#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:36:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180792 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012350.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_2012350_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Lee, C. Kuan' 'Muhammad Sofian, A. S.' _publ_section_title ; Two halodeoxy sucrose analogues ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1363 _journal_page_last 1366 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6133 _cell_length_b 9.4705 _cell_length_c 23.2227 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7103 _cod_data_source_file sk1519IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' MS83 (L0106)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.02 _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, z+1/2' 'x+1/2, -y+1/2, -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 12607.21 11318.06 159.12 o 4 0 0 7745.50 8256.11 150.69 o 6 0 0 461.73 366.17 11.45 o 8 0 0 4343.48 4821.87 112.75 o 10 0 0 353.76 415.41 39.07 o 1 1 0 1076.86 1076.75 12.22 o 2 1 0 74.58 82.63 4.28 o 3 1 0 13760.40 14447.75 139.49 o 4 1 0 25.71 69.34 4.36 o 5 1 0 6344.29 6532.80 70.28 o 6 1 0 139.21 131.01 8.94 o 7 1 0 6175.76 6341.07 120.22 o 8 1 0 401.19 382.44 15.93 o 9 1 0 1.94 20.48 15.35 o 10 1 0 243.65 305.30 29.20 o 0 2 0 12952.48 12947.65 212.24 o 1 2 0 34873.20 32990.12 390.74 o 2 2 0 780.08 757.06 7.77 o 3 2 0 29609.87 30002.34 359.33 o 4 2 0 644.28 607.32 11.06 o 5 2 0 3974.81 3759.84 59.06 o 6 2 0 1.94 8.18 5.42 o 7 2 0 644.98 632.71 15.77 o 8 2 0 3506.11 3815.27 76.90 o 9 2 0 269.02 355.08 16.82 o 10 2 0 510.23 481.42 27.40 o 1 3 0 5458.05 5570.84 69.46 o 2 3 0 2795.47 2952.98 34.68 o 3 3 0 8134.51 7977.84 84.88 o 4 3 0 1412.94 1496.55 19.15 o 5 3 0 257.51 317.04 12.99 o 6 3 0 3227.72 3299.54 46.97 o 7 3 0 906.26 948.20 23.85 o 8 3 0 2.22 12.44 9.28 o 9 3 0 881.22 883.55 25.12 o 10 3 0 367.00 327.33 22.94 o 0 4 0 590.47 505.84 13.20 o 1 4 0 852.46 738.04 8.60 o 2 4 0 55.31 69.09 6.12 o 3 4 0 482.82 660.66 11.41 o 4 4 0 23396.40 23315.09 213.98 o 5 4 0 6293.43 6368.59 71.71 o 6 4 0 1636.98 1582.35 34.42 o 7 4 0 92.20 124.99 15.90 o 8 4 0 9.82 24.21 10.67 o 9 4 0 2.99 5.15 13.36 o 10 4 0 13.04 37.52 22.19 o 1 5 0 7372.64 7660.01 78.93 o 2 5 0 891.81 991.00 11.03 