#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211735.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_2211735_Fobs loop_ _publ_author_name 'Kolehmainen, Erkki' 'Kryuchkov, Fedor' 'Nikiforov, Vladimir' 'Valkonen, Arto' _publ_section_title ; 2,2,5,5,6-exo,8,8,9,10,10-Decachlorobornane ; _journal_coeditor_code BI2116 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o327 _journal_page_last o328 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.283 _cell_angle_gamma 90.000 _cell_length_a 8.2822 _cell_length_b 12.8466 _cell_length_c 14.9950 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file bi2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '16 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.21 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 16770.05 17339.07 249.28 o 4 0 0 24.48 23.54 14.36 o 6 0 0 701.70 791.73 46.67 o 8 0 0 552.49 605.76 32.50 o 10 0 0 236.89 198.65 79.09 o 1 1 0 741.52 751.80 13.61 o 2 1 0 4198.01 4295.00 52.52 o 3 1 0 27217.46 28424.52 276.32 o 4 1 0 336.68 389.99 24.22 o 5 1 0 4287.72 4317.29 66.18 o 6 1 0 213.30 247.10 17.49 o 7 1 0 655.64 634.21 36.66 o 8 1 0 6.44 -3.33 11.68 o 9 1 0 74.33 75.83 19.67 o 10 1 0 1701.04 1828.35 89.88 o 11 1 0 37.25 63.53 52.51 o 0 2 0 24582.53 24265.69 341.43 o 1 2 0 1015.47 961.36 14.72 o 2 2 0 4480.74 4418.27 49.11 o 3 2 0 37656.20 37966.93 380.65 o 4 2 0 1373.17 1436.48 36.57 o 5 2 0 1840.78 1926.57 53.14 o 6 2 0 550.06 640.12 22.09 o 7 2 0 997.70 1009.35 46.32 o 8 2 0 796.38 857.70 43.98 o 9 2 0 257.01 331.73 49.45 o 10 2 0 53.88 24.40 28.53 o 1 3 0 1.22 24.02 4.66 o 2 3 0 2144.17 2259.71 49.26 o 3 3 0 1423.00 1401.74 37.06 o 4 3 0 371.05 454.35 23.62 o 5 3 0 0.30 -4.76 8.74 o 6 3 0 5354.73 5322.43 97.18 o 7 3 0 34.03 39.55 13.37 o 8 3 0 272.54 271.37 32.95 o 9 3 0 135.40 88.03 21.44 o 10 3 0 11.76 1.51 24.41 o 0 4 0 52508.95 52317.90 848.15 o 1 4 0 3165.72 3335.93 42.28 o 2 4 0 1143.20 1202.86 25.55 o 3 4 0 5424.63 5564.26 87.51 o 4 4 0 296.37 222.83 24.50 o 5 4 0 32.51 35.26 12.19 o 6 4 0 42.60 41.55 13.24 o 7 4 0 564.81 514.10 34.08 o 8 4 0 1200.35 1267.83 56.31 o 9 4 0 777.94 613.97 38.45 o 10 4 0 1116.44 1150.43 95.33 o 1 5 0 1.88 3.58 8.13 o 2 5 0 219.42 241.14 13.79 o 3 5 0 24201.97 24371.21 232.13 o 4 5 0 2216.22 2207.19 41.31 o 5 5 0 4921.54 4998.89 86.99 o 6 5 0 4489.05 4640.88 74.95 o 7 5 0 409.84 495.71 43.18 o 8 5 0 1509.23 1522.22 50.89 o 9 5 0 1196.35 1252.27 97.46 o 10 5 0 2174.57 1929.29 107.67 o 0 6 0 6548.63 6831.55 114.90 o 1 6 0 3492.54 3508.23 51.46 o 2 6 0 12173.33 12268.30 133.98 o 3 6 0 4499.09 4367.96 58.33 o 4 6 0 5022.93 4942.75 105.50 o 5 6 0 5818.04 5905.26 97.44 o 6 6 0 2.17 32.45 12.67 o 7 