#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012349.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_2012349_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 10.4516 _cell_length_b 11.3466 _cell_length_c 12.5599 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file sk1519Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SW02 (L0104)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.57 _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 42.40 50.73 0.99 o 4 0 0 3595.26 3587.80 37.03 o 6 0 0 1779.06 1618.09 20.35 o 8 0 0 7974.67 7835.28 172.06 o 10 0 0 64.40 67.09 4.01 o 12 0 0 3351.97 3371.60 111.05 o 14 0 0 1774.48 1886.90 69.69 o 2 1 0 8648.59 8224.54 55.04 o 3 1 0 11416.53 10901.66 80.87 o 4 1 0 11047.51 10653.29 70.56 o 5 1 0 1259.09 1214.99 8.44 o 6 1 0 200.19 253.99 2.56 o 7 1 0 5.34 6.26 1.96 o 8 1 0 8.66 13.35 1.84 o 9 1 0 227.04 222.14 5.91 o 10 1 0 922.24 915.71 17.62 o 11 1 0 579.40 604.07 14.26 o 12 1 0 695.00 769.07 16.21 o 13 1 0 10.19 17.29 6.76 o 14 1 0 154.65 129.81 11.01 o 0 2 0 2921.39 2934.87 42.04 o 1 2 0 26062.04 24442.70 383.42 o 2 2 0 325.22 303.43 2.48 o 3 2 0 228.55 209.53 1.81 o 4 2 0 249.95 261.06 2.17 o 5 2 0 6782.08 6850.00 48.11 o 6 2 0 905.18 921.07 6.72 o 7 2 0 7331.72 7401.26 59.52 o 8 2 0 334.67 323.79 5.07 o 9 2 0 3013.58 2932.71 33.35 o 10 2 0 165.59 138.02 4.96 o 11 2 0 131.36 126.48 5.42 o 12 2 0 1.71 2.64 6.64 o 13 2 0 1933.50 1957.60 54.61 o 14 2 0 341.60 342.44 15.21 o 1 3 0 1057.76 1165.76 11.84 o 2 3 0 241.87 220.50 2.40 o 3 3 0 824.02 693.63 5.34 o 4 3 0 508.12 470.22 3.68 o 5 3 0 120.12 93.22 1.70 o 6 3 0 4358.22 4494.99 36.79 o 7 3 0 1079.02 1097.85 11.07 o 8 3 0 1796.23 1756.78 18.65 o 9 3 0 1311.58 1306.40 16.68 o 10 3 0 17.62 23.72 2.90 o 11 3 0 590.17 613.11 14.49 o 12 3 0 5.89 2.54 6.55 o 13 3 0 98.73 101.87 11.25 o 14 3 0 2.13 25.18 14.29 o 0 4 0 8000.74 8319.18 96.17 o 1 4 0 2239.69 2311.19 20.40 o 2 4 0 7920.03 7877.02 58.84 o 3 4 0 1523.21 1565.77 11.98 o 4 4 0 270.73 251.97 2.58 o 5 4 0 3.34 5.38 1.33 o 6 4 0 5711.75 5657.01 50.31 o 7 4 0 3597.90 3565.12 32.68 o 8 4 0 5626.04 5677.71 62.61 o 9 4 0 14.52 13.71 1.34 o 10 4 0 125.85 133.49 4.51 o 11 4 0 4.66 -3.06 6.19 o 12 4 0 1278.35 1319.09 31.72 o 13 4 0 80.82 