#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2004299.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_2004299_Fobs loop_ _publ_author_name 'Blake, A. J.' 'Radek, C.' 'Schr\"oder, M.' _publ_section_title ; Redetermination of the Structures of 1,4,7-Trioxa-10,13-dithiacyclopentadecane and 1,4,7,10-Tetraoxa-13,16-dithiacyclooctadecane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2668 _journal_page_last 2671 _journal_volume 51 _journal_year 1995 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 640.00 _[local]_cod_data_source_file na118918s2o4sup3.hkl _[local]_cod_data_source_block 18s2o4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' #1051 CR335 18S2O4 298K C2/c CR/MS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1465.61 1477.41 6.77 o 4 0 0 29022.85 25419.42 113.32 o 6 0 0 279.60 216.84 4.06 o 8 0 0 1665.94 1565.08 11.71 o 10 0 0 89.35 97.09 3.73 o 12 0 0 683.14 645.59 10.75 o 14 0 0 120.15 123.09 5.39 o 1 1 0 3719.38 6286.72 23.58 x 3 1 0 21367.74 19901.68 88.99 o 5 1 0 173.60 200.52 3.73 o 7 1 0 1369.39 1152.05 9.36 o 9 1 0 26.05 38.81 2.06 o 11 1 0 1412.89 1326.76 13.87 o 13 1 0 205.50 203.45 7.77 o 15 1 0 231.27 253.41 10.47 o 0 2 0 2952.01 2960.46 12.61 o 2 2 0 3239.55 2931.42 13.09 o 4 2 0 3131.09 2925.61 14.19 o 6 2 0 52.97 47.95 2.38 o 8 2 0 110.23 118.62 4.84 o 10 2 0 4.85 -1.27 4.59 o 12 2 0 11.46 3.41 5.62 o 14 2 0 7.49 8.39 3.01 o 1 3 0 245.55 255.53 3.90 o 3 3 0 2776.05 2430.24 12.74 o 5 3 0 104.03 96.44 3.97 o 7 3 0 7901.92 6907.58 32.15 o 9 3 0 775.92 691.81 9.42 o 11 3 0 821.74 765.88 11.08 o 13 3 0 2.31 5.15 5.70 o 15 3 0 108.54 105.40 4.75 o 0 4 0 6615.24 6639.77 27.51 o 2 4 0 326.22 286.69 4.78 o 4 4 0 17405.99 16414.05 69.49 o 6 4 0 561.35 491.49 7.41 o 8 4 0 3781.92 3234.81 20.71 o 10 4 0 163.70 145.28 6.34 o 12 4 0 253.95 205.50 8.41 o 14 4 0 182.87 174.91 6.34 o 1 5 0 122.41 137.23 4.52 o 3 5 0 493.32 469.32 6.61 o 5 5 0 335.11 328.95 6.36 o 7 5 0 2222.62 1856.48 15.22 o 9 5 0 148.61 126.87 6.18 o 11 5 0 258.23 222.42 8.33 o 13 5 0 47.94 45.87 3.56 o 0 6 0 1945.33 2001.68 14.17 o 2 6 0 389.84 390.88 6.84 o 4 6 0 121.79 113.47 3.65 o 6 6 0 209.92 