#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180949 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202905.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_2202905_Fobs loop_ _publ_author_name 'Fainerman-Melnikova, Marina' 'Lindoy, Leonard F.' 'McMurtrie, John C.' 'Setzer, William N.' _publ_section_title ; (1,4,7,11,14,17-Hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I) nitrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m880 _journal_page_last m882 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 125.907 _cell_angle_gamma 90.000 _cell_length_a 13.9329 _cell_length_b 19.4011 _cell_length_c 11.8506 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file su6047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lflj15x in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.72 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 73898.18 79131.80 1038.70 o 4 0 0 39596.04 41742.25 545.91 o 6 0 0 11920.73 11871.03 157.66 o 8 0 0 5835.63 6058.85 144.63 o 10 0 0 781.05 784.39 24.21 o 12 0 0 5524.59 5437.21 101.08 o 14 0 0 2909.61 2927.26 65.49 o 1 1 0 49903.02 47303.10 654.22 o 3 1 0 128.73 637.12 10.04 o 5 1 0 3598.62 3598.91 33.34 o 7 1 0 1764.45 1901.60 22.74 o 9 1 0 2762.51 2930.49 41.75 o 11 1 0 3048.63 2965.24 42.97 o 13 1 0 2923.50 2912.15 44.84 o 15 1 0 199.47 227.77 24.89 o 0 2 0 44002.30 43345.06 690.15 o 2 2 0 122.59 149.93 7.92 o 4 2 0 59879.14 59986.79 868.11 o 6 2 0 7981.50 7571.41 67.39 o 8 2 0 15572.84 15400.53 174.85 o 10 2 0 8185.93 7684.21 93.41 o 12 2 0 1532.30 1614.58 28.82 o 14 2 0 489.47 462.45 15.93 o 1 3 0 7302.29 7103.40 75.20 o 3 3 0 13981.53 15075.61 139.06 o 5 3 0 12470.05 13503.62 152.75 o 7 3 0 6253.42 6811.73 66.55 o 9 3 0 17796.99 17209.70 195.64 o 11 3 0 1291.59 1284.66 24.06 o 13 3 0 757.12 733.73 19.05 o 0 4 0 7606.17 9994.87 131.98 o 2 4 0 66622.55 71900.29 662.80 o 4 4 0 34940.43 34049.79 313.25 o 6 4 0 1829.06 2072.77 23.15 o 8 4 0 27570.99 26044.55 262.50 o 10 4 0 21978.76 21266.97 240.77 o 12 4 0 2501.84 2604.53 71.70 o 14 4 0 368.03 529.46 20.23 o 1 5 0 223.87 623.03 14.79 o 3 5 0 14298.66 15394.86 148.52 o 5 5 0 2376.72 2129.87 23.32 o 7 5 0 2949.63 3258.53 40.74 o 9 5 0 40676.59 38102.14 421.66 o 11 5 0 6219.65 6035.91 92.27 o 13 5 0 1404.69 1343.92 31.96 o 0 6 0 37551.02 38718.34 534.58 o 2 6 0 51000.74 52360.71 387.47 o 4 6 0 2442.84 2568.64 27.29 o 6 6 0 5180.04 5184.56 51.81 o 8 6 0 14662.38 14175.42 146.55 o 10 6 0 2933.63 3070.85 43.58 o 12 6 0 3024.28 3149.38 72.33 o 14 6 0 31.47 130.75 12.67 o 1 7 0 57236.20 55502.47 607.47 o 3 7 0 7965.63 7872.68 74.95 o 5 7 0 4663.12 4415.76 44.68 o 7 7 0 680.38 731.41 13.22 o 9 7 0 906.68 912.43 18.44 o 11 7 0 100.99 327.60 12.47 o 13 7 0 3834.44 3861.79 66.14 o 0 8 0 52294.42 