92.11 8.58 o 14 4 0 387.88 416.28 29.67 o 1 5 0 201.92 214.54 3.29 o 2 5 0 1732.01 1647.78 13.11 o 3 5 0 69.28 76.64 1.59 o 4 5 0 3019.76 2807.37 23.42 o 5 5 0 1679.05 1721.34 14.86 o 6 5 0 529.05 526.86 6.88 o 7 5 0 12.73 14.64 1.63 o 8 5 0 395.18 381.33 5.21 o 9 5 0 60.08 67.98 3.35 o 10 5 0 1846.25 1962.11 34.91 o 11 5 0 183.62 186.97 7.13 o 12 5 0 1368.68 1378.99 31.44 o 13 5 0 57.70 58.45 9.44 o 0 6 0 433.98 378.48 5.21 o 1 6 0 8811.14 8751.60 75.88 o 2 6 0 6019.52 6427.73 56.75 o 3 6 0 2232.20 2354.13 20.93 o 4 6 0 197.08 237.02 2.89 o 5 6 0 4344.68 4340.26 43.14 o 6 6 0 5526.33 5529.09 55.64 o 7 6 0 5842.13 5892.82 62.98 o 8 6 0 374.95 355.79 7.29 o 9 6 0 792.41 796.71 15.04 o 10 6 0 39.90 30.74 5.00 o 11 6 0 94.08 98.26 6.35 o 12 6 0 200.38 212.56 10.56 o 13 6 0 1028.25 1025.82 33.85 o 1 7 0 4368.21 4614.95 46.72 o 2 7 0 3552.73 3939.65 35.39 o 3 7 0 3465.32 3258.06 28.26 o 4 7 0 1385.93 1403.23 13.62 o 5 7 0 1339.40 1381.67 14.44 o 6 7 0 6.25 7.93 2.63 o 7 7 0 121.81 108.91 3.13 o 8 7 0 342.39 344.04 7.78 o 9 7 0 2492.78 2628.53 43.15 o 10 7 0 4.62 7.56 4.89 o 11 7 0 1086.90 1113.11 26.43 o 12 7 0 7.47 2.69 6.62 o 13 7 0 528.47 531.46 23.04 o 0 8 0 697.88 607.91 10.01 o 1 8 0 1379.13 1343.19 15.30 o 2 8 0 2879.41 2902.14 31.99 o 3 8 0 15.35 15.45 2.60 o 4 8 0 556.86 564.16 7.53 o 5 8 0 846.20 847.18 13.15 o 6 8 0 7469.64 7562.19 98.58 o 7 8 0 627.30 647.03 10.85 o 8 8 0 1725.27 1695.84 26.47 o 9 8 0 224.00 220.52 6.71 o 10 8 0 40.71 50.10 6.50 o 11 8 0 100.15 109.25 10.77 o 12 8 0 477.11 504.77 18.84 o 1 9 0 517.78 493.74 6.56 o 2 9 0 656.25 677.80 11.74 o 3 9 0 137.80 136.06 4.77 o 4 9 0 2560.88 2554.59 32.58 o 5 9 0 104.02 90.60 4.16 o 6 9 0 294.32 288.13 8.29 o 7 9 0 169.28 180.19 8.50 o 8 9 0 157.68 155.82 5.87 o 9 9 0 165.93 164.01 6.04 o 10 9 0 1545.99 1590.87 38.03 o 11 9 0 1.59 25.13 8.47 o 12 9 0 278.51 314.57 31.81 o 0 10 0 166.29 154.70 7.33 o 1 10 0 4961.11 5048.09 70.74 o 2 10 0 71.25 77.47 5.83 o 3 10 0 145.09 127.64 5.74 o 4 10 0 316.82 307.37 7.60 o 5 10 0 851.39 860.78 15.14 o 6 10 0 1165.08 1203.71 22.70 o 7 10 0 2769.66 2816.15 58.72 o 8 10 0 649.79 677.89 13.92 o 9 10 0 6.41 9.04 5.92 o 10 10 0 19.77 28.69 5.29 o 11 10 0 189.16 196.92 11.84 o 1 11 0 179.00 197.47 