#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:38:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181267 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234550.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_2234550_Fobs loop_ _publ_author_name 'Neis, Christian' 'Merten, G\"unter J.' 'Hegetschweiler, Kaspar' _publ_section_title ; 1,3-Diammonio-1,2,3-trideoxy-cis-inositol sulfate ; _journal_coeditor_code BX2402 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1425 _journal_page_last o1426 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.461 _cell_angle_gamma 90.000 _cell_length_a 9.2151 _cell_length_b 6.6673 _cell_length_c 17.2671 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bx2402Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sh2655 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.73 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6 0 0 1534.78 1545.18 46.33 o 8 0 0 1067.27 1027.69 35.54 o 10 0 0 19.01 23.12 2.05 o 2 1 0 714.03 723.01 12.98 o 3 1 0 162.41 132.35 2.11 o 4 1 0 2476.66 2781.89 32.52 o 5 1 0 13.46 7.57 0.83 o 6 1 0 121.35 135.01 4.39 o 7 1 0 1434.87 1550.68 36.65 o 8 1 0 1407.37 1387.12 14.82 o 9 1 0 264.71 262.95 3.03 o 10 1 0 14.40 11.44 1.79 o 0 2 0 136.84 154.88 6.05 o 2 2 0 17.93 35.04 0.91 o 3 2 0 987.21 1052.52 24.37 o 4 2 0 60.79 53.45 1.23 o 5 2 0 310.66 287.21 2.80 o 6 2 0 20.90 21.46 1.25 o 7 2 0 3951.41 4120.37 89.93 o 8 2 0 187.67 187.73 2.36 o 9 2 0 40.24 39.81 1.94 o 10 2 0 57.26 60.28 2.05 o 2 3 0 102.34 112.07 1.92 o 3 3 0 2746.93 2844.24 71.72 o 4 3 0 15.57 14.20 0.81 o 5 3 0 1501.65 1536.39 31.09 o 6 3 0 47.52 50.79 1.28 o 7 3 0 157.78 163.75 3.80 o 8 3 0 522.09 517.61 12.17 o 9 3 0 200.19 203.75 2.17 o 0 4 0 1417.08 1377.03 28.67 o 1 4 0 1954.73 1952.89 24.21 o 2 4 0 126.94 125.72 1.61 o 3 4 0 653.21 671.98 11.74 o 4 4 0 174.67 179.51 3.97 o 5 4 0 255.57 250.06 5.25 o 6 4 0 662.50 668.22 12.37 o 7 4 0 85.93 87.05 1.72 o 8 4 0 29.40 26.86 1.54 o 9 4 0 422.21 446.77 3.01 o 1 5 0 162.04 167.53 3.22 o 2 5 0 833.75 859.16 15.61 o 3 5 0 110.81 107.47 1.33 o 4 5 0 40.53 37.27 0.96 o 5 5 0 153.53 161.69 3.19 o 6 5 0 374.85 398.50 7.51 o 7 5 0 402.86 392.99 5.73 o 8 5 0 0.17 1.01 1.23 o 0 6 0 1422.66 1371.45 48.46 o 1 6 0 831.21 835.96 19.94 o 2 6 0 904.70 917.54 15.81 o 3 6 0 200.27 227.04 5.14 o 4 6 0 834.45 929.60 17.04 o 5 6 0 25.52 31.97 1.13 o 6 6 0 285.98 276.56 5.32 o 7 6 0 155.67 158.08 1.77 o 1 7 0 12.76 14.22 0.92 o 2 7 