50470.84 818.01 o 2 8 0 17505.82 17837.11 152.74 o 4 8 0 7475.80 8045.52 77.26 o 6 8 0 5910.02 6455.10 64.01 o 8 8 0 3929.82 3860.03 45.68 o 10 8 0 3.90 2.71 5.04 o 12 8 0 5503.02 5361.20 87.15 o 14 8 0 718.09 774.91 45.60 o 1 9 0 69102.31 67816.83 622.88 o 3 9 0 1885.69 2400.51 29.99 o 5 9 0 14010.94 13859.83 130.80 o 7 9 0 10438.39 9926.42 104.85 o 9 9 0 2190.00 2307.84 37.51 o 11 9 0 514.73 560.23 18.96 o 13 9 0 2872.02 3040.51 62.99 o 0 10 0 52499.94 51944.70 674.89 o 2 10 0 2953.07 2701.14 26.71 o 4 10 0 4351.60 4485.49 47.81 o 6 10 0 19.35 19.34 3.69 o 8 10 0 5812.75 5549.12 63.02 o 10 10 0 2385.09 2335.88 58.13 o 12 10 0 2375.21 2273.10 91.74 o 1 11 0 5490.06 5486.69 58.99 o 3 11 0 5161.75 5314.43 49.14 o 5 11 0 389.16 345.33 6.98 o 7 11 0 101.77 213.42 8.58 o 9 11 0 11106.31 11099.61 185.86 o 11 11 0 2863.92 2841.45 51.28 o 13 11 0 66.46 61.70 20.29 o 0 12 0 6773.83 7184.33 99.50 o 2 12 0 338.03 347.02 7.85 o 4 12 0 16857.78 17078.35 160.55 o 6 12 0 1279.05 1172.71 14.35 o 8 12 0 16587.07 16288.14 191.64 o 10 12 0 11008.04 10883.83 152.66 o 12 12 0 372.84 438.75 23.21 o 1 13 0 61.92 184.56 6.15 o 3 13 0 5732.53 5709.59 57.81 o 5 13 0 6921.27 6329.68 54.48 o 7 13 0 3169.51 3216.55 33.13 o 9 13 0 13332.96 12666.40 212.79 o 11 13 0 1711.59 1880.27 48.51 o 0 14 0 8823.34 8448.97 196.19 o 2 14 0 1514.16 1393.96 20.77 o 4 14 0 7325.97 7237.06 79.94 o 6 14 0 17.23 12.70 3.77 o 8 14 0 2304.73 2154.82 41.08 o 10 14 0 4143.80 3729.22 204.66 o 12 14 0 392.53 405.34 32.63 o 1 15 0 16906.91 15966.29 187.39 o 3 15 0 130.44 487.15 23.88 o 5 15 0 15.67 48.33 5.50 o 7 15 0 53.60 64.78 9.73 o 9 15 0 237.26 352.22 18.53 o 11 15 0 29.95 91.86 16.10 o 0 16 0 41945.48 41312.15 663.33 o 2 16 0 4027.31 4068.74 55.62 o 4 16 0 183.18 321.49 12.17 o 6 16 0 1451.75 1449.79 31.94 o 8 16 0 1023.91 1023.93 33.35 o 10 16 0 366.86 307.87 28.24 o 1 17 0 8710.53 8179.43 102.24 o 3 17 0 267.30 321.88 12.41 o 5 17 0 377.75 346.89 15.61 o 7 17 0 236.25 268.44 18.19 o 9 17 0 270.67 336.22 20.77 o 0 18 0 15320.71 14950.46 251.81 o 2 18 0 3665.77 3732.80 98.93 o 4 18 0 1981.27 1974.09 33.42 o 6 18 0 1064.19 1081.38 43.71 o 8 18 0 1362.92 1391.86 41.60 o 1 19 0 40.59 68.77 7.83 o 3 19 0 58.35 162.84 10.26 o 5 19 0 328.03 404.98 21.78 o 7 19 0 341.22 382.86 23.22 o 9 19 0 2555.13 2636.13 90.56 o 0 20 0 630.89 658.03 24.95 o 2 20 0 4.20 7.47 6.93 o 4 20 0 1834.81 1735.80 37.98 o 6 20 0 157.54 229.58 32.63 o 8 20 0 4966.02 5238.07 107.25 o 1 21 0 1005.64 1021.76 22.79 o 3 21 0 978.39 1281.85 31.80 o 5 21 0 34.45 88.47 11.65 o 7 21 0 1.06 34.08 13.16 o 0 22 0 3793.59 3567.43 75.91 o 2 22 0 930.27 982.75 27.64 o 4 22 0 759.16 762.24 36.06 o 6 22 0 36.05 21.87 12.27 o 1 23 0 189.55 210.45 14.88 o 3 23 0 29.26 15.22 8.98 o 5 23 0 