#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012890.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_2012890_Fobs loop_ _publ_author_name 'Belakhov, Valery' 'Botoshansky, Mark' 'Baasov, Timor' _publ_section_title ; Methyl 2,3-dideoxy-2-S-methylmercurio-2-thio-\b-D-manno-oct-2-ulopyranosonate-(2,6) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m450 _journal_page_last m452 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.098 _cell_angle_gamma 90.000 _cell_length_a 7.3060 _cell_length_b 15.2470 _cell_length_c 13.0140 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file ob1066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VB2 P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.89 _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' 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 0 -18 0 3434.51 3736.08 286.67 o 1 -18 0 517.70 408.16 58.52 o 1 -17 0 216.92 297.53 63.06 o 2 -17 0 1951.16 1801.68 171.60 o 3 -17 0 265.95 269.99 66.67 o 0 -16 0 671.00 627.62 53.25 o 1 -16 0 3194.32 3480.07 224.15 o 2 -16 0 390.74 345.28 35.55 o 3 -16 0 13.61 13.57 24.90 o 4 -16 0 62.51 67.02 26.98 o 1 -15 0 1099.69 1038.56 57.12 o 2 -15 0 1272.39 1298.25 112.16 o 3 -15 0 3323.12 3227.17 310.47 o 4 -15 0 645.02 715.40 79.13 o 0 -14 0 13899.75 15546.92 790.20 o 1 -14 0 447.80 416.30 29.03 o 2 -14 0 3274.87 3351.20 223.20 o 3 -14 0 456.98 382.90 35.42 o 4 -14 0 277.57 400.99 142.86 o 5 -14 0 72.84 101.84 39.34 o 1 -13 0 2700.63 2633.07 111.01 o 2 -13 0 2914.39 2963.57 194.73 o 3 -13 0 4871.87 4936.98 429.96 o 4 -13 0 2038.32 1842.08 155.92 o 5 -13 0 999.56 1024.46 82.95 o 6 -13 0 290.91 260.19 35.54 o 0 -12 0 1402.43 1517.31 115.32 o 1 -12 0 13964.01 14692.03 604.87 o 2 -12 0 228.10 199.22 25.58 o 3 -12 0 750.73 780.95 77.15 o 4 -12 0 204.24 209.01 34.89 o 5 -12 0 1525.66 1560.37 114.44 o 6 -12 0 59.52 116.84 27.95 o 1 -11 0 454.07 528.85 47.62 o 2 -11 0 8699.79 9126.64 919.03 o 3 -11 0 1418.70 1340.40 83.37 o 4 -11 0 4950.77 5124.63 345.93 o 5 -11 0 246.54 237.00 30.43 o 6 -11 0 165.81 208.74 31.96 o 0 -10 0 12789.04 12536.76 832.45 o 1 -10 0 3147.72 3202.74 120.71 o 2 -10 0 3275.29 3407.90 168.71 o 3 -10 0 443.59 428.28 72.34 o 4 -10 0 1083.67 1096.71 95.98 o 5 -10 0 801.93 846.79 60.08 o 6 -10 0 1849.84 2226.61 182.29 o 7 -10 0 129.63 160.80 39.82 o 1 -9 0 5588.99 5259.46 198.64 o 2 -9 0 1450.29 1276.19 66.61 