203.06 6.43 o 8 6 0 17.38 18.85 2.53 o 10 6 0 18.86 20.51 3.01 o 12 6 0 75.56 77.41 3.72 o 1 7 0 207.13 230.85 6.82 o 3 7 0 504.76 462.77 8.52 o 5 7 0 4.69 5.94 5.15 o 7 7 0 507.89 472.64 9.62 o 9 7 0 1.02 7.36 5.78 o 11 7 0 375.83 335.55 10.88 o 0 8 0 2663.83 2510.62 19.95 o 2 8 0 2.15 4.67 3.17 o 4 8 0 752.00 668.44 10.92 o 6 8 0 10.74 7.05 5.78 o 8 8 0 29.65 22.65 3.25 o 10 8 0 43.77 41.03 3.64 o 1 9 0 203.78 200.68 8.09 o 3 9 0 74.23 53.48 3.41 o 5 9 0 3.94 9.90 6.26 o 7 9 0 10.62 10.22 3.25 o 9 9 0 11.68 11.80 3.56 o 0 10 0 136.93 163.77 6.02 o 2 10 0 9.79 6.41 6.97 o 4 10 0 70.94 95.87 4.60 o 6 10 0 2.47 5.54 7.36 o 1 11 0 8.96 2.93 7.52 o 3 11 0 64.26 72.17 4.04 o -15 1 1 73.36 88.26 4.28 o -13 1 1 532.49 566.04 11.06 o -11 1 1 387.79 355.29 8.50 o -9 1 1 1811.68 1876.21 13.82 o -7 1 1 2264.78 2339.97 13.75 o -5 1 1 1422.86 1650.40 9.62 o -3 1 1 12036.00 13493.76 63.02 o -1 1 1 28.61 21.02 1.03 o 1 1 1 3608.83 3207.86 14.81 o 3 1 1 2629.99 2487.37 12.00 o 5 1 1 419.24 388.98 5.02 o 7 1 1 1106.76 1109.23 9.71 o 9 1 1 281.08 254.60 6.35 o 11 1 1 245.70 239.97 7.86 o 13 1 1 24.42 28.28 3.09 o -16 2 1 167.61 176.87 7.77 o -14 2 1 109.98 109.77 4.99 o -12 2 1 363.29 366.29 9.45 o -10 2 1 6.23 5.94 2.69 o -8 2 1 981.07 1020.58 9.78 o -6 2 1 934.30 984.98 8.12 o -4 2 1 1699.10 1725.00 9.69 o -2 2 1 18669.88 19604.34 86.96 o 0 2 1 14122.97 13490.33 55.80 o 2 2 1 8513.21 7658.85 32.99 o 4 2 1 6578.27 5888.08 25.02 o 6 2 1 851.04 697.19 7.53 o 8 2 1 798.89 802.97 9.10 o 10 2 1 91.34 88.21 4.12 o 12 2 1 5.23 8.08 5.54 o 14 2 1 60.45 58.70 3.88 o -15 3 1 36.90 44.59 4.04 o -13 3 1 12.99 16.08 3.33 o -11 3 1 702.72 691.70 11.00 o -9 3 1 143.28 166.95 6.58 o -7 3 1 2934.58 2993.26 17.41 o -5 3 1 2017.78 2240.35 12.91 o -3 3 1 4259.89 4843.12 20.73 o -1 3 1 4.20 3.33 1.35 o 1 3 1 822.47 776.12 6.28 o 3 3 1 13.97 25.58 1.58 o 5 3 1 27.44 25.19 1.82 o 7 3 1 2.87 -8.08 4.36 o 9 3 1 0.30 4.91 4.51 o 11 3 1 67.21 70.91 3.33 o 13 3 1 2.54 4.20 3.09 o -14 4 1 50.76 54.74 3.88 o -12 4 1 87.69 95.97 4.52 o -10 4 1 105.80 112.87 4.91 o -8 4 1 81.95 98.04 4.20 o -6 4 1 1636.65 1831.26 13.01 o -4 4 1 16.78 12.75 1.90 o -2 4 1 