o 3 5 0 7467.75 7526.17 65.95 o 4 5 0 886.68 881.78 11.06 o 5 5 0 142.83 119.88 6.02 o 6 5 0 630.97 615.04 21.75 o 7 5 0 645.26 680.41 24.25 o 8 5 0 260.95 241.02 16.46 o 9 5 0 643.84 712.44 25.21 o 0 6 0 3128.88 3348.52 81.03 o 1 6 0 3675.25 3460.67 34.33 o 2 6 0 283.39 270.15 5.96 o 3 6 0 1563.16 1457.05 21.74 o 4 6 0 7467.28 7550.18 91.38 o 5 6 0 1002.41 944.18 21.73 o 6 6 0 467.73 479.39 14.47 o 7 6 0 765.76 831.62 20.45 o 8 6 0 371.62 343.87 16.60 o 9 6 0 404.82 376.15 21.60 o 1 7 0 2524.23 2511.81 28.35 o 2 7 0 64.96 74.72 4.16 o 3 7 0 280.21 257.05 6.10 o 4 7 0 40.61 48.16 6.08 o 5 7 0 63.36 78.49 9.28 o 6 7 0 415.13 374.63 18.92 o 7 7 0 1098.76 1096.77 26.98 o 8 7 0 19.63 32.86 16.33 o 9 7 0 11.90 28.51 21.35 o 0 8 0 5301.21 5441.44 80.90 o 1 8 0 2381.06 2319.49 32.12 o 2 8 0 1780.05 1796.35 25.08 o 3 8 0 294.54 279.15 7.84 o 4 8 0 131.74 126.34 7.91 o 5 8 0 117.84 142.82 9.24 o 6 8 0 114.95 117.52 10.12 o 7 8 0 142.63 171.25 15.62 o 8 8 0 1763.39 1906.08 51.54 o 1 9 0 1242.28 1257.84 21.04 o 2 9 0 224.58 231.17 9.63 o 3 9 0 315.15 336.92 12.89 o 4 9 0 28.02 38.94 10.07 o 5 9 0 346.01 331.62 18.44 o 6 9 0 13.55 2.65 14.08 o 7 9 0 808.77 753.69 38.99 o 0 10 0 3443.81 3599.16 96.63 o 1 10 0 12.44 11.70 6.91 o 2 10 0 1043.84 1023.88 24.28 o 3 10 0 71.40 107.78 13.07 o 4 10 0 28.01 22.52 10.95 o 5 10 0 704.18 674.62 25.41 o 6 10 0 49.66 71.07 15.31 o 7 10 0 3.15 -0.18 19.65 o 1 11 0 210.40 249.16 17.63 o 2 11 0 254.08 264.44 15.12 o 3 11 0 577.03 608.96 20.30 o 4 11 0 23.43 23.46 11.04 o 5 11 0 112.01 67.08 17.71 o 6 11 0 40.46 21.33 20.31 o 0 12 0 194.49 216.56 16.06 o 1 12 0 315.63 386.49 15.99 o 2 12 0 7.20 10.17 9.41 o 3 12 0 199.00 242.93 26.54 o 4 12 0 379.57 339.66 21.01 o 1 13 0 97.70 37.97 62.13 o 2 13 0 217.65 244.51 53.43 o 1 0 1 1382.69 1155.40 30.98 o 2 0 1 2031.75 2145.07 24.14 o 3 0 1 67.17 71.64 4.29 o 4 0 1 3808.55 4200.85 44.43 o 5 0 1 10377.08 10613.66 124.17 o 6 0 1 209.21 177.92 6.53 o 7 0 1 1031.05 1068.16 19.09 o 8 0 1 497.43 552.28 17.90 o 9 0 1 1052.91 1057.81 30.11 o 10 0 1 349.54 342.34 22.74 o -10 1 1 1352.04 1482.24 73.34 o -9 1 1 565.16 586.89 24.99 o -8 1 1 494.29 468.40 18.56 o -7 1 1 1903.71 1911.68 40.52 o -6 1 1 2377.55 2411.53 36.51 o -5 1 1 855.33 938.86 15.02 o -4 1 1 1737.71 1602.90 18.43 o -3 1 1 164.39 79.73 2.57 o -2 1 1 