o 3 -9 0 12854.71 12615.47 869.81 o 4 -9 0 1739.83 1773.40 73.45 o 5 -9 0 2474.56 2539.66 167.82 o 6 -9 0 558.22 509.66 42.87 o 7 -9 0 45.31 130.68 39.79 o 0 -8 0 14351.84 16216.63 1299.65 o 1 -8 0 38202.47 41448.93 2013.02 o 2 -8 0 3569.32 3596.62 207.92 o 3 -8 0 1576.90 1538.10 74.86 o 4 -8 0 1215.39 1314.70 62.70 o 5 -8 0 1384.12 1379.03 85.91 o 6 -8 0 764.28 818.80 69.59 o 7 -8 0 470.04 599.06 71.11 o 1 -7 0 550.38 603.93 31.11 o 2 -7 0 20278.35 19862.14 1754.33 o 3 -7 0 46.13 135.83 107.00 o 4 -7 0 11906.09 11697.47 583.89 o 5 -7 0 352.29 397.24 58.79 o 6 -7 0 292.39 304.54 34.58 o 7 -7 0 73.91 135.37 30.25 o 8 -7 0 108.80 137.68 68.69 o 0 -6 0 37602.00 41833.95 3955.38 o 1 -6 0 38466.95 40374.21 2192.25 o 2 -6 0 6344.61 6124.26 535.31 o 3 -6 0 1514.38 1409.75 96.48 o 4 -6 0 1153.34 1135.93 63.61 o 5 -6 0 1860.55 1929.41 88.67 o 6 -6 0 2985.12 3319.71 198.27 o 7 -6 0 388.53 419.40 43.54 o 8 -6 0 236.37 415.68 68.01 o 1 -5 0 8105.47 7474.98 612.58 o 2 -5 0 384.13 351.36 31.73 o 3 -5 0 22196.30 18994.19 1488.52 o 4 -5 0 979.42 910.56 37.29 o 5 -5 0 3935.10 3922.32 155.91 o 6 -5 0 517.40 462.83 40.33 o 7 -5 0 52.11 48.86 35.03 o 8 -5 0 105.49 38.01 54.34 o 1 -4 0 3706.28 3703.67 290.11 o 2 -4 0 4749.34 4908.22 346.22 o 3 -4 0 1128.48 1025.53 71.05 o 4 -4 0 2453.39 2300.53 99.51 o 5 -4 0 2550.03 2486.02 98.90 o 6 -4 0 5099.54 6211.85 332.23 o 7 -4 0 760.63 874.38 110.20 o 8 -4 0 335.92 463.24 104.25 o 2 -3 0 20538.18 17854.63 1414.72 o 3 -3 0 4375.70 3788.59 203.01 o 4 -3 0 12725.55 12509.46 734.78 o 5 -3 0 986.53 1071.38 54.53 o 6 -3 0 530.00 541.32 34.11 o 7 -3 0 334.96 309.98 50.05 o 8 -3 0 225.54 365.34 47.90 o 0 -2 0 38070.64 39218.56 4096.68 o 1 -2 0 44615.86 48925.48 3898.73 o 2 -2 0 4959.62 5281.63 300.63 o 3 -2 0 47.81 57.36 17.97 o 4 -2 0 966.92 1014.39 40.50 o 5 -2 0 7415.58 7789.18 281.21 o 6 -2 0 185.20 235.88 62.07 o 7 -2 0 1762.36 2425.29 276.26 o 8 -2 0 42.45 97.48 38.85 o 1 -1 0 12567.80 10675.09 974.94 o 2 -1 0 19331.67 16393.45 1403.79 o 3 -1 0 35488.04 32443.45 2562.98 o 4 -1 0 7897.92 7422.55 284.99 o 5 -1 0 5246.20 5457.20 204.07 o 6 -1 0 349.08 333.52 89.61 o 7 -1 0 136.01 192.81 39.15 o 8 -1 0 89.29 141.14 67.70 o 1 0 0 98.80 215.93 31.64 o 3 0 0 997.46 1020.75 79.07 o 4 0 0 688.17 1133.25 42.04 o 5 0 0 317.30 229.45 26.64 o 6 0 0 3311.49 3844.97 287.39 o 7 0 0 17.33 0.00 29.78 o 8 0 0 376.60 548.95 50.15 