1130.32 1319.78 9.12 o 0 4 1 382.22 434.47 5.42 o 2 4 1 2257.63 2185.05 12.94 o 4 4 1 1349.21 1346.42 10.64 o 6 4 1 169.56 136.31 5.24 o 8 4 1 7.15 7.52 4.91 o 10 4 1 98.34 93.60 4.44 o 12 4 1 9.34 9.03 6.10 o -13 5 1 231.46 267.95 10.15 o -11 5 1 195.40 207.81 8.57 o -9 5 1 1615.22 1709.33 16.15 o -7 5 1 1587.22 1702.89 14.25 o -5 5 1 1382.22 1423.25 11.75 o -3 5 1 481.59 470.60 6.69 o -1 5 1 1963.90 1956.61 12.61 o 1 5 1 126.75 125.41 4.44 o 3 5 1 8.34 8.39 1.90 o 5 5 1 611.85 516.49 7.97 o 7 5 1 475.43 444.92 8.43 o 9 5 1 84.64 62.92 3.17 o 11 5 1 204.93 214.06 8.25 o 13 5 1 8.30 5.54 6.97 o -12 6 1 213.74 239.76 9.91 o -10 6 1 119.63 124.69 5.39 o -8 6 1 34.22 37.15 3.01 o -6 6 1 326.14 337.89 7.47 o -4 6 1 818.17 834.06 9.75 o -2 6 1 694.24 656.58 8.30 o 0 6 1 866.85 851.58 9.12 o 2 6 1 1223.33 1085.89 10.52 o 4 6 1 1399.99 1350.47 12.45 o 6 6 1 50.47 40.88 2.77 o 8 6 1 47.00 44.84 2.77 o 10 6 1 102.37 91.85 4.12 o 12 6 1 1.16 -4.36 6.89 o -11 7 1 32.85 32.95 3.96 o -9 7 1 4.52 6.02 3.09 o -7 7 1 173.25 192.32 7.61 o -5 7 1 213.55 258.75 7.62 o -3 7 1 19.32 17.50 2.77 o -1 7 1 54.62 35.50 2.77 o 1 7 1 644.72 618.88 9.40 o 3 7 1 6.10 7.92 2.53 o 5 7 1 34.09 36.52 2.61 o 7 7 1 21.30 24.24 2.85 o 9 7 1 40.86 30.34 3.25 o 11 7 1 3.25 8.79 6.89 o -10 8 1 111.92 129.26 6.18 o -8 8 1 53.52 63.14 3.64 o -6 8 1 157.47 180.23 7.93 o -4 8 1 0.74 5.86 6.18 o -2 8 1 1343.00 1414.00 14.91 o 0 8 1 185.21 204.09 7.93 o 2 8 1 324.43 334.73 8.34 o 4 8 1 51.13 63.14 3.64 o 6 8 1 109.37 95.98 4.99 o 8 8 1 127.11 127.93 5.47 o 10 8 1 10.53 10.85 7.21 o -9 9 1 136.41 168.99 6.98 o -7 9 1 46.56 47.69 3.72 o -5 9 1 312.56 354.91 9.92 o -3 9 1 278.36 291.67 9.29 o -1 9 1 0.04 6.34 3.17 o 1 9 1 35.14 32.32 3.25 o 3 9 1 152.04 150.24 5.71 o 5 9 1 22.88 24.00 3.25 o 7 9 1 60.67 61.79 3.72 o -6 10 1 2.14 -9.42 7.60 o -4 10 1 4.62 10.85 6.81 o -2 10 1 69.35 60.85 3.64 o 0 10 1 79.10 74.72 3.64 o 2 10 1 24.94 27.40 3.41 o 4 10 1 8.03 10.85 3.33 o 6 10 1 36.55 32.00 3.80 o -3 11 1 11.83 10.85 3.80 o -1 11 1 8.94 7.13 7.52 o 1 11 1 22.48 17.50 3.80 o -16 0 2 97.63 120.77 5.78 o -14 0 2 0.49 1.66 3.25 o -12 0 2 363.12 380.59 8.42 o -10 0 