4.78 o 2 11 0 462.58 486.35 8.89 o 3 11 0 1875.14 2000.66 31.41 o 4 11 0 82.21 67.49 4.84 o 5 11 0 1295.60 1357.34 24.60 o 6 11 0 635.32 658.73 13.96 o 7 11 0 19.59 24.62 5.33 o 8 11 0 40.96 39.10 5.36 o 9 11 0 400.24 405.48 11.42 o 10 11 0 36.92 49.59 7.50 o 0 12 0 620.57 635.37 18.78 o 1 12 0 1357.48 1354.89 24.74 o 2 12 0 1057.20 1005.07 20.82 o 3 12 0 84.32 78.15 4.13 o 4 12 0 417.81 423.53 10.95 o 5 12 0 303.01 282.25 8.56 o 6 12 0 578.51 532.91 13.48 o 7 12 0 618.91 651.73 20.90 o 8 12 0 168.23 167.06 7.86 o 9 12 0 287.88 260.92 10.52 o 1 13 0 227.73 231.06 8.61 o 2 13 0 1382.08 1446.91 30.03 o 3 13 0 395.74 387.49 11.17 o 4 13 0 128.80 120.66 7.82 o 5 13 0 221.42 239.39 9.71 o 6 13 0 284.78 284.29 11.18 o 7 13 0 59.36 61.97 7.72 o 8 13 0 40.45 35.07 7.58 o 0 14 0 960.24 922.80 36.41 o 1 14 0 143.74 125.11 8.99 o 2 14 0 56.55 53.75 8.46 o 3 14 0 2.15 -2.91 7.39 o 4 14 0 372.14 344.38 14.11 o 5 14 0 117.27 135.25 13.10 o 6 14 0 632.11 599.55 22.26 o 7 14 0 196.17 232.05 27.39 o 1 15 0 96.65 91.79 10.58 o 2 15 0 15.15 -1.53 7.84 o 3 15 0 644.27 634.12 25.05 o 4 15 0 62.49 72.00 14.68 o 5 15 0 341.60 364.32 29.18 o 2 0 1 269.80 267.49 2.20 o 3 0 1 9706.55 9786.94 72.61 o 4 0 1 8871.89 8729.35 64.48 o 5 0 1 410.79 375.68 4.08 o 6 0 1 183.55 221.66 4.34 o 7 0 1 3229.74 3102.03 27.27 o 8 0 1 78.07 79.29 2.50 o 9 0 1 200.18 195.08 4.61 o 10 0 1 2128.65 2081.64 28.70 o 11 0 1 165.30 156.08 5.70 o 12 0 1 932.32 968.40 19.79 o 13 0 1 716.27 700.41 15.07 o 14 0 1 24.24 31.89 8.94 o -14 1 1 89.15 86.65 9.87 o -13 1 1 161.80 177.74 9.59 o -12 1 1 663.61 609.20 13.87 o -11 1 1 750.25 756.14 17.16 o -10 1 1 1397.15 1363.04 23.62 o -9 1 1 2025.65 2028.93 24.94 o -8 1 1 585.47 612.10 8.63 o -7 1 1 860.21 815.76 7.67 o -6 1 1 1279.46 1241.19 10.83 o -5 1 1 159.83 197.23 2.32 o -4 1 1 4125.22 4089.77 28.23 o -3 1 1 11620.64 11476.10 82.37 o -2 1 1 2907.33 2917.12 24.20 o -1 1 1 3464.62 3272.94 114.61 o 1 1 1 2932.30 2789.17 97.39 o 2 1 1 3766.19 3767.26 26.63 o 3 1 1 9792.08 9584.47 67.79 o 4 1 1 3680.84 3667.53 25.59 o 5 1 1 446.19 492.95 3.76 o 6 1 1 1352.06 1326.12 10.68 o 7 1 1 990.62 958.83 10.91 o 8 1 1 698.33 757.84 8.69 o 9 1 1 1990.93 1992.63 28.19 o 10 1 1 1252.98 1215.89 19.34 o 11 1 1 704.75 704.99 