6 0 162.27 160.06 25.90 o 8 6 0 251.73 306.15 30.87 o 9 6 0 542.02 559.02 62.12 o 10 6 0 226.82 208.56 52.59 o 1 7 0 4670.98 4734.48 88.18 o 2 7 0 1368.36 1272.82 26.39 o 3 7 0 983.04 888.51 35.23 o 4 7 0 55.83 60.39 13.14 o 5 7 0 306.67 377.99 31.38 o 6 7 0 2209.98 2380.04 58.53 o 7 7 0 720.49 741.07 49.43 o 8 7 0 117.69 111.28 33.20 o 9 7 0 95.02 167.91 72.13 o 10 7 0 40.29 72.54 43.34 o 0 8 0 3211.65 3287.62 69.59 o 1 8 0 11474.07 11456.13 184.13 o 2 8 0 617.87 677.78 31.95 o 3 8 0 261.06 293.83 29.79 o 4 8 0 1205.42 1330.21 82.21 o 5 8 0 372.98 409.82 23.57 o 6 8 0 0.51 13.89 21.85 o 7 8 0 44.85 2.31 20.34 o 8 8 0 3.29 35.96 53.82 o 9 8 0 439.05 399.49 64.17 o 1 9 0 1566.09 1508.18 52.54 o 2 9 0 1548.60 1478.52 32.01 o 3 9 0 68.77 69.63 15.82 o 4 9 0 4102.41 3840.89 143.51 o 5 9 0 2307.54 2397.47 62.35 o 6 9 0 1103.61 1355.11 83.86 o 7 9 0 126.20 195.47 39.94 o 8 9 0 7.03 67.88 38.58 o 9 9 0 65.35 99.58 70.65 o 0 10 0 1046.43 994.02 49.77 o 1 10 0 395.60 386.28 30.75 o 2 10 0 1316.59 1240.91 54.73 o 3 10 0 3631.16 3625.68 130.41 o 4 10 0 2716.83 2741.25 146.96 o 5 10 0 535.16 536.40 74.63 o 6 10 0 170.57 137.34 25.37 o 7 10 0 1489.98 1597.42 135.38 o 8 10 0 1.61 23.03 44.47 o 1 11 0 67.52 91.18 24.18 o 2 11 0 870.98 956.86 78.92 o 3 11 0 5.58 10.47 20.96 o 4 11 0 99.30 98.98 41.92 o 5 11 0 708.50 781.62 92.62 o 6 11 0 1456.79 1593.90 102.99 o 7 11 0 1175.28 1134.14 79.71 o 8 11 0 1164.15 1344.48 124.48 o 0 12 0 566.16 684.58 50.74 o 1 12 0 1654.06 1516.84 78.45 o 2 12 0 85.50 117.45 31.41 o 3 12 0 23.34 -1.57 20.18 o 4 12 0 74.44 93.87 21.36 o 5 12 0 331.58 357.23 54.39 o 6 12 0 16.28 48.63 26.21 o 7 12 0 32.26 4.98 24.56 o 1 13 0 718.22 824.71 94.44 o 2 13 0 486.97 598.04 73.26 o 3 13 0 30.55 44.26 20.30 o 4 13 0 1115.02 1034.88 60.75 o 5 13 0 191.27 198.03 48.57 o 6 13 0 0.08 35.08 38.65 o 7 13 0 24.87 -3.09 52.33 o 0 14 0 7696.16 7424.60 391.77 o 1 14 0 848.54 890.99 51.07 o 2 14 0 47.96 39.29 25.86 o 3 14 0 3.27 11.14 25.58 o 4 14 0 164.28 60.13 41.89 o 5 14 0 104.58 45.72 52.18 o 6 14 0 437.87 522.70 48.50 o 1 15 0 325.38 362.63 53.87 o 2 15 0 738.39 852.96 84.77 o 3 15 0 3052.95 3030.16 171.74 o 4 15 0 22.59 -4.02 36.73 o 5 15 0 47.32 40.29 34.92 o 0 16 0 63.73 80.43 44.00 o 1 16 0 187.77 181.66 47.33 o 2 16 0 168.80 197.29 42.32 o 3 16 0 0.19 -26.26 26.37 o 1 17 0 282.11 402.96 54.67 o -11 0 1 461.75 832.93 122.95 o -9 0 1 912.54 927.68 60.34 o -7 0 1 8391.92 8575.29 182.78 o -5 0 1 527.64 673.27 37.88 o -3 0 1 3780.42 3709.93 115.17 o -1 0 1 1093.43 1040.35 46.36 o 1 0 1 9495.79 9210.16 676.16 o 3 0 1 3865.10 4204.77 79.74 o 5 0 1 7.95 11.78 10.86 o 7 0 1 14979.54 15075.46 245.08 o 9 0 1 362.67 261.61 49.13 