#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181095 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217569.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_2217569_Fobs loop_ _publ_author_name 'Nakamura, Naotake' 'Ishizu, Daisuke' _publ_section_title ; 1,16-Diiodohexadecane ; _journal_coeditor_code IS2269 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o418 _journal_volume 64 _journal_year 2008 _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 96.872 _cell_angle_gamma 90.000 _cell_length_a 22.0407 _cell_length_b 7.4596 _cell_length_c 5.7981 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8197 _cod_data_source_file is2269Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for NEW' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.74 _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 2 0 0 10130.20 13722.01 700.56 o 3 0 0 2097.91 2099.28 44.41 o 4 0 0 289.26 294.72 8.58 o 5 0 0 5948.80 6327.05 222.15 o 6 0 0 15638.05 17924.46 934.34 o 7 0 0 23281.67 27491.80 1747.77 o 8 0 0 24988.25 29262.23 1546.34 o 9 0 0 20918.32 23593.14 1257.58 o 10 0 0 1481.91 1205.17 24.97 o 11 0 0 2147.58 2061.56 58.93 o 12 0 0 9.25 7.41 2.90 o 13 0 0 1577.29 1598.42 82.61 o 14 0 0 4905.44 5012.70 143.89 o 15 0 0 7297.67 7692.16 203.92 o 16 0 0 7249.95 7502.61 219.21 o 17 0 0 5186.06 5319.08 68.43 o 18 0 0 2464.42 2563.23 105.89 o 19 0 0 843.49 859.61 24.26 o 20 0 0 673.88 586.38 13.01 o 21 0 0 672.31 635.66 13.19 o 22 0 0 1243.86 1192.28 12.30 o 23 0 0 1539.62 1482.48 35.79 o 24 0 0 1307.74 1235.42 10.94 o 25 0 0 765.05 747.00 8.50 o 26 0 0 265.37 261.53 15.15 o 1 1 0 371.35 354.35 2.80 o 2 1 0 1422.48 1322.62 8.58 o 3 1 0 2667.59 2439.60 34.68 o 4 1 0 3151.60 2873.29 40.00 o 5 1 0 2636.80 2396.02 52.02 o 6 1 0 1514.69 1408.64 37.59 o 7 1 0 517.82 455.28 18.91 o 8 1 0 33.61 36.84 3.48 o 9 1 0 63.47 51.63 2.94 o 10 1 0 3444.50 3671.87 101.19 o 11 1 0 1257.62 1188.72 38.19 o 12 1 0 1133.66 1085.83 26.03 o 13 1 0 774.24 742.38 16.59 o 14 1 0 341.87 316.82 10.88 o 15 1 0 56.02 55.76 2.39 o 16 1 0 10.54 10.74 2.45 o 17 1 0 139.21 134.05 5.26 o 18 1 0 310.76 300.68 7.28 o 19 1 0 447.37 451.62 8.47 o 20 1 0 138.10 126.93 5.67 o 21 1 0 186.85 194.60 5.78 o 22 1 0 87.92 96.97 2.86 o 23 1 0 14.79 17.56 0.89 o 24 1 0 1.38 0.66 1.51 o 25 1 0 26.38 20.38 1.29 o 26 1 0 52.74 43.53 2.16 o 0 2 0 70089.66 63729.81 271.27 o 1 2 0 9313.61 8763.63 104.44 o 2 2 0 4936.80 4568.47 22.41 o 3 2 0 1126.47 1015.86 20.80 o 4 2 0 72.44 69.81 3.64 o 5 2 0 2454.77 2316.68 23.58 o 6 2 0 6851.85 6521.06 89.41 o 7 2 0 10656.34 10492.53 54.49 o 8 2 0 11805.55 12153.92 69.26 o 9 2 0 9997.66 10531.36 