29906.67 30220.18 354.79 o -1 1 1 6127.95 5721.25 68.62 o 1 1 1 4452.23 4051.56 39.98 o 2 1 1 30279.02 30541.14 286.83 o 3 1 1 209.02 121.97 3.28 o 4 1 1 2060.36 1873.35 21.10 o 5 1 1 610.92 685.74 9.88 o 6 1 1 2109.52 2075.41 26.47 o 7 1 1 1902.28 1957.98 43.89 o 8 1 1 605.59 628.29 27.09 o 9 1 1 586.40 594.67 22.07 o 10 1 1 1578.95 1734.85 76.64 o -10 2 1 267.79 246.32 25.72 o -9 2 1 518.05 476.15 20.26 o -8 2 1 109.28 110.59 11.03 o -7 2 1 511.38 516.19 14.13 o -6 2 1 85.38 95.45 8.27 o -5 2 1 5324.07 5466.69 57.22 o -4 2 1 517.59 551.38 11.22 o -3 2 1 1460.20 1540.55 20.16 o -2 2 1 6584.90 6667.76 88.23 o -1 2 1 35700.94 36593.19 518.44 o 0 2 1 300.59 348.44 5.00 o 1 2 1 35631.80 35951.89 438.24 o 2 2 1 7116.49 7163.08 84.33 o 3 2 1 1446.00 1492.76 15.86 o 4 2 1 460.58 516.70 11.30 o 5 2 1 5063.39 5113.94 51.56 o 6 2 1 185.51 201.33 11.67 o 7 2 1 417.53 409.55 14.10 o 8 2 1 97.80 114.92 14.65 o 9 2 1 480.76 518.70 23.62 o 10 2 1 300.33 253.84 19.95 o -10 3 1 522.15 519.09 26.20 o -9 3 1 164.33 162.87 17.84 o -8 3 1 590.74 623.04 22.45 o -7 3 1 297.63 306.60 12.35 o -6 3 1 5394.02 5450.78 65.95 o -5 3 1 4071.09 4054.58 63.05 o -4 3 1 1372.22 1228.00 13.87 o -3 3 1 3507.82 3408.76 34.36 o -2 3 1 25452.70 25247.45 284.61 o -1 3 1 7231.45 7193.32 77.33 o 0 3 1 405.65 212.44 2.79 o 1 3 1 7261.87 7255.10 77.15 o 2 3 1 25878.14 25954.05 306.41 o 3 3 1 3206.54 3092.69 30.36 o 4 3 1 1087.42 917.78 13.64 o 5 3 1 3981.94 3907.82 61.51 o 6 3 1 5034.37 5003.82 62.00 o 7 3 1 320.99 327.04 11.32 o 8 3 1 555.18 560.14 22.35 o 9 3 1 116.15 127.37 14.52 o 10 3 1 504.18 539.61 28.34 o -10 4 1 346.98 346.17 41.02 o -9 4 1 945.52 992.80 29.51 o -8 4 1 239.65 257.17 16.93 o -7 4 1 1492.81 1526.59 29.62 o -6 4 1 361.79 362.47 10.80 o -5 4 1 2290.40 2266.60 33.06 o -4 4 1 755.99 780.57 9.36 o -3 4 1 1025.73 1115.41 18.31 o -2 4 1 5388.67 5732.07 60.99 o -1 4 1 9293.22 9176.41 103.04 o 0 4 1 350.81 408.69 14.27 o 1 4 1 7629.99 7577.41 77.21 o 2 4 1 4512.24 4841.21 40.46 o 3 4 1 1029.36 1090.29 13.61 o 4 4 1 579.75 594.01 8.95 o 5 4 1 2660.71 2708.60 33.76 o 6 4 1 322.31 341.66 16.23 o 7 4 1 1354.80 1406.17 25.72 o 8 4 1 167.98 208.85 12.28 o 9 4 1 1058.77 1105.00 33.30 o 10 4 1 335.89 335.42 41.57 o -9 5 1 59.49 80.58 22.27 o -8 5 1 145.02 159.30 13.07 o -7 5 1 223.32 205.56 11.80 o -6 5 1 