37 33.54 o 0 2 2 6.29 9.92 1.15 o 2 2 2 2782.27 2544.09 21.05 o 4 2 2 1027.76 1219.12 15.79 o 6 2 2 4176.64 4109.94 27.58 o 8 2 2 2005.90 2111.30 17.63 o 10 2 2 2216.72 2426.58 26.27 o 12 2 2 1996.86 1882.39 29.48 o 14 2 2 486.18 415.86 7.85 o 16 2 2 2965.34 2830.68 27.80 o 18 2 2 590.92 545.76 14.85 o 20 2 2 1.23 5.89 3.14 o 22 2 2 1320.97 1277.59 36.31 o 24 2 2 1500.23 1603.77 41.19 o 26 2 2 42.95 42.07 9.81 o -27 3 2 300.03 288.47 19.49 o -25 3 2 65.53 61.01 11.39 o -23 3 2 3059.89 3190.12 65.14 o -21 3 2 524.54 476.56 16.65 o -19 3 2 3.05 0.00 3.50 o -17 3 2 961.33 834.91 25.45 o -15 3 2 186.00 164.23 10.27 o -13 3 2 6.48 3.25 1.57 o -11 3 2 734.32 660.39 10.37 o -9 3 2 148.06 229.40 5.63 o -7 3 2 99.41 114.05 3.90 o -5 3 2 3745.48 4033.63 49.66 o -3 3 2 1023.15 1011.72 12.89 o -1 3 2 8978.66 10332.15 64.93 o 1 3 2 577.55 571.54 6.20 o 3 3 2 331.38 412.88 5.78 o 5 3 2 294.05 282.12 5.42 o 7 3 2 512.27 682.29 9.38 o 9 3 2 918.70 961.69 11.46 o 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