270.80 o 10 2 0 803.68 794.57 66.19 o 11 2 0 978.61 1037.92 76.13 o 12 2 0 2.54 6.40 7.86 o 13 2 0 768.49 811.91 54.25 o 14 2 0 2381.52 2517.10 172.38 o 15 2 0 3541.59 3709.83 174.17 o 16 2 0 3569.15 3719.91 211.18 o 17 2 0 2568.96 2602.86 161.55 o 18 2 0 1217.94 1246.10 20.60 o 19 2 0 415.20 415.07 11.87 o 20 2 0 320.92 297.33 16.04 o 21 2 0 318.08 309.19 6.81 o 22 2 0 602.29 585.02 15.36 o 23 2 0 768.89 707.31 13.76 o 24 2 0 667.27 629.78 16.07 o 25 2 0 397.35 397.32 20.86 o 26 2 0 139.31 129.88 2.77 o 1 3 0 1499.84 1395.04 52.66 o 2 3 0 5330.60 5035.82 48.01 o 3 3 0 9475.14 8944.85 73.77 o 4 3 0 10948.27 10349.58 41.28 o 5 3 0 8968.34 8470.56 39.39 o 6 3 0 4958.00 4702.97 30.98 o 7 3 0 1496.38 1333.52 17.90 o 8 3 0 26.07 19.06 2.21 o 9 3 0 571.38 554.87 15.55 o 10 3 0 8889.44 9413.71 227.74 o 11 3 0 5041.45 5284.70 177.60 o 12 3 0 4703.46 5207.07 263.96 o 13 3 0 3221.36 3988.95 185.18 o 14 3 0 1426.28 1503.22 55.55 o 15 3 0 239.40 245.57 13.88 o 16 3 0 38.52 75.39 53.76 o 17 3 0 564.40 559.50 16.09 o 18 3 0 1280.25 1292.97 21.93 o 19 3 0 1854.71 1873.11 119.32 o 20 3 0 592.94 556.91 28.19 o 21 3 0 783.23 759.03 33.10 o 22 3 0 373.25 352.90 12.78 o 23 3 0 64.57 71.09 3.25 o 24 3 0 5.36 3.12 1.65 o 25 3 0 109.91 79.29 6.84 o 0 4 0 4543.79 4451.33 39.18 o 1 4 0 285.77 268.10 7.05 o 2 4 0 135.55 128.09 5.30 o 3 4 0 30.59 26.65 1.97 o 4 4 0 2.05 -3.34 3.34 o 5 4 0 84.57 104.35 9.28 o 6 4 0 263.78 249.88 9.30 o 7 4 0 490.47 476.74 29.62 o 8 4 0 651.67 664.26 15.46 o 9 4 0 649.97 623.05 20.56 o 10 4 0 7.60 2.31 7.17 o 11 4 0 53.76 60.53 4.56 o 12 4 0 2.83 2.42 9.92 o 13 4 0 19.19 25.82 9.25 o 14 4 0 93.83 133.68 22.47 o 15 4 0 163.50 167.14 19.85 o 16 4 0 204.49 206.23 12.93 o 17 4 0 166.04 172.61 12.70 o 18 4 0 83.77 89.99 5.17 o 19 4 0 41.50 45.00 4.53 o 20 4 0 39.75 37.39 2.48 o 21 4 0 10.55 12.91 1.20 o 22 4 0 21.56 25.26 1.46 o 23 4 0 39.27 37.74 2.48 o 1 5 0 738.89 732.91 13.84 o 2 5 0 2555.04 2560.33 25.97 o 3 5 0 4531.18 4436.64 35.45 o 4 5 0 5262.71 5254.09 40.06 o 5 5 0 4341.70 4234.85 93.39 o 6 5 0 2429.88 2464.65 49.62 o 7 5 0 752.04 688.96 17.41 o 8 5 0 14.68 33.66 15.83 o 9 5 0 300.77 318.69 14.05 o 10 5 0 4592.88 5020.79 57.77 o 11 5 0 2638.64 2697.74 46.27 o 12 5 0 2475.94 2594.78 50.95 o 13 5 0 1728.91 1890.90 81.51 o 14 5 0 793.25 965.60 47.73 o 15 5 0 140.73 164.35 9.70 o 16 5 0 17.51 18.31 3.37 o 17 5 0 309.00 312.81 8.68 o 18 5 0 730.51 730.85 32.51 o 19 5 0 1114.63 1018.07 45.94 o 20 5 0 277.91 250.33 11.64 o 21 5 0 450.81 446.43 32.19 o 22 5 0 234.07 209.90 8.17 o 0 6 0 160.01 151.45 11.90 o 1 6 0 443.99 424.33 15.12 o 2 6 0 265.18 272.48 12.51 o 3 6 0 67.66 70.52 