719.71 727.50 16.20 o -5 5 1 5215.00 5099.44 70.65 o -4 5 1 672.27 633.83 11.34 o -3 5 1 6962.14 6628.63 57.03 o -2 5 1 7514.03 7712.05 75.21 o -1 5 1 4054.27 3872.09 43.92 o 0 5 1 1103.46 1165.95 18.50 o 1 5 1 3797.22 3579.47 35.28 o 2 5 1 7093.26 7236.36 71.64 o 3 5 1 7236.04 6973.73 60.15 o 4 5 1 729.88 689.41 14.15 o 5 5 1 5684.14 5538.40 77.19 o 6 5 1 984.59 998.08 27.39 o 7 5 1 207.17 214.40 10.59 o 8 5 1 82.67 90.70 15.44 o 9 5 1 64.26 83.62 14.96 o -9 6 1 479.05 416.95 20.25 o -8 6 1 11.71 22.27 18.69 o -7 6 1 481.71 489.55 16.64 o -6 6 1 345.94 384.08 26.06 o -5 6 1 3323.45 3308.48 44.28 o -4 6 1 794.55 726.38 14.15 o -3 6 1 535.59 514.53 8.14 o -2 6 1 133.01 142.08 5.23 o -1 6 1 1359.11 1315.22 13.68 o 0 6 1 91.62 116.84 6.44 o 1 6 1 1352.63 1303.44 16.93 o 2 6 1 273.77 281.88 6.17 o 3 6 1 413.59 396.59 7.39 o 4 6 1 686.23 661.21 16.20 o 5 6 1 3375.13 3369.49 41.41 o 6 6 1 333.87 354.44 12.69 o 7 6 1 468.16 490.68 19.58 o 8 6 1 24.25 31.58 13.11 o 9 6 1 418.48 449.81 20.95 o -9 7 1 29.73 17.27 21.47 o -8 7 1 140.39 169.63 17.86 o -7 7 1 578.97 589.91 17.89 o -6 7 1 2128.23 2135.97 38.35 o -5 7 1 112.11 118.90 6.04 o -4 7 1 879.61 836.51 14.06 o -3 7 1 313.61 296.79 11.59 o -2 7 1 6994.29 6888.66 70.49 o -1 7 1 789.77 795.14 10.43 o 0 7 1 2601.03 2509.51 32.23 o 1 7 1 920.64 930.18 17.65 o 2 7 1 7222.36 7199.00 68.15 o 3 7 1 216.25 228.28 7.43 o 4 7 1 976.04 931.31 19.92 o 5 7 1 70.72 75.38 6.74 o 6 7 1 2164.45 2261.82 42.15 o 7 7 1 674.05 658.25 19.29 o 8 7 1 180.95 222.45 15.71 o 9 7 1 34.14 -10.84 21.76 o -8 8 1 269.93 274.07 25.05 o -7 8 1 173.60 147.86 14.11 o -6 8 1 1291.18 1240.35 27.22 o -5 8 1 285.03 284.22 12.90 o -4 8 1 30.82 20.41 6.36 o -3 8 1 1125.08 1154.92 20.74 o -2 8 1 8.43 7.89 5.13 o -1 8 1 1994.00 1923.35 25.53 o 0 8 1 813.54 819.35 12.18 o 1 8 1 1891.67 1851.50 33.70 o 2 8 1 24.94 18.78 5.12 o 3 8 1 1109.51 1169.55 17.66 o 4 8 1 3.32 21.59 6.53 o 5 8 1 229.48 228.11 10.48 o 6 8 1 1142.51 1121.50 31.07 o 7 8 1 87.75 88.90 15.56 o 8 8 1 266.44 255.67 24.95 o -7 9 1 284.80 358.35 22.19 o -6 9 1 954.10 953.57 31.34 o -5 9 1 277.90 318.89 20.72 o -4 9 1 153.01 113.90 9.91 o -3 9 1 802.72 749.65 21.58 o -2 9 1 849.20 816.33 19.70 o -1 9 1 2101.66 2127.77 34.35 o 0 9 1 586.35 546.57 10.28 o 1 9 1 2334.21 2333.95 38.55 o 2 9 1 1078.49 1006.83 23.53 o 