12.34 o 12 1 1 667.58 651.63 16.91 o 13 1 1 193.35 209.21 8.59 o 14 1 1 170.36 170.87 9.86 o -14 2 1 670.70 713.78 23.02 o -13 2 1 796.81 835.30 25.35 o -12 2 1 304.96 307.48 9.53 o -11 2 1 921.52 893.40 18.57 o -10 2 1 190.56 181.51 6.41 o -9 2 1 3426.22 3366.62 40.11 o -8 2 1 2618.44 2634.67 26.23 o -7 2 1 224.72 243.50 3.18 o -6 2 1 10808.86 10886.39 84.75 o -5 2 1 2712.84 2671.48 20.60 o -4 2 1 477.74 523.06 4.92 o -3 2 1 12700.33 12573.03 92.29 o -2 2 1 6336.53 6104.42 46.45 o -1 2 1 4606.01 4434.96 39.21 o 0 2 1 1730.51 1746.57 14.71 o 1 2 1 5188.19 5061.77 42.87 o 2 2 1 5668.96 5482.38 43.95 o 3 2 1 12253.24 12111.97 87.46 o 4 2 1 322.68 361.88 3.47 o 5 2 1 2879.93 2846.84 20.01 o 6 2 1 10649.46 10718.58 71.69 o 7 2 1 193.25 211.66 2.63 o 8 2 1 2701.97 2648.32 25.64 o 9 2 1 3317.07 3245.13 36.55 o 10 2 1 165.77 141.12 4.39 o 11 2 1 945.60 946.95 18.17 o 12 2 1 456.35 443.23 11.95 o 13 2 1 760.81 796.72 20.73 o 14 2 1 756.31 741.49 26.27 o -14 3 1 273.41 261.62 13.05 o -13 3 1 547.70 503.55 20.55 o -12 3 1 356.53 353.32 11.99 o -11 3 1 839.96 849.33 17.52 o -10 3 1 2528.18 2567.88 40.53 o -9 3 1 1463.31 1396.15 20.64 o -8 3 1 2673.87 2755.75 24.40 o -7 3 1 1290.63 1232.90 11.22 o -6 3 1 2741.47 2744.09 22.72 o -5 3 1 684.17 650.78 5.36 o -4 3 1 10292.26 10521.22 86.13 o -3 3 1 2258.05 2277.33 17.39 o -2 3 1 6392.43 6238.28 52.92 o -1 3 1 10722.10 10515.69 97.49 o 0 3 1 4020.67 4142.54 45.23 o 1 3 1 11514.35 11264.56 95.58 o 2 3 1 6683.96 6551.67 55.76 o 3 3 1 1702.13 1700.88 14.42 o 4 3 1 10032.12 10206.48 71.11 o 5 3 1 620.02 560.88 4.73 o 6 3 1 2821.53 2786.88 23.39 o 7 3 1 1187.06 1134.23 11.42 o 8 3 1 2167.00 2201.66 19.63 o 9 3 1 1679.52 1631.88 20.45 o 10 3 1 2693.82 2737.58 38.62 o 11 3 1 933.89 946.07 19.32 o 12 3 1 323.34 311.65 13.34 o 13 3 1 663.07 674.36 21.35 o 14 3 1 236.87 225.29 13.66 o -14 4 1 127.37 115.11 14.79 o -13 4 1 483.26 482.54 23.43 o -12 4 1 341.92 358.43 11.58 o -11 4 1 350.71 348.54 13.62 o -10 4 1 2190.12 2147.91 37.23 o -9 4 1 608.97 620.27 10.88 o -8 4 1 2877.07 2871.59 28.68 o -7 4 1 3299.67 3280.94 28.78 o -6 4 1 1156.60 1130.20 10.81 o -5 4 1 4355.40 4400.85 35.95 o -4 4 1 3494.44 3549.87 27.99 o -3 4 1 5240.50 5397.75 43.32 o -2 4 1 8756.93 8764.80 65.42 