o 11 0 1 1368.67 1489.68 184.43 o -11 1 1 18.88 97.38 58.59 o -10 1 1 269.99 283.72 45.34 o -9 1 1 0.47 -18.10 18.10 o -8 1 1 7.57 2.29 13.33 o -7 1 1 464.06 436.37 27.54 o -6 1 1 770.88 742.61 22.23 o -5 1 1 3846.07 3778.76 61.43 o -4 1 1 847.06 888.39 31.20 o -3 1 1 5865.58 6365.01 74.93 o -2 1 1 1574.53 1644.54 31.58 o -1 1 1 6288.92 6224.45 65.63 o 0 1 1 235.61 233.54 8.31 o 1 1 1 5013.14 5066.51 49.22 o 2 1 1 954.05 1042.71 23.08 o 3 1 1 118.68 147.49 11.84 o 4 1 1 1126.31 1076.78 28.73 o 5 1 1 9728.17 9731.42 111.71 o 6 1 1 1956.15 1877.07 37.22 o 7 1 1 374.57 440.98 49.32 o 8 1 1 3797.51 3813.63 86.08 o 9 1 1 1187.60 1018.28 50.47 o 10 1 1 1112.09 989.63 88.95 o -10 2 1 1497.47 1523.88 72.45 o -9 2 1 403.20 408.08 31.89 o -8 2 1 8.36 -4.63 14.13 o -7 2 1 291.03 357.52 23.31 o -6 2 1 5658.79 5801.42 92.79 o -5 2 1 1114.01 1238.52 30.83 o -4 2 1 16671.70 16933.14 173.94 o -3 2 1 3443.01 3157.63 62.71 o -2 2 1 3250.91 3308.93 45.56 o -1 2 1 882.96 881.02 19.06 o 0 2 1 1262.69 1191.31 22.49 o 1 2 1 2106.70 2108.19 32.33 o 2 2 1 4.45 31.10 7.51 o 3 2 1 6325.34 6603.22 72.60 o 4 2 1 8806.85 9301.76 97.66 o 5 2 1 7211.97 7207.53 117.22 o 6 2 1 2586.78 2585.13 53.24 o 7 2 1 57.73 54.80 12.89 o 8 2 1 6178.80 6621.27 152.26 o 9 2 1 506.21 589.02 94.42 o 10 2 1 182.83 232.46 71.08 o -10 3 1 125.53 126.50 51.19 o -9 3 1 633.70 627.01 48.32 o -8 3 1 125.36 107.02 17.10 o -7 3 1 55.94 63.00 14.93 o -6 3 1 4894.54 4666.38 101.38 o -5 3 1 2563.30 2592.56 63.94 o -4 3 1 228.45 207.01 16.78 o -3 3 1 10447.74 10692.16 114.07 o -2 3 1 5468.09 5663.97 68.41 o -1 3 1 20562.83 21048.25 215.54 o 0 3 1 226.85 192.26 11.58 o 1 3 1 479.74 477.21 18.04 o 2 3 1 1160.82 1124.91 34.19 o 3 3 1 21978.40 22739.50 216.62 o 4 3 1 109.14 123.61 9.95 o 5 3 1 1353.73 1265.32 38.50 o 6 3 1 1037.30 988.04 59.57 o 7 3 1 161.76 220.70 14.45 o 8 3 1 604.01 691.64 71.79 o 9 3 1 237.25 233.60 73.16 o 10 3 1 49.22 37.93 42.85 o -10 4 1 62.87 50.90 33.57 o -9 4 1 58.59 70.29 23.63 o -8 4 1 3963.65 3928.62 85.47 o -7 4 1 2785.60 2731.75 55.98 o -6 4 1 46.04 79.99 15.56 o -5 4 1 2172.63 2166.91 58.40 o -4 4 1 28.19 35.15 12.24 o -3 4 1 124.00 186.26 16.40 o -2 4 1 1591.76 1547.67 33.40 o -1 4 1 17358.37 17777.66 176.84 o 0 4 1 1125.65 1163.02 20.84 o 1 4 1 21.69 10.72 5.96 o 2 4 1 150.89 144.74 14.27 o 3 4 1 34.60 31.71 9.18 o 4 4 1 2000.40 1866.99 51.19 o 5 4 1 1719.46 1644.02 58.03 o 6 4 1 883.38 854.46 34.09 o 7 4 1 6278.82 6146.16 136.27 o 8 4 1 178.16 214.76 21.85 o 9 4 1 161.74 237.58 59.52 o 10 4 1 1315.86 1284.49 74.11 o -10 5 1 837.09 778.39 73.09 o -9 5 1 741.71 787.16 76.61 o -8 5 1 1081.62 1039.66 51.52 o -7 5 1 8.71 21.86 12.31 o -6 5 1 284.37 332.36 