3 9 1 642.35 592.58 21.55 o 4 9 1 142.46 124.60 12.99 o 5 9 1 335.65 384.49 15.76 o 6 9 1 865.49 936.39 29.23 o 7 9 1 253.97 318.12 20.96 o -7 10 1 160.20 161.18 25.11 o -6 10 1 187.87 178.32 16.86 o -5 10 1 321.77 283.19 14.89 o -4 10 1 25.06 43.04 10.27 o -3 10 1 340.74 364.97 13.50 o -2 10 1 579.75 538.20 16.15 o -1 10 1 717.25 681.90 15.50 o 0 10 1 582.24 576.37 13.51 o 1 10 1 679.44 660.25 15.59 o 2 10 1 431.76 380.78 18.71 o 3 10 1 349.49 348.78 16.88 o 4 10 1 7.88 7.40 8.41 o 5 10 1 206.97 178.00 17.94 o 6 10 1 216.54 191.30 21.18 o 7 10 1 176.45 229.99 58.48 o -6 11 1 582.18 523.95 44.14 o -5 11 1 48.23 2.52 14.13 o -4 11 1 483.99 539.76 20.65 o -3 11 1 300.53 285.05 16.00 o -2 11 1 946.63 1024.13 31.75 o -1 11 1 61.49 72.06 8.62 o 0 11 1 1321.64 1362.60 26.82 o 1 11 1 94.70 123.20 9.15 o 2 11 1 1044.12 1088.13 25.43 o 3 11 1 341.75 336.83 24.20 o 4 11 1 411.16 409.33 18.45 o 5 11 1 45.00 0.03 13.68 o 6 11 1 589.06 545.21 61.84 o -4 12 1 77.87 41.60 30.92 o -3 12 1 74.80 45.97 19.64 o -2 12 1 56.13 65.35 11.64 o -1 12 1 230.64 255.31 16.18 o 0 12 1 282.78 307.50 17.17 o 1 12 1 287.11 294.22 15.33 o 2 12 1 74.90 54.79 10.17 o 3 12 1 81.82 64.84 14.88 o 4 12 1 47.16 56.55 13.26 o -2 13 1 163.09 207.35 90.05 o -1 13 1 216.17 307.73 46.97 o 0 13 1 22.56 32.35 20.02 o 1 13 1 179.69 187.27 29.69 o 2 13 1 146.95 206.76 34.33 o 1 0 2 2299.92 2288.21 44.55 o 2 0 2 14336.89 13172.70 137.88 o 3 0 2 12923.13 13339.90 141.45 o 4 0 2 18010.63 18045.22 204.36 o 5 0 2 962.77 886.67 12.97 o 6 0 2 2383.17 2410.74 43.49 o 7 0 2 1560.09 1592.54 43.34 o 8 0 2 90.39 102.67 11.41 o 9 0 2 345.76 298.41 15.80 o 10 0 2 6.14 45.60 15.37 o -10 1 2 428.08 422.79 27.71 o -9 1 2 673.82 635.54 19.89 o -8 1 2 932.63 921.15 34.53 o -7 1 2 225.05 220.03 11.75 o -6 1 2 2068.20 2152.49 38.42 o -5 1 2 512.24 469.45 12.99 o -4 1 2 1729.50 1548.96 19.96 o -3 1 2 17125.81 18226.62 179.87 o -2 1 2 9455.49 9676.62 93.13 o -1 1 2 1646.66 1635.62 14.33 o 0 1 2 7235.50 7283.14 249.04 o 1 1 2 1758.36 1748.08 19.03 o 2 1 2 9602.27 9727.43 87.69 o 3 1 2 16745.83 17834.30 156.92 o 4 1 2 1535.30 1351.81 12.27 o 5 1 2 418.00 387.78 8.19 o 6 1 2 1997.35 2090.47 35.38 o 7 1 2 60.47 60.82 10.67 o 8 1 2 826.37 792.77 21.14 o 9 1 2 593.46 569.72 21.04 o 10 1 2 435.10 431.22 22.20 o -10 2 2 76.00 -25.85 25.85 o -9 2 2 