4.56 o 4 6 0 1.30 1.92 4.85 o 5 6 0 88.87 96.17 14.65 o 6 6 0 234.03 236.69 11.01 o 7 6 0 294.63 308.59 17.58 o 8 6 0 237.27 242.45 13.26 o 9 6 0 142.44 149.58 8.88 o 10 6 0 169.00 138.79 8.20 o 11 6 0 26.31 20.87 4.94 o 12 6 0 1.55 -3.43 10.99 o 13 6 0 50.76 57.44 12.13 o 14 6 0 109.12 126.75 8.49 o 15 6 0 136.94 113.17 5.84 o 16 6 0 102.23 88.69 5.87 o 17 6 0 63.14 52.62 4.78 o 18 6 0 29.98 28.89 4.06 o 19 6 0 4.36 3.10 2.30 o 20 6 0 0.92 1.39 1.79 o 1 7 0 102.66 96.47 6.24 o 2 7 0 322.81 320.20 13.93 o 3 7 0 556.80 581.39 40.91 o 4 7 0 653.51 636.68 19.25 o 5 7 0 559.74 557.09 20.87 o 6 7 0 339.50 327.38 17.02 o 7 7 0 130.70 121.55 7.48 o 8 7 0 11.49 12.39 3.33 o 9 7 0 18.66 22.76 3.56 o 10 7 0 950.07 960.44 58.14 o 11 7 0 340.90 306.48 18.04 o 12 7 0 307.66 333.13 49.23 o 13 7 0 228.31 235.43 11.89 o 14 7 0 118.17 107.46 7.32 o 15 7 0 25.08 34.20 2.30 o 16 7 0 1.07 -0.93 3.37 o 17 7 0 42.66 37.81 1.94 o 0 8 0 637.48 496.71 18.52 o 1 8 0 331.45 263.10 9.86 o 2 8 0 183.53 163.13 8.05 o 3 8 0 44.15 36.82 2.70 o 4 8 0 1.69 -2.16 7.64 o 5 8 0 77.86 62.22 4.07 o 6 8 0 209.36 200.40 11.91 o 7 8 0 288.05 258.79 12.74 o 8 8 0 267.45 253.13 23.83 o 9 8 0 196.78 343.96 18.13 o 10 8 0 85.07 174.09 26.01 o 11 8 0 31.02 61.32 4.24 o 12 8 0 0.12 2.98 3.92 o 1 9 0 2.42 6.17 3.99 o 2 9 0 3.76 -1.34 8.79 o 3 9 0 4.35 -0.27 6.03 o -26 1 1 385.21 317.03 11.92 o -25 1 1 170.68 137.19 2.66 o -24 1 1 15.09 9.33 1.60 o -23 1 1 46.31 63.25 2.86 o -22 1 1 1125.12 1137.37 15.69 o -21 1 1 1615.27 1636.76 23.66 o -20 1 1 2385.23 2400.56 31.08 o -19 1 1 2434.70 2485.69 36.51 o -18 1 1 1739.53 1793.58 31.27 o -17 1 1 636.41 644.34 11.26 o -16 1 1 2.47 7.74 2.19 o -15 1 1 657.39 625.99 12.48 o -14 1 1 2438.29 2451.13 39.50 o -13 1 1 2984.01 2923.53 67.42 o -12 1 1 17890.11 19962.50 537.04 o -11 1 1 11547.77 12340.54 286.80 o -10 1 1 7146.44 7891.96 395.54 o -9 1 1 2337.93 2418.26 57.95 o -8 1 1 0.23 4.35 5.00 o -7 1 1 2685.76 2712.17 189.54 o -6 1 1 10231.90 10173.41 203.90 o -5 1 1 20104.66 20437.87 725.02 o -4 1 1 30895.80 32268.14 1342.30 o -3 1 1 68320.68 66573.13 2998.63 o -2 1 1 411.69 408.93 3.71 o -1 1 1 794.48 765.54 4.41 o 0 1 1 227.97 219.49 2.49 o 1 1 1 4359.23 3978.53 70.21 o 2 1 1 12319.41 10594.85 115.22 o 3 1 1 19957.97 18065.29 425.30 o 4 1 1 22463.11 21577.63 829.74 o 5 1 1 18540.77 18301.80 910.47 o 6 1 1 10007.24 9699.14 456.39 o 7 1 1 1909.85 1702.79 51.81 o 8 1 1 4.25 7.73 2.70 o 9 1 1 2585.09 2543.17 56.03 o 10 1 1 7781.83 8301.79 378.50 o 11 1 1 11437.45 12321.44 356.67 o 12 1 1 11510.41 12198.31 262.62 o 13 1 1 8148.11 8385.34 187.73 o 14 1 1 3733.60 3738.78 41.61 o 15 1 1 641.68 656.29 