2 288.68 301.89 6.83 o -8 0 2 642.87 862.34 8.15 o -6 0 2 4742.29 4968.79 21.44 o -4 0 2 57926.59 59460.44 264.63 o -2 0 2 18908.91 21435.84 87.23 o 0 0 2 7795.41 7671.44 34.24 o 2 0 2 10.91 9.98 1.19 o 4 0 2 43.81 50.00 2.06 o 6 0 2 1719.67 1711.95 12.22 o 8 0 2 349.76 352.30 6.76 o 10 0 2 589.40 643.27 10.43 o 12 0 2 270.37 310.98 8.97 o 14 0 2 1.65 -4.99 7.36 o -15 1 2 49.25 40.00 3.80 o -13 1 2 285.43 276.96 8.73 o -11 1 2 26.77 16.48 2.61 o -9 1 2 481.70 471.89 7.09 o -7 1 2 5041.90 5561.22 24.65 o -5 1 2 7171.95 7618.40 33.26 o -3 1 2 3394.33 3599.74 16.97 o -1 1 2 426.87 395.02 3.62 o 1 1 2 326.44 346.11 3.91 o 3 1 2 77.19 100.48 3.09 o 5 1 2 271.02 230.44 4.61 o 7 1 2 80.92 110.81 4.60 o 9 1 2 1194.70 1165.61 12.65 o 11 1 2 0.71 -4.75 5.38 o 13 1 2 77.89 86.76 3.96 o -16 2 2 3.90 1.82 7.92 o -14 2 2 78.52 89.38 4.04 o -12 2 2 2.68 -4.36 6.02 o -10 2 2 189.70 191.23 6.43 o -8 2 2 46.91 48.33 2.06 o -6 2 2 248.50 257.09 4.53 o -4 2 2 394.53 445.75 4.79 o -2 2 2 1674.50 1765.40 9.27 o 0 2 2 4047.51 3861.88 16.45 o 2 2 2 3256.60 3049.76 14.64 o 4 2 2 220.27 227.79 4.45 o 6 2 2 107.04 91.90 4.52 o 8 2 2 239.41 213.52 6.35 o 10 2 2 2.57 5.31 5.31 o 12 2 2 2.32 -6.97 5.86 o -15 3 2 73.47 73.29 4.20 o -13 3 2 175.08 187.71 8.41 o -11 3 2 1684.81 1718.55 15.77 o -9 3 2 3104.49 3211.85 19.90 o -7 3 2 18.43 16.08 1.98 o -5 3 2 2038.61 1986.21 11.78 o -3 3 2 3.81 3.80 2.77 o -1 3 2 2462.45 2236.65 11.64 o 1 3 2 1875.63 1908.93 10.97 o 3 3 2 62.70 66.42 2.69 o 5 3 2 1686.52 1556.58 11.80 o 7 3 2 7.33 6.57 2.22 o 9 3 2 111.73 105.42 4.12 o 11 3 2 0.41 2.93 5.54 o 13 3 2 53.08 65.20 3.72 o -14 4 2 120.74 130.46 5.87 o -12 4 2 3.15 9.27 3.09 o -10 4 2 12.93 13.62 3.17 o -8 4 2 271.09 314.54 7.07 o -6 4 2 0.23 1.58 3.80 o -4 4 2 48.42 55.95 2.62 o -2 4 2 2066.35 1913.83 11.62 o 0 4 2 5240.69 5473.25 24.39 o 2 4 2 12435.47 11417.41 52.27 o 4 4 2 1441.90 1318.02 11.04 o 6 4 2 457.04 359.00 7.16 o 8 4 2 144.70 127.66 6.11 o 10 4 2 28.10 25.66 3.01 o 12 4 2 60.45 56.09 3.41 o -15 5 2 0.48 2.14 7.84 o -13 5 2 0.33 3.01 7.36 o -11 5 2 287.11 324.51 8.89 o -9 5 2 44.15 41.27 3.01 o -7 5 2 90.32 90.68 3.73 o -5 5 2 36.37 