0 220.63 226.73 2.60 o 3 7 0 0.75 1.46 0.77 o 4 7 0 69.15 79.26 2.66 o 5 7 0 70.81 73.79 2.16 o -9 0 1 296.91 267.70 6.14 o -7 0 1 27.02 20.54 1.90 o -5 0 1 216.59 233.27 5.31 o -3 0 1 635.03 649.23 27.69 o -1 0 1 17.95 7.69 2.96 o 7 0 1 349.94 341.28 11.03 o 9 0 1 321.96 312.51 3.74 o -10 1 1 528.22 535.30 7.01 o -9 1 1 117.64 132.52 2.56 o -8 1 1 836.29 848.44 6.15 o -7 1 1 22.95 25.47 1.78 o -6 1 1 0.56 1.44 0.89 o -5 1 1 412.60 370.64 15.66 o -4 1 1 1024.48 1026.82 29.88 o -3 1 1 1321.54 1397.95 37.29 o -1 1 1 641.19 751.37 20.21 o 0 1 1 4.93 6.50 2.63 o 1 1 1 262.48 286.62 5.03 o 2 1 1 517.17 587.71 10.88 o 3 1 1 553.97 598.93 6.01 o 4 1 1 187.68 165.22 2.92 o 5 1 1 756.47 775.05 6.75 o 6 1 1 256.01 239.19 3.31 o 7 1 1 73.03 71.52 1.83 o 8 1 1 1038.82 1004.92 20.22 o 9 1 1 2.54 3.85 1.39 o 10 1 1 196.21 181.53 3.37 o -10 2 1 69.22 60.33 2.11 o -9 2 1 392.45 378.72 4.29 o -8 2 1 281.53 273.84 2.52 o -7 2 1 193.41 187.07 2.54 o -6 2 1 136.30 126.41 2.21 o -5 2 1 81.39 95.12 3.28 o -4 2 1 659.28 655.77 14.57 o -3 2 1 68.23 80.25 2.00 o -2 2 1 1068.03 1105.32 18.12 o -1 2 1 844.72 907.27 14.33 o 0 2 1 1337.08 1504.63 23.33 o 1 2 1 2482.16 2786.68 79.13 o 2 2 1 6.41 2.62 0.73 o 3 2 1 8.02 11.66 0.91 o 4 2 1 1.19 2.96 1.11 o 5 2 1 52.95 53.58 0.97 o 6 2 1 996.71 1029.76 12.05 o 7 2 1 13.44 17.34 1.42 o 8 2 1 422.05 444.03 12.08 o 9 2 1 185.45 205.04 2.57 o 10 2 1 741.90 763.00 4.32 o -10 3 1 2.38 3.23 1.69 o -9 3 1 1134.02 1105.99 36.11 o -8 3 1 141.19 134.22 2.59 o -7 3 1 1623.82 1608.10 29.55 o -6 3 1 200.05 207.91 4.14 o -5 3 1 205.26 202.49 4.16 o -4 3 1 21.72 21.27 0.70 o -3 3 1 184.82 246.31 2.99 o -2 3 1 357.09 406.11 5.14 o -1 3 1 39.63 15.27 0.88 o 0 3 1 272.23 267.81 3.23 o 1 3 1 2368.16 2716.08 51.89 o 2 3 1 323.64 319.63 4.41 o 3 3 1 105.88 132.67 3.41 o 4 3 1 493.83 486.32 6.69 o 5 3 1 357.24 359.56 6.28 o 6 3 1 595.21 590.16 7.67 o 7 3 1 950.30 937.51 21.70 o 8 3 1 0.62 2.64 1.48 o 9 3 1 143.79 138.10 2.09 o -9 4 1 283.20 289.37 12.66 o -8 4 1 5.02 6.16 1.42 o -7 4 1 38.33 39.17 1.36 o -6 4 1 49.59 54.18 1.38 o -5 4 1 273.85 263.12 5.60 o -4 4 1 138.05 134.68 2.45 o -3 4 1 403.12 404.99 6.34 o -2 4 1 2.36 6.07 0.69 o -1 4 1 503.25 521.89 8.30 o 0 4 1 259.28 251.75 3.71 o 1 4 1 914.56 856.67 16.60 o 2 4 1 85.50 69.07 1.39 o 3 4 1 352.65 341.46 8.10 o 4 4 1 280.98 279.97 4.82 o 5 4 1 886.47 893.58 14.05 o 6 4 1 898.30 902.68 12.28 o 7 4 1 888.00 916.76 27.31 o 8 4 1 49.72 55.06 1.89 o 9 4 1 73.52 69.70 