16.58 o 16 1 1 78.67 71.76 3.07 o 17 1 1 4625.16 4724.86 83.18 o 18 1 1 1504.19 1566.08 37.54 o 19 1 1 2467.31 2685.78 40.47 o 20 1 1 2385.64 2518.41 52.34 o 21 1 1 1531.87 1582.27 15.11 o 22 1 1 580.20 621.60 6.76 o 23 1 1 60.51 77.15 2.37 o 24 1 1 43.52 34.89 1.57 o 25 1 1 305.62 241.28 6.67 o -26 2 1 78.69 72.46 5.74 o -25 2 1 185.90 157.16 3.63 o -24 2 1 256.19 221.37 8.50 o -23 2 1 201.69 176.56 17.10 o -22 2 1 691.28 658.70 25.81 o -21 2 1 171.52 163.52 14.72 o -20 2 1 7.43 4.66 2.92 o -19 2 1 92.48 107.24 13.88 o 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298.39 250.15 5.79 o -1 3 1 207.52 190.38 5.22 o 0 3 1 30.55 28.73 1.98 o 1 3 1 750.74 713.11 13.40 o 2 3 1 2188.43 1991.25 16.20 o 3 3 1 3600.55 3377.35 31.03 o 4 3 1 4238.98 3885.26 39.17 o 5 3 1 3641.10 3342.79 25.99 o 6 3 1 1956.62 1827.30 21.04 o 7 3 1 322.05 327.21 20.64 o 8 3 1 0.99 -0.29 5.63 o 9 3 1 493.69 501.41 16.48 o 10 3 1 1484.26 1426.60 66.64 o 11 3 1 2261.95 2489.93 265.24 o 12 3 1 2355.66 2477.87 103.49 o 13 3 1 1766.69 1757.98 185.92 o 14 3 1 840.37 875.26 55.08 o 15 3 1 150.89 154.33 7.74 o 16 3 1 12.30 12.99 4.93 o 17 3 1 1097.45 1092.57 68.80 o 18 3 1 266.94 298.53 27.93 o 19 3 1 495.15 507.08 22.69 o 20 3 1 525.04 528.49 23.21 o 21 3 1 358.44 344.60 19.42 o 22 3 1 141.10 145.15 4.36 o 23 3 1 16.57 21.06 2.33 o 24 3 1 8.90 5.40 0.79 o -24 4 1 319.44 256.10 14.62 o -23 4 1 240.98 209.23 13.81 o -22 4 1 921.98 832.88 34.09 o -21 4 1 212.03 186.18 5.25 o -20 4 1 7.35 1.79 4.52 o -19 4 1 123.55 136.39 5.51 o -18 4 1 663.01 673.21 27.97 o -17 4 1 1495.52 1525.92 62.80 o -16 4 1 2206.59 2219.29 62.74 o -15 4 1 2358.63 2520.52 47.46 o -14 4 1 1844.48 2380.26 54.37 o -13 4 1 1205.63 1479.21 120.71 o -12 4 1 170.52 220.57 17.40 o -11 4 1 763.50 782.73 23.65 o -10 4 1 2433.38 2447.54 37.46 o -9 4 1 4445.05 4566.80 65.40 o -8 4 1 5767.43 5816.90 46.44 o -7 4 1 5351.57 5339.37 83.99 o -6 4 1 3331.17 3285.09 29.33 o -5 4 1 1017.41 1010.58 17.03 o -4 4 1 5.14 12.37 3.08 o -3 4 1 399.34 414.93 12.62 o -2 4 1 6000.03 5644.94 53.09 o -1 4 1 8329.40 7978.49 46.19 o 0 4 1 9642.84 9255.43 69.34 o 1 4 1 8040.76 7553.70 143.55 o 2 4 1 4486.90 4157.70 46.92 o 3 4 1 1146.45 1102.32 15.08 o 4 4 1 8.87 8.33 2.24 o 5 4 1 1476.18 1412.57 19.08 o 6 4 1 4716.34 4462.03 37.05 o 7 4 1 12792.42 12278.84 403.33 o 8 4 1 3851.18 3857.35 40.95 o 9 4 1 3677.04 3687.51 112.69 o 10 4 1 1855.87 1883.89 35.02 o 11 4 1 353.27 362.72 19.63 o 12 4 1 45.30 51.13 19.37 o 13 4 1 831.67 875.46 34.32 o 14 4 1 1905.68 2104.79 239.06 o 15 4 1 2512.61 2623.37 207.78 o 16 4 1 2321.46 2394.81 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