o 1 1 0 11621.38 10488.18 672.88 o 2 1 0 21814.50 17689.13 1297.72 o 3 1 0 32209.21 32789.35 3230.03 o 4 1 0 7305.91 6875.15 414.88 o 5 1 0 5091.48 4907.16 257.21 o 6 1 0 355.97 390.53 45.29 o 7 1 0 155.48 205.45 29.86 o 8 1 0 137.67 188.69 61.72 o 1 2 0 45332.67 45953.46 6790.84 o 2 2 0 5163.87 5706.02 374.23 o 3 2 0 173.82 174.66 26.63 o 4 2 0 1288.42 1452.48 98.61 o 5 2 0 7730.69 8268.76 540.88 o 6 2 0 231.29 246.19 34.11 o 7 2 0 1786.77 2365.91 222.57 o 8 2 0 37.76 42.86 53.40 o 2 3 0 21363.74 17899.62 1482.18 o 3 3 0 6001.04 5762.81 405.53 o 4 3 0 12274.07 11835.16 1021.23 o 5 3 0 1156.80 1384.54 69.84 o 6 3 0 614.48 688.45 36.08 o 7 3 0 365.36 484.54 50.33 o 8 3 0 194.33 276.44 46.43 o 1 4 0 3822.38 3694.25 221.00 o 2 4 0 4190.05 4177.55 544.42 o 3 4 0 797.54 778.82 72.66 o 4 4 0 2517.86 2403.41 169.36 o 5 4 0 2446.02 2417.39 169.89 o 6 4 0 5196.05 6398.17 384.45 o 7 4 0 762.36 905.26 176.12 o 8 4 0 351.68 394.43 63.22 o 1 5 0 9094.70 8539.27 633.71 o 2 5 0 588.54 539.42 49.98 o 3 5 0 23330.94 20480.10 1148.85 o 4 5 0 1133.78 1224.34 70.77 o 5 5 0 4529.53 4789.40 410.60 o 6 5 0 548.29 488.01 52.07 o 7 5 0 59.17 75.29 23.37 o 8 5 0 95.86 89.04 43.62 o 0 6 0 38828.59 42785.35 3555.81 o 1 6 0 37015.59 41666.41 2669.40 o 2 6 0 5997.33 6027.04 423.57 o 3 6 0 1375.29 1266.05 78.13 o 4 6 0 1077.87 1023.51 64.35 o 5 6 0 1730.75 1739.14 118.35 o 6 6 0 2986.57 3297.30 298.82 o 7 6 0 319.73 387.09 37.99 o 1 7 0 616.15 625.22 45.43 o 2 7 0 21309.55 20227.83 1122.19 o 3 7 0 56.59 23.99 46.42 o 4 7 0 12457.39 11988.76 618.86 o 5 7 0 361.52 458.09 44.95 o 6 7 0 389.32 380.28 38.91 o 7 7 0 48.24 46.57 21.28 o 8 7 0 106.57 195.09 43.06 o 0 8 0 15034.58 17227.78 1474.41 o 1 8 0 38437.64 43791.34 1904.47 o 2 8 0 3792.63 3827.16 219.90 o 3 8 0 1628.77 1579.90 80.63 o 4 8 0 1037.63 967.80 62.14 o 5 8 0 1374.37 1331.44 95.02 o 6 8 0 609.61 638.60 84.28 o 7 8 0 447.23 493.85 56.64 o 1 9 0 5964.54 5621.83 287.52 o 2 9 0 1079.10 958.93 73.29 o 3 9 0 13323.30 12377.63 804.48 o 4 9 0 1429.10 1241.78 56.78 o 5 9 0 2314.38 2368.97 172.42 o 6 9 0 566.44 497.61 75.31 o 7 9 0 55.14 111.24 46.92 o 0 10 0 11880.10 13050.74 747.22 o 1 10 0 3255.27 3228.94 147.76 o 2 10 0 2627.98 3247.07 217.35 o 3 10 0 420.01 372.43 49.61 o 4 10 0 1014.43 946.41 64.74 o 5 10 0 898.11 970.44 183.83 o 6 10 0 1817.31 1995.92 196.72 o 7 10 0 141.64 131.21 36.06 o 1 11 0 742.63 