444.18 472.13 20.13 o -8 2 2 736.24 736.81 19.60 o -7 2 2 1710.88 1668.93 26.69 o -6 2 2 1740.87 1851.95 33.88 o -5 2 2 4803.74 4750.43 60.42 o -4 2 2 9169.19 9461.52 103.14 o -3 2 2 4961.16 4728.67 46.04 o -2 2 2 2920.43 2896.94 25.50 o -1 2 2 19268.36 17977.96 209.34 o 0 2 2 795.98 916.73 10.73 o 1 2 2 19526.88 18477.49 187.70 o 2 2 2 2925.98 2903.46 35.07 o 3 2 2 5082.48 4870.78 48.43 o 4 2 2 9803.62 10139.36 107.63 o 5 2 2 5287.82 5126.95 53.46 o 6 2 2 1581.05 1659.85 26.37 o 7 2 2 2039.79 2025.34 33.45 o 8 2 2 675.51 660.50 21.36 o 9 2 2 379.90 436.66 19.12 o 10 2 2 126.21 75.11 22.09 o -10 3 2 318.78 327.68 20.94 o -9 3 2 142.44 180.45 14.18 o -8 3 2 725.50 713.43 21.39 o -7 3 2 2701.28 2673.58 40.06 o -6 3 2 1718.34 1743.22 26.67 o -5 3 2 278.14 271.85 12.52 o -4 3 2 6549.40 6773.83 79.29 o -3 3 2 4201.08 4168.29 47.67 o -2 3 2 560.05 608.86 8.34 o -1 3 2 4248.12 4322.08 47.50 o 0 3 2 6911.22 6817.38 71.51 o 1 3 2 4643.66 4720.12 39.75 o 2 3 2 722.79 778.96 9.79 o 3 3 2 4026.69 3947.98 40.85 o 4 3 2 6899.88 7192.06 79.60 o 5 3 2 86.06 69.56 6.04 o 6 3 2 1503.19 1469.11 29.89 o 7 3 2 3117.13 3070.49 56.53 o 8 3 2 686.62 655.17 21.39 o 9 3 2 223.57 279.73 14.58 o 10 3 2 360.85 347.29 37.98 o -10 4 2 120.42 105.71 28.62 o -9 4 2 435.54 419.17 20.36 o -8 4 2 1830.75 1845.52 37.57 o -7 4 2 1998.75 2045.55 34.95 o -6 4 2 482.83 476.21 13.76 o -5 4 2 1356.66 1421.09 17.86 o -4 4 2 380.67 350.85 6.28 o -3 4 2 1439.88 1436.09 15.11 o -2 4 2 5747.49 5647.25 62.48 o -1 4 2 2475.77 2224.90 26.62 o 0 4 2 30622.07 29809.63 342.68 o 1 4 2 3052.26 2841.39 29.66 o 2 4 2 7129.80 7096.93 64.22 o 3 4 2 1876.65 1894.13 23.37 o 4 4 2 386.99 390.44 7.87 o 5 4 2 1040.26 1085.31 22.94 o 6 4 2 763.19 707.89 15.31 o 7 4 2 1973.86 2068.51 34.75 o 8 4 2 1551.35 1558.54 32.71 o 9 4 2 443.33 470.74 28.55 o 10 4 2 174.75 195.45 27.02 o -9 5 2 27.06 20.42 12.71 o -8 5 2 663.33 657.02 26.81 o -7 5 2 1561.40 1551.77 34.09 o -6 5 2 173.35 177.35 9.42 o -5 5 2 1944.90 1889.34 24.12 o -4 5 2 838.28 840.87 11.38 o -3 5 2 559.42 502.53 8.40 o -2 5 2 705.70 667.44 7.44 o -1 5 2 1842.26 1867.45 21.49 o 0 5 2 2804.86 2665.06 42.11 o 1 5 2 1908.10 1984.69 20.50 o 2 5 2 873.17 853.50 9.71 o 3 5 2 600.61 572.95 9.66 o 4 5 2 698.90 695.87 11.18 o 5 5 2 1738.82 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