164.99 176.52 14.60 o 0 24 0 4910.18 4974.30 152.47 o 2 24 0 303.57 307.56 17.73 o 4 24 0 8.80 32.03 12.51 o 1 25 0 5177.50 5491.12 166.49 o 3 25 0 3.33 97.06 15.34 o -14 0 1 7.73 99.05 22.38 o -12 0 1 399.17 524.12 21.02 o -10 0 1 1298.42 1221.67 30.84 o -8 0 1 18611.76 17739.43 282.07 o -6 0 1 7693.16 7919.97 106.59 o -4 0 1 22610.60 22309.81 361.10 o -2 0 1 2.96 -1.77 1.77 o 0 0 1 12.43 -3.97 3.97 o 2 0 1 32645.12 32788.25 377.88 o 4 0 1 8690.67 8551.15 114.05 o 6 0 1 2970.37 2839.46 42.78 o 8 0 1 1486.29 1860.07 39.90 o 10 0 1 1942.16 1868.09 78.75 o 12 0 1 4958.08 4696.74 90.76 o -15 1 1 259.97 304.00 14.07 o -13 1 1 380.60 647.56 21.58 o -11 1 1 246.85 410.39 12.56 o -9 1 1 36.58 252.04 9.42 o -7 1 1 11676.67 10963.65 112.86 o -5 1 1 982.17 1902.66 29.11 o -3 1 1 213.15 937.16 16.00 o 1 1 1 2489.38 4964.37 52.50 o 3 1 1 9406.17 11947.31 110.97 o 7 1 1 1056.80 1462.03 18.19 o 9 1 1 134.49 82.91 6.79 o 11 1 1 2590.02 2596.11 39.55 o 13 1 1 2.83 58.14 8.28 o -14 2 1 2465.46 2289.08 61.25 o -12 2 1 285.01 282.93 11.41 o -10 2 1 11.25 23.42 5.41 o -8 2 1 996.84 1006.50 17.74 o -6 2 1 13.87 23.92 8.26 o -4 2 1 528.18 586.15 7.79 o -2 2 1 184.55 111.66 3.54 o 0 2 1 168.55 150.92 4.51 o 2 2 1 14898.07 16186.80 148.89 o 4 2 1 35.36 -2.30 2.30 o 6 2 1 71.70 65.17 3.37 o 8 2 1 77.53 153.85 7.90 o 10 2 1 1274.83 1171.25 22.19 o 12 2 1 151.35 164.09 11.05 o 14 2 1 42.87 15.69 14.43 o -15 3 1 215.04 292.13 15.92 o -13 3 1 929.92 1006.70 30.16 o -11 3 1 669.81 794.25 17.79 o -9 3 1 458.37 1401.48 23.17 o -7 3 1 8.66 358.89 8.82 o -5 3 1 11426.82 11796.61 110.22 o -3 3 1 116.60 763.13 13.80 o -1 3 1 3021.80 3078.73 29.63 o 1 3 1 13474.51 14645.26 135.47 o 3 3 1 3309.03 4387.68 44.93 o 5 3 1 2821.54 3025.08 31.48 o 7 3 1 3782.20 3598.73 37.96 o 9 3 1 6.99 154.20 17.89 o 11 3 1 357.73 350.23 12.65 o 13 3 1 549.09 645.79 22.15 o -14 4 1 402.15 413.29 15.26 o -12 4 1 85.77 89.73 8.09 o -10 4 1 907.08 798.43 18.72 o -8 4 1 5471.85 5624.82 61.63 o -6 4 1 11937.76 12442.18 116.67 o -4 4 1 2.54 46.74 4.37 o -2 4 1 439.31 691.26 11.34 o 0 4 1 205.11 181.44 3.79 o 2 4 1 82700.81 84609.83 777.96 o 4 4 1 1167.89 1104.76 17.37 o 6 4 1 1454.81 1575.04 19.00 o 8 4 1 490.34 527.31 13.74 o 10 4 1 872.19 814.77 18.07 o 12 4 1 2431.56 2631.77 55.36 o 14 4 1 76.55 58.98 17.99 o -15 5 1 3.08 -4.39 12.76 o -13 5 1 1978.80 2131.38 35.68 o -11 5 1 1200.28 1855.38 30.67 o -9 5 1 834.54 2609.10 51.52 o -7 5 1 3404.95 3177.36 33.45 o -5 5 1 3233.71 3705.96 37.40 o -3 5 1 4147.29 4408.02 39.66 o -1 5 1 7593.75 7206.93 81.66 o 1 5 1 41135.50 40809.29 334.08 o 3 5 1 21909.95 24147.19 221.98 o 5 5 1 686.31 693.25 10.50 o 7 5 1 5261.60 4907.81 64.73 o 9 5 1 96.14 568.38 14.59 o 11 5 1 997.63 929.79 24.41 o 13 5 1 143.76 261.73 15.89 o -14 