65.04 3.25 o -3 5 2 67.73 81.24 2.93 o -1 5 2 2.70 6.57 1.74 o 1 5 2 1267.17 1307.54 10.62 o 3 5 2 365.11 421.40 6.76 o 5 5 2 507.62 398.16 7.48 o 7 5 2 214.51 204.31 6.74 o 9 5 2 6.39 -3.56 5.86 o 11 5 2 81.04 65.53 3.64 o -14 6 2 6.75 8.32 3.96 o -12 6 2 21.93 20.67 3.72 o -10 6 2 0.64 -9.58 6.26 o -8 6 2 0.36 4.83 5.54 o -6 6 2 174.50 170.56 6.35 o -4 6 2 122.11 147.25 5.55 o -2 6 2 1485.45 1564.07 12.56 o 0 6 2 111.00 113.70 5.07 o 2 6 2 415.74 438.51 7.56 o 4 6 2 24.27 19.41 2.46 o 6 6 2 273.32 292.36 7.62 o 8 6 2 2.66 -7.52 5.94 o 10 6 2 95.06 99.61 4.99 o -13 7 2 128.50 137.20 6.66 o -11 7 2 38.05 39.29 3.64 o -9 7 2 406.68 413.07 10.17 o -7 7 2 232.19 227.82 7.70 o -5 7 2 1123.43 1108.26 12.64 o -3 7 2 104.82 115.50 4.52 o -1 7 2 495.70 492.30 8.75 o 1 7 2 0.60 6.34 2.45 o 3 7 2 6.75 8.16 2.53 o 5 7 2 122.42 139.76 6.58 o 7 7 2 0.53 -5.38 5.70 o 9 7 2 225.97 214.16 9.12 o -12 8 2 78.90 86.44 4.67 o -10 8 2 0.14 -1.50 7.13 o -8 8 2 9.28 7.21 6.41 o -6 8 2 163.61 166.13 7.69 o -4 8 2 335.34 339.68 8.74 o -2 8 2 258.32 229.07 8.02 o 0 8 2 98.66 100.82 4.52 o 2 8 2 32.06 32.79 2.77 o 4 8 2 6.62 11.01 2.85 o 6 8 2 46.57 54.03 3.41 o 8 8 2 37.18 31.29 3.56 o -9 9 2 4.86 1.43 7.36 o -7 9 2 5.71 -4.91 7.05 o -5 9 2 35.41 46.89 3.56 o -3 9 2 79.16 84.15 4.44 o -1 9 2 53.17 52.52 3.25 o 1 9 2 15.09 9.66 6.49 o 3 9 2 68.22 59.90 3.49 o 5 9 2 0.24 0.16 6.26 o 7 9 2 35.58 31.52 3.56 o -8 10 2 0.91 3.01 7.68 o -6 10 2 4.23 7.13 3.56 o -4 10 2 16.26 17.82 3.41 o -2 10 2 65.35 82.79 4.44 o 0 10 2 8.47 2.45 6.73 o 2 10 2 124.40 142.83 5.79 o 4 10 2 0.91 10.29 6.97 o -3 11 2 4.74 -1.74 7.68 o -1 11 2 3.02 0.63 7.21 o 1 11 2 13.49 -2.77 8.00 o -17 1 3 0.18 5.46 8.00 o -15 1 3 166.09 161.51 5.95 o -13 1 3 18.32 20.91 3.01 o -11 1 3 1467.12 1505.43 13.43 o -9 1 3 902.14 869.77 8.89 o -7 1 3 7735.89 8362.88 38.91 o -5 1 3 3835.41 4135.16 18.04 o -3 1 3 13742.05 14405.14 60.51 o -1 1 3 38.79 46.29 1.98 o 1 1 3 3870.67 3723.62 16.98 o 3 1 3 113.04 149.77 3.73 o 5 1 3 766.83 783.29 8.23 o 7 1 3 12.31 17.34 1.98 o 9 1 3 431.67 442.65 8.98 o 11 1 3 1.07 -0.55 5.70 o 13 1 3 120.79 137.50 6.26 o -16 2 3 14.41 20.59 3.72 o -14 2 