715.69 50.73 o 2 11 0 8515.46 8961.09 679.39 o 3 11 0 1472.20 1376.83 94.35 o 4 11 0 5191.63 5147.66 369.72 o 5 11 0 343.91 289.54 32.16 o 6 11 0 169.12 96.99 32.09 o 0 12 0 1109.61 1413.04 115.97 o 1 12 0 12029.03 14649.68 617.53 o 2 12 0 200.44 178.99 38.78 o 3 12 0 667.31 561.27 50.11 o 4 12 0 303.89 227.62 43.69 o 5 12 0 1514.13 1525.17 144.62 o 6 12 0 87.07 68.98 50.09 o 1 13 0 2429.57 2538.02 134.23 o 2 13 0 2674.24 2707.44 220.23 o 3 13 0 4812.51 4576.33 404.41 o 4 13 0 2120.75 1817.23 185.45 o 5 13 0 939.78 919.96 117.07 o 6 13 0 323.67 282.36 53.96 o 0 14 0 13532.68 16503.20 1303.27 o 1 14 0 412.00 384.43 48.81 o 2 14 0 2947.98 2961.64 256.17 o 3 14 0 524.45 452.67 54.79 o 4 14 0 221.35 238.12 48.59 o 5 14 0 69.87 14.76 48.19 o 1 15 0 970.68 870.78 71.81 o 2 15 0 1421.27 1319.17 120.21 o 3 15 0 3233.76 2820.29 296.91 o 4 15 0 647.38 513.24 69.64 o 0 16 0 563.51 633.79 90.32 o 1 16 0 3212.62 3294.90 292.68 o 2 16 0 323.25 294.31 49.77 o 3 16 0 42.24 64.25 44.45 o 4 16 0 58.74 28.60 53.55 o 1 17 0 254.40 329.90 76.87 o 2 17 0 2012.21 1725.42 185.84 o 3 17 0 307.50 238.17 44.10 o 0 18 0 3887.57 3815.99 478.99 o 1 18 0 441.76 344.26 47.24 o -1 -18 1 257.41 281.84 37.41 o 0 -18 1 2757.04 2765.83 177.10 o 1 -18 1 396.34 409.34 33.92 o -3 -17 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685.70 o -2 -9 1 2281.47 2057.50 107.68 o -1 -9 1 10696.39 8774.09 349.21 o 0 -9 1 217.83 248.52 23.39 o 1 -9 1 1872.96 3498.93 242.59 o 2 -9 1 489.49 633.42 118.19 o 3 -9 1 11245.03 11892.43 1098.37 o 4 -9 1 799.34 757.63 57.61 o 5 -9 1 2380.29 2395.93 146.80 o 6 -9 1 260.88 286.79 58.17 o 7 -9 1 34.97 30.78 26.36 o -7 -8 1 732.85 786.21 89.28 o -6 -8 1 1630.68 1936.73 129.10 o -5 -8 1 2813.49 3049.63 196.22 o -4 -8 1 3638.70 3689.40 192.25 o -3 -8 1 602.22 886.37 337.03 o -2 -8 1 687.76 973.96 209.54 o -1 -8 1 17851.58 22155.26 1152.96 o 0 -8 1 6961.98 7677.80 378.52 o 1 -8 1 33728.36 31897.92 1452.69 o 2 -8 1 3808.50 3488.96 180.54 o 3 -8 1 5280.95 5316.61 219.23 o 4 -8 1 1060.76 889.04 104.58 o 5 -8 1 582.04 510.64 47.03 o 6 -8 1 794.79 983.41 65.42 o 7 -8 1 312.98 375.71 40.40 o -8 -7 1 255.30 344.61 95.83 o -7 -7 1 249.11 284.72 110.48 o -6 -7 1 244.92 149.75 27.67 o -5 -7 1 1017.09 985.28 57.02 o -4 -7 1 15324.39 16701.90 1433.76 o -3 -7 1 323.61 307.83 29.88 o -2 -7 1 44221.94 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