31.87 o -5 5 1 861.30 822.41 28.11 o -4 5 1 3230.30 3234.78 46.89 o -3 5 1 8129.66 7908.05 124.17 o -2 5 1 667.90 671.47 23.83 o -1 5 1 1766.12 1849.46 48.84 o 0 5 1 4931.64 4821.13 104.72 o 1 5 1 802.13 728.77 17.33 o 2 5 1 32.37 39.83 6.64 o 3 5 1 6208.46 6531.46 90.87 o 4 5 1 2672.38 2583.87 54.30 o 5 5 1 1.94 10.70 11.36 o 6 5 1 326.36 423.17 27.40 o 7 5 1 1652.12 1692.19 73.51 o 8 5 1 855.24 895.89 64.61 o 9 5 1 16.72 0.57 26.14 o 10 5 1 1342.37 1455.47 116.46 o -10 6 1 181.24 242.97 60.38 o -9 6 1 28.19 11.91 22.71 o -8 6 1 905.28 783.61 65.16 o -7 6 1 45.41 63.06 32.02 o -6 6 1 3544.30 3593.80 76.94 o -5 6 1 3202.99 3287.32 106.43 o -4 6 1 797.73 783.03 21.45 o -3 6 1 51.53 82.30 13.12 o -2 6 1 2595.67 2613.21 53.99 o -1 6 1 5382.92 5338.16 76.63 o 0 6 1 2980.33 3050.16 58.13 o 1 6 1 835.63 796.56 34.74 o 2 6 1 14221.98 13695.42 144.18 o 3 6 1 662.72 677.37 19.04 o 4 6 1 3570.34 3533.90 88.73 o 5 6 1 2068.27 2088.80 89.67 o 6 6 1 1272.21 1301.73 42.95 o 7 6 1 278.57 320.32 28.59 o 8 6 1 132.92 128.63 33.76 o 9 6 1 12.67 -11.96 29.59 o 10 6 1 426.88 466.28 52.48 o -10 7 1 220.58 176.26 53.67 o -9 7 1 240.23 358.67 48.66 o -8 7 1 197.10 220.36 51.97 o -7 7 1 6.75 -19.05 19.05 o -6 7 1 3054.97 2635.99 130.91 o -5 7 1 302.98 367.18 45.30 o -4 7 1 23.92 37.68 14.21 o -3 7 1 192.41 214.73 17.72 o -2 7 1 16.35 5.32 11.36 o -1 7 1 5.75 19.05 11.16 o 0 7 1 4663.47 4739.47 73.18 o 1 7 1 3168.66 3068.23 50.73 o 2 7 1 2513.14 2506.18 57.34 o 3 7 1 275.49 304.79 21.78 o 4 7 1 1705.85 1610.45 67.00 o 5 7 1 3081.51 2875.04 62.68 o 6 7 1 166.18 243.27 29.79 o 7 7 1 466.71 454.30 32.51 o 8 7 1 1999.65 2064.91 128.86 o 9 7 1 96.00 121.09 50.64 o 10 7 1 12.06 191.38 135.70 o -9 8 1 275.64 262.91 38.97 o -8 8 1 2515.33 2496.92 144.58 o -7 8 1 1477.20 1551.71 66.11 o -6 8 1 1926.85 2058.24 118.73 o -5 8 1 156.55 183.17 27.47 o -4 8 1 58.00 80.48 19.62 o -3 8 1 1537.15 1713.67 60.68 o -2 8 1 1229.58 1176.11 32.86 o -1 8 1 8872.22 8683.17 108.02 o 0 8 1 21.29 22.85 15.11 o 1 8 1 90.40 113.28 11.27 o 2 8 1 1126.99 1081.58 40.69 o 3 8 1 918.45 877.82 34.24 o 4 8 1 889.91 841.85 49.88 o 5 8 1 810.81 859.27 53.69 o 6 8 1 801.38 812.24 69.84 o 7 8 1 1060.73 998.17 71.74 o 8 8 1 15.21 15.11 26.70 o 9 8 1 40.28 32.56 57.14 o -9 9 1 352.05 457.59 58.03 o -8 9 1 160.40 229.61 35.76 o -7 9 1 68.18 73.42 38.32 o -6 9 1 9.60 48.58 23.58 o -5 9 1 3430.53 3449.40 143.50 o -4 9 1 799.07 814.42 35.14 o -3 9 1 10061.64 10399.47 210.46 o -2 9 1 255.03 228.02 20.24 o -1 9 1 1560.84 1550.66 53.62 o 0 9 1 29.79 30.13 13.27 o 1 9 1 3961.14 3910.59 103.67 o 2 9 1 2514.75 2438.94 54.48 o 3 9 1 516.90 514.68 29.68 o 4 9 1 265.09 257.20 30.17 o 5 9 1 13.57 