3 572.08 573.03 11.54 o -12 2 3 20.98 13.39 2.85 o -10 2 3 1332.54 1407.27 12.53 o -8 2 3 10.96 9.42 1.90 o -6 2 3 872.28 870.68 7.47 o -4 2 3 2923.76 3263.38 15.19 o -2 2 3 2087.18 2259.81 11.36 o 0 2 3 6458.62 6288.47 25.56 o 2 2 3 3277.25 3093.39 15.75 o 4 2 3 2029.57 1997.56 13.09 o 6 2 3 1496.42 1452.34 12.39 o 8 2 3 296.06 326.03 7.46 o 10 2 3 123.59 115.41 4.84 o 12 2 3 98.85 128.30 5.63 o -15 3 3 98.13 104.53 4.83 o -13 3 3 104.33 100.97 4.76 o -11 3 3 859.27 876.24 11.34 o -9 3 3 43.70 34.62 2.46 o -7 3 3 2117.64 2298.28 14.17 o -5 3 3 388.06 451.84 5.58 o -3 3 3 395.42 418.11 5.02 o -1 3 3 700.42 745.37 6.50 o 1 3 3 2273.95 2070.48 12.30 o 3 3 3 229.94 184.52 4.53 o 5 3 3 1351.55 1209.07 11.01 o 7 3 3 32.82 35.25 2.46 o 9 3 3 293.72 298.63 8.18 o 11 3 3 56.65 62.11 3.41 o -16 4 3 15.25 15.21 4.04 o -14 4 3 28.33 29.94 3.72 o -12 4 3 25.59 23.84 3.25 o -10 4 3 62.12 74.09 3.41 o -8 4 3 10.33 3.25 4.59 o -6 4 3 24.90 31.61 1.90 o -4 4 3 135.21 128.14 4.21 o -2 4 3 1.60 3.80 1.58 o 0 4 3 340.96 355.24 5.65 o 2 4 3 8.86 12.99 1.82 o 4 4 3 2.05 5.15 1.90 o 6 4 3 11.18 14.18 2.38 o 8 4 3 19.86 18.77 2.53 o 10 4 3 10.50 10.85 2.93 o 12 4 3 0.01 -9.03 7.13 o -15 5 3 107.88 112.30 5.31 o -13 5 3 0.99 6.26 6.73 o -11 5 3 1131.55 1175.35 13.99 o -9 5 3 93.48 101.61 4.44 o -7 5 3 1681.85 1721.04 13.79 o -5 5 3 367.15 359.44 6.36 o -3 5 3 1434.77 1516.07 11.45 o -1 5 3 1319.58 1368.79 10.95 o 1 5 3 253.38 248.61 5.64 o 3 5 3 10.18 2.53 4.28 o 5 5 3 599.79 570.80 9.08 o 7 5 3 23.92 19.80 2.69 o 9 5 3 353.33 335.63 9.45 o 11 5 3 0.43 -3.56 6.49 o -14 6 3 244.86 272.72 11.11 o -12 6 3 105.31 108.10 5.55 o -10 6 3 103.06 116.91 4.76 o -8 6 3 35.61 38.97 3.01 o -6 6 3 429.70 420.67 8.27 o -4 6 3 261.49 250.39 6.59 o -2 6 3 394.44 398.95 7.16 o 0 6 3 846.05 905.96 10.07 o 2 6 3 681.26 636.52 9.25 o 4 6 3 424.38 378.74 8.11 o 6 6 3 160.77 143.45 6.58 o 8 6 3 92.74 90.74 4.44 o 10 6 3 10.80 12.83 3.48 o -13 7 3 7.10 10.77 7.76 o -11 7 3 0.02 -1.43 6.73 o -9 7 3 176.48 182.72 8.01 o -7 7 3 11.24 10.93 2.93 o -5 7 3 54.94 50.87 3.09 o -3 7 3 485.12 500.45 8.91 o -1 7 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