o -1 4 1 7777.71 7930.86 79.00 o 0 4 1 678.60 665.98 5.81 o 1 4 1 6568.11 6614.99 56.78 o 2 4 1 8055.56 8026.89 70.20 o 3 4 1 5444.87 5622.17 45.30 o 4 4 1 3675.42 3753.32 28.38 o 5 4 1 4358.77 4402.44 33.03 o 6 4 1 1184.33 1167.93 10.68 o 7 4 1 3079.25 2960.11 25.83 o 8 4 1 3075.72 3063.94 31.78 o 9 4 1 625.56 625.37 9.20 o 10 4 1 2201.46 2216.04 33.97 o 11 4 1 339.37 320.25 8.55 o 12 4 1 263.63 263.76 8.61 o 13 4 1 630.02 630.73 20.41 o 14 4 1 86.56 76.38 13.98 o -13 5 1 90.41 85.75 10.49 o -12 5 1 515.43 546.54 15.63 o -11 5 1 1203.44 1198.80 24.80 o -10 5 1 241.88 219.69 7.01 o -9 5 1 925.45 910.21 13.04 o -8 5 1 455.74 460.50 7.19 o -7 5 1 706.23 723.62 7.71 o -6 5 1 2005.08 2022.08 18.77 o -5 5 1 3480.00 3526.50 27.74 o -4 5 1 1065.74 1055.26 11.13 o -3 5 1 7973.65 8269.72 62.67 o -2 5 1 4426.11 4669.36 37.11 o -1 5 1 1469.47 1428.02 14.28 o 0 5 1 2439.05 2317.20 19.36 o 1 5 1 1120.55 1091.72 10.96 o 2 5 1 5190.67 5511.37 44.89 o 3 5 1 6922.48 7142.53 62.01 o 4 5 1 720.89 704.53 7.24 o 5 5 1 3791.70 3837.32 33.08 o 6 5 1 2691.21 2730.02 24.53 o 7 5 1 516.76 522.13 6.00 o 8 5 1 354.10 343.33 6.16 o 9 5 1 932.13 927.25 13.42 o 10 5 1 287.28 251.61 7.82 o 11 5 1 1020.14 1066.03 21.92 o 12 5 1 394.94 396.73 14.49 o 13 5 1 132.48 156.47 14.61 o -13 6 1 27.12 24.99 6.49 o -12 6 1 314.47 311.87 13.50 o -11 6 1 530.75 511.61 15.70 o -10 6 1 111.63 106.72 6.29 o -9 6 1 1041.03 1047.30 15.25 o -8 6 1 1195.53 1165.42 15.40 o -7 6 1 472.59 452.86 6.07 o -6 6 1 521.26 515.90 6.15 o -5 6 1 1591.03 1587.52 14.78 o -4 6 1 1014.66 1058.85 9.58 o -3 6 1 3765.07 3776.47 30.47 o -2 6 1 393.25 349.04 6.07 o -1 6 1 977.90 1006.46 10.07 o 0 6 1 17995.33 18860.68 167.09 o 1 6 1 967.11 1002.43 8.69 o 2 6 1 573.69 544.42 5.74 o 3 6 1 3704.17 3653.11 30.64 o 4 6 1 1285.23 1304.96 14.69 o 5 6 1 2002.22 2021.77 19.76 o 6 6 1 210.50 212.58 3.16 o 7 6 1 335.95 318.72 5.44 o 8 6 1 1091.10 1050.99 13.93 o 9 6 1 1245.85 1271.63 18.70 o 10 6 1 82.31 86.73 5.58 o 11 6 1 437.58 438.04 10.84 o 12 6 1 418.67 393.00 13.14 o 13 6 1 41.31 23.57 12.04 o -13 7 1 368.39 367.23 17.83 o -12 7 1 508.36 533.58 18.65 o -11 7 1 642.69 639.80 20.80 o -10 7 1 1222.94 1188.56 24.24 o -9 7 1 522.45 506.74 9.69 o -8 7 1 239.63 225.42 6.45 o -7 7 1 194.00 185.20 4.61 o -6 7 1 241.94 230.73 3.84 o -5 7 1 1052.99 1047.55 10.70 o -4 7 1 2217.08 2235.28 20.26 o -3 7 1 1674.22 1742.35 15.30 o -2 7 1 3818.40 3876.64 39.19 o -1 7 1 975.79 990.74 11.11 o 0 7 1 299.71 298.71 3.55 o 1 7 1 1343.00 1432.10 13.06 o 2 7 1 4075.26 4120.30 38.56 o 3 7 1 1581.05 1614.53 15.94 o 4 7 1 2062.37 2056.98 20.36 o 5 7 1 1347.23 1352.61 15.45 o 6 7 1 358.16 345.68 5.48 o 7 7 1 42.50 42.25 2.88 o 8 7 1 231.00 227.94 5.59 o 9 7 1 622.40 595.13 14.31 o 10 7 1 930.65 916.22 19.71 o 11 7 1 509.81 521.85 15.59 o 12 7 1 436.32 421.32 14.69 o 13 7 1 516.76 517.94 22.78 o -12 8 1 162.55 172.14 11.31 o -11 8 1 158.33 138.13 8.67 o -10 8 1 458.47 458.73 13.70 o -9 8 1 1234.59 1294.37 24.20 o -8 8 1 890.15 863.24 13.76 o -7 8 1 2242.24 2241.49 31.95 o -6 8 1 356.75 356.02 5.82 o -5 8 1 234.69 209.43 3.27 o -4 8 1 1464.19 1497.48 16.93 o -3 8 1 844.88 820.11 9.58 o -2 8 1 3308.01 3295.42 37.58 o -1 8 1 1629.29 1611.71 18.24 o 0 8 1 1546.00 1521.71 17.48 o 1 8 1 1957.07 1997.49 22.78 o 2 8 1 2911.42 2895.87 34.63 o 3 8 1 1040.99 974.88 12.83 o 4 8 1 1455.92 1494.11 19.45 o 5 8 1 477.03 443.00 8.05 o 6 8 1 557.69 552.18 8.97 o 7 8 1 1976.94 1984.14 27.46 o 8 8 1 805.33 794.77 13.66 o 9 8 1 1155.61 1193.19 21.63 o 10 8 1 544.65 532.47 15.74 o 11 8 1 112.87 113.34 8.53 o 12 8 1 243.10 246.84 12.25 o -12 9 1 45.96 35.91 13.53 o -11 9 1 1083.66 1173.10 41.01 o -10 9 1 73.51 68.69 7.01 o -9 9 1 871.21 842.54 18.64 o -8 9 1 744.99 759.25 18.22 o -7 9 1 83.04 69.64 4.51 o -6 9 1 429.23 429.25 7.63 o -5 9 1 2071.16 2164.19 27.95 o -4 9 1 175.25 156.78 3.92 o -3 9 1 4863.01 4737.58 59.55 o -2 9 1 431.20 426.58 9.34 o -1 9 1 73.54 65.68 3.07 o 0 9 1 3625.53 3672.31 42.66 o 1 9 1 12.62 19.51 3.25 o 2 9 1 292.79 298.14 5.32 o 3 9 1 4732.75 4760.12 54.17 o 4 9 1 258.12 233.56 4.25 o 5 9 1 2226.23 2193.80 31.64 o 6 9 1 326.38 317.30 9.84 o 7 9 1 67.53 63.13 4.96 o 8 9 1 778.38 791.68 14.49 o 9 9 1 901.20 915.33 20.75 o 10 9 1 60.08 51.51 9.03 o 11 9 1 1007.88 1064.87 27.70 o 12 9 1 97.03 102.00 11.58 o -11 10 1 416.21 427.43 17.85 o -10 10 1 86.56 85.82 7.60 o -9 10 1 129.67 146.75 12.25 o -8 10 1 752.59 780.41 15.62 o -7 10 1 1535.11 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