38.74 17.47 o 6 9 1 32.15 23.99 20.68 o 7 9 1 1738.76 1656.70 79.98 o 8 9 1 1198.38 1147.34 109.08 o 9 9 1 34.48 -7.16 43.33 o -8 10 1 979.58 1048.24 183.39 o -7 10 1 0.48 16.32 37.13 o -6 10 1 134.45 164.54 44.59 o -5 10 1 1400.71 1422.12 59.31 o -4 10 1 423.98 402.30 26.92 o -3 10 1 1307.10 1418.05 70.63 o -2 10 1 339.36 405.95 49.79 o -1 10 1 1345.45 1288.65 105.21 o 0 10 1 4883.67 4509.33 109.22 o 1 10 1 152.67 116.96 27.01 o 2 10 1 2565.39 2556.75 119.26 o 3 10 1 647.59 591.87 38.85 o 4 10 1 116.65 132.97 30.26 o 5 10 1 148.61 201.55 49.47 o 6 10 1 442.78 618.74 114.22 o 7 10 1 839.04 764.52 49.26 o 8 10 1 127.88 152.54 44.58 o -8 11 1 3.89 -18.43 36.94 o -7 11 1 1740.76 1554.94 100.24 o -6 11 1 2145.77 2303.78 199.48 o -5 11 1 2168.65 2427.72 208.33 o -4 11 1 1399.50 1544.16 126.85 o -3 11 1 902.32 899.63 63.59 o -2 11 1 968.72 927.32 80.75 o -1 11 1 2650.75 2577.15 111.21 o 0 11 1 982.55 1014.02 49.06 o 1 11 1 759.41 859.47 38.35 o 2 11 1 1.79 20.34 14.17 o 3 11 1 58.10 35.62 18.70 o 4 11 1 2146.30 2142.26 59.79 o 5 11 1 1920.67 2000.71 75.26 o 6 11 1 187.46 271.14 37.38 o 7 11 1 50.20 144.18 40.24 o 8 11 1 45.74 107.08 53.00 o -7 12 1 89.37 101.41 28.98 o -6 12 1 1139.05 1164.59 81.12 o -5 12 1 2.49 7.79 39.41 o -4 12 1 1337.83 1374.53 67.94 o -3 12 1 2797.59 2758.53 96.95 o -2 12 1 1197.97 1192.12 91.82 o -1 12 1 828.57 707.34 57.31 o 0 12 1 842.32 850.18 77.51 o 1 12 1 183.22 190.67 23.60 o 2 12 1 1136.30 1205.74 80.58 o 3 12 1 746.62 700.79 93.54 o 4 12 1 37.76 51.99 17.98 o 5 12 1 54.22 4.79 22.96 o 6 12 1 552.20 626.40 102.32 o 7 12 1 383.85 349.31 104.21 o -7 13 1 263.34 185.42 40.69 o -6 13 1 0.23 32.47 35.09 o -5 13 1 5.70 13.51 36.05 o -4 13 1 320.25 344.55 32.19 o -3 13 1 199.26 333.29 86.78 o -2 13 1 199.27 245.43 48.39 o -1 13 1 40.49 54.90 16.03 o 0 13 1 988.73 1048.25 108.31 o 1 13 1 1100.99 1224.33 46.93 o 2 13 1 3483.65 3246.60 91.18 o 3 13 1 1.00 7.81 20.29 o 4 13 1 1.07 51.29 29.01 o 5 13 1 831.20 923.32 52.87 o 6 13 1 299.87 317.58 46.70 o 7 13 1 127.35 69.72 47.71 o -6 14 1 332.70 363.26 59.01 o -5 14 1 580.04 670.11 78.86 o -4 14 1 19.59 65.13 49.85 o -3 14 1 67.04 114.51 23.36 o -2 14 1 75.78 55.93 28.31 o -1 14 1 742.94 843.18 86.45 o 0 14 1 2192.09 2164.71 69.78 o 1 14 1 434.07 613.72 51.24 o 2 14 1 1649.87 1670.23 104.92 o 3 14 1 2.34 2.73 21.96 o 4 14 1 101.26 106.76 34.16 o 5 14 1 0.63 35.51 33.84 o 6 14 1 17.79 1.07 31.73 o -5 15 1 2203.55 2058.27 93.67 o -4 15 1 18.73 -1.65 32.21 o -3 15 1 184.67 278.75 47.70 o -2 15 1 0.34 13.38 25.86 o -1 15 1 120.53 168.54 55.60 o 0 15 1 48.36 -1.51 29.25 o 1 15 1 0.91 11.36 34.38 o 2 15 1 11.52 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