6 1 96.80 85.06 9.58 o -12 6 1 120.59 151.01 9.70 o -10 6 1 22.44 17.83 5.50 o -8 6 1 983.46 1077.81 16.95 o -6 6 1 192.19 203.60 5.79 o -4 6 1 5028.15 4813.19 47.23 o -2 6 1 108.34 99.21 3.62 o 0 6 1 9.82 2.74 1.64 o 2 6 1 1833.50 2022.99 22.89 o 4 6 1 4711.98 4530.13 50.29 o 6 6 1 0.37 19.37 3.04 o 8 6 1 4735.78 4622.60 53.24 o 10 6 1 452.09 448.23 19.72 o 12 6 1 35.99 41.85 9.24 o -13 7 1 505.06 774.91 19.77 o -11 7 1 183.40 105.72 8.13 o -9 7 1 77.14 150.19 8.26 o -7 7 1 14215.35 13711.30 129.52 o -5 7 1 2996.36 2731.31 29.17 o -3 7 1 190.09 635.04 12.64 o 3 7 1 3342.01 4328.66 45.54 o 5 7 1 49.77 949.06 18.02 o 7 7 1 45.43 74.02 5.33 o 9 7 1 317.92 387.81 14.34 o 11 7 1 2379.93 2330.35 44.17 o 13 7 1 120.98 191.44 14.45 o -14 8 1 1352.66 1413.06 34.16 o -12 8 1 121.32 277.61 12.06 o -10 8 1 987.31 1019.65 20.21 o -8 8 1 7058.81 6540.82 71.69 o -6 8 1 3417.30 3002.99 32.36 o -4 8 1 4732.17 5647.91 51.26 o -2 8 1 7.84 15.28 2.50 o 0 8 1 38.37 48.90 3.12 o 2 8 1 2278.41 2363.08 21.49 o 4 8 1 6102.25 6202.43 61.01 o 6 8 1 1584.99 1392.06 18.25 o 8 8 1 313.63 439.89 11.17 o 10 8 1 2935.12 2853.46 50.05 o 12 8 1 539.75 506.98 19.64 o -13 9 1 557.86 848.90 25.01 o -11 9 1 0.41 -3.74 5.02 o -9 9 1 362.01 611.36 14.87 o -7 9 1 30801.67 29287.04 273.20 o -5 9 1 2946.47 2753.03 30.00 o -3 9 1 1608.72 1389.66 14.41 o 1 9 1 3622.88 5310.03 48.12 o 3 9 1 11308.45 12117.04 97.25 o 7 9 1 198.52 841.24 20.75 o 9 9 1 908.36 767.42 21.01 o 11 9 1 1743.37 1744.60 56.73 o 13 9 1 185.62 207.69 26.77 o -14 10 1 349.15 395.53 48.84 o -12 10 1 147.99 142.35 11.95 o -10 10 1 877.86 783.79 17.77 o -8 10 1 1449.02 1205.84 19.28 o -6 10 1 41.03 85.05 4.78 o -4 10 1 1059.71 1108.37 11.89 o -2 10 1 26.88 34.43 3.11 o 0 10 1 27.09 43.10 3.08 o 2 10 1 2089.26 2381.41 26.27 o 4 10 1 476.43 456.91 7.47 o 6 10 1 300.02 324.62 8.60 o 8 10 1 1091.01 998.06 20.54 o 10 10 1 261.89 326.56 17.91 o 12 10 1 115.63 117.42 13.08 o -13 11 1 564.85 627.18 22.00 o -11 11 1 772.02 1047.08 26.32 o -9 11 1 723.97 1153.39 19.74 o -7 11 1 2704.70 2554.61 32.57 o -5 11 1 3755.64 4175.75 37.11 o -3 11 1 704.52 836.27 14.51 o -1 11 1 2129.40 2401.97 26.52 o 1 11 1 12390.54 12386.13 107.94 o 3 11 1 10316.90 9884.22 95.05 o 5 11 1 1154.48 1346.50 15.20 o 7 11 1 637.70 736.08 16.91 o 9 11 1 93.12 127.96 10.90 o 11 11 1 21.03 42.48 11.83 o -12 12 1 8.36 5.72 7.75 o -10 12 1 249.52 276.87 11.74 o -8 12 1 70.21 129.78 7.16 o -6 12 1 4424.00 4457.05 39.92 o -4 12 1 369.57 401.54 9.24 o -2 12 1 64.67 65.70 4.03 o 0 12 1 109.99 162.77 5.57 o 2 12 1 13625.07 13773.65 130.34 o 4 12 1 55.61 166.30 6.26 o 6 12 1 2763.08 2502.19 26.96 o 8 12 1 845.12 758.20 21.47 o 10 12 1 86.63 74.50 15.16 o 12 12 1 1470.49 1646.25 66.30 o -13 13 1 1350.70 1482.69 61.49 o -11 13 1 105.74 432.78 17.55 o -9 13 1 172.64 782.49 16.29 o -7 13 1 1370.27 1286.22 16.82 o -5 13 1 1370.04 2101.13 23.47 o -3 13 1 100.28 195.24 6.79 o -1 13 1 2444.78 2386.73 30.41 o 1 13 1 10736.46 10148.69 107.81 o 3 13 1 1582.81 2151.55 32.96 o 5 13 1 99.65 143.38 6.26 o 7 13 1 1830.20 1979.27 38.07 o 9 13 1 287.88 259.14 17.52 o 11 13 1 304.87 409.21 22.69 o -12 14 1 135.11 165.74 16.53 o -10 14 1 239.50 298.15 18.19 o -8 14 1 285.87 297.78 8.53 o -6 14 1 64.34 95.04 4.95 o -4 14 1 51.26 79.84 5.23 o -2 14 1 25.57 40.13 4.61 o 0 14 1 23.39 22.49 4.23 o 2 14 1 6465.00 6250.79 69.87 o 4 14 1 96.86 114.09 6.79 o 6 14 1 28.08 126.70 8.66 o 8 14 1 63.17 72.42 13.64 o 10 14 1 1480.69 1544.28 43.03 o -11 15 1 208.26 240.32 26.35 o -9 15 1 422.24 410.20 16.01 o -7 15 1 2398.10 2429.14 38.13 o -5 15 1 465.02 421.18 13.58 o -3 15 1 1149.50 982.69 19.98 o -1 15 1 508.76 1301.40 26.64 o 1 15 1 147.66 421.27 15.68 o 3 15 1 11043.82 10096.54 108.99 o 5 15 1 521.95 650.16 16.64 o 7 15 1 1743.08 1611.82 41.09 o 9 15 1 2.93 -8.32 8.80 o 11 15 1 696.48 665.74 39.11 o -10 16 1 8.18 15.27 15.48 o -8 16 1 2995.15 2945.28 43.08 o -6 16 1 5253.10 5020.65 67.12 o -4 16 1 2019.64 2019.35 32.69 o -2 16 1 8.92 -1.57 5.06 o 0 16 1 53.01 54.17 6.80 o 2 16 1 1715.43 1654.14 28.31 o 4 16 1 1649.38 1550.74 27.76 o 6 16 1 1187.28 1220.71 39.01 o 8 16 1 2143.66 2165.69 61.89 o 10 16 1 787.56 870.10 37.75 o -11 17 1 114.09 174.43 26.35 o -9 17 1 16.68 22.35 12.24 o -7 17 1 2535.46 2492.10 45.38 o -5 17 1 360.90 333.30 12.69 o -3 17 1 520.88 484.89 14.46 o -1 17 1 241.32 693.50 17.19 o 1 17 1 337.22 479.60 17.33 o 3 17 1 3548.99 3567.48 60.82 o 5 17 1 218.44 385.94 16.76 o 7 17 1 421.05 511.50 24.44 o 9 17 1 69.95 81.36 19.87 o -10 18 1 15.89 26.56 17.15 o -8 18 1 1343.63 1437.03 41.53 o -6 18 1 53.65 75.34 8.37 o -4 18 1 1433.21 1329.61 36.17 o -2 18 1 3.84 -1.21 6.56 o 0 18 1 126.15 157.43 18.66 o 2 18 1 0.45 7.89 7.00 o 4 18 1 1231.80 1053.14 27.24 o 6 18 1 99.64 131.90 15.48 o 8 18 1 98.45 107.47 15.22 o -9 19 1 73.29 264.13 20.18 o -7 19 1 89.77 49.14 11.83 o -5 19 1 2144.07 2100.30 35.58 o -3 19 1 0.06 3.76 5.81 o -1 19 1 264.34 266.81 11.96 o 1 19 1 1065.30 1006.55 26.32 o 3 19 1 641.24 731.90 25.26 o 5 19 1 980.14 944.91 26.53 o 7 19 1 155.31 176.65 17.50 o -8 20 1 231.96 287.89 21.07 o -6 20 1 2118.02 2192.42 44.65 o -4 20 1 149.39 217.41 11.79 o -2 20 1 67.57 51.87 7.54 o 0 20 1 8.35 22.89 6.64 o 2 20 1 10915.73 11198.06 163.24 o 4 20 1 579.61 728.48 23.40 o 6 20 1 952.01 1004.09 35.17 o 8 20 1 45.34 67.35 21.12 o -9 21 1 477.53 726.60 46.01 o -7 21 1 108.48 128.04 15.77 o -5 21 1 2511.87 2581.32 50.33 o -3 21 1 89.81 93.38 9.20 o -1 21 1 368.18 423.61 14.82 o 1 21 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