2.76 o -8 5 1 511.15 477.24 18.66 o -7 5 1 184.26 184.58 3.55 o -6 5 1 259.53 269.99 3.23 o -5 5 1 96.27 95.81 2.28 o -4 5 1 831.63 845.95 14.08 o -3 5 1 143.77 158.46 3.02 o -2 5 1 2043.59 2108.21 41.86 o -1 5 1 348.95 350.04 4.99 o 0 5 1 467.88 462.18 8.33 o 1 5 1 587.67 590.04 12.66 o 2 5 1 91.08 82.75 1.80 o 3 5 1 507.20 511.48 8.15 o 4 5 1 58.93 54.55 1.93 o 5 5 1 97.67 92.78 1.18 o 6 5 1 0.18 1.20 0.94 o 7 5 1 14.94 16.81 1.11 o 8 5 1 105.34 108.90 1.97 o -7 6 1 3.11 0.65 1.30 o -6 6 1 66.47 67.04 1.69 o -5 6 1 154.82 153.50 2.67 o -4 6 1 6.67 11.69 1.01 o -3 6 1 439.96 408.09 7.51 o -2 6 1 130.76 128.50 2.61 o -1 6 1 1413.47 1429.15 27.06 o 0 6 1 2.75 5.65 0.75 o 1 6 1 66.47 67.66 1.36 o 2 6 1 41.30 35.08 0.89 o 3 6 1 394.83 391.74 4.51 o 4 6 1 299.60 268.05 5.76 o 5 6 1 622.14 630.12 7.99 o 6 6 1 893.13 864.94 10.34 o -5 7 1 249.86 240.41 3.22 o -4 7 1 361.17 339.84 2.09 o -3 7 1 244.08 221.35 4.38 o -2 7 1 95.11 97.71 3.13 o -1 7 1 232.97 247.63 5.46 o 0 7 1 5.14 4.79 0.92 o 1 7 1 127.95 132.87 4.99 o 2 7 1 131.38 120.16 3.32 o 3 7 1 140.93 146.12 3.22 o 4 7 1 4.18 6.56 0.98 o -8 0 2 99.10 116.46 3.00 o -6 0 2 633.71 622.81 5.25 o -4 0 2 688.83 609.21 31.20 o 0 0 2 455.86 408.78 6.97 o 6 0 2 3273.76 3338.49 165.31 o 8 0 2 1295.61 1515.20 44.51 o 10 0 2 10.36 8.81 1.88 o -10 1 2 14.96 11.77 1.95 o -9 1 2 501.37 461.58 14.62 o -8 1 2 951.78 907.26 7.84 o -7 1 2 596.97 594.31 4.06 o -6 1 2 1624.40 1673.18 34.49 o -5 1 2 114.96 103.54 5.30 o -4 1 2 593.35 570.98 16.12 o 2 1 2 203.09 236.69 5.92 o 3 1 2 1058.22 965.68 12.44 o 4 1 2 630.47 628.85 5.67 o 5 1 2 536.82 511.41 9.02 o 6 1 2 563.32 589.57 11.06 o 7 1 2 1.62 1.46 0.84 o 8 1 2 2.19 4.44 1.00 o 9 1 2 2.14 1.53 1.06 o 10 1 2 7.64 6.11 1.34 o -10 2 2 35.67 43.30 2.01 o -9 2 2 286.89 275.87 8.49 o -8 2 2 32.98 30.12 1.45 o -7 2 2 171.13 177.25 2.46 o -6 2 2 3710.53 3941.30 155.65 o -5 2 2 638.86 641.44 6.23 o -4 2 2 1154.72 1152.46 20.90 o -3 2 2 1262.52 1258.27 16.41 o 0 2 2 300.42 345.69 3.61 o 1 2 2 547.42 659.35 8.96 o 2 2 2 295.78 326.74 4.64 o 3 2 2 1431.92 1555.03 20.60 o 4 2 2 1061.09 1039.44 13.70 o 5 2 2 0.65 4.23 0.77 o 6 2 2 1590.71 1625.67 16.23 o 7 2 2 555.67 574.19 5.78 o 8 2 2 256.52 254.61 6.54 o 9 2 2 183.90 185.92 7.37 o 10 2 2 24.73 18.97 2.13 o -10 3 2 83.72 77.37 2.07 o -9 3 2 12.56 16.89 1.61 o -8 3 2 510.55 504.07 22.48 o -7 3 2 78.04 72.15 1.51 o -6 3 2 113.71 110.24 4.49 o -5 3 2 100.07 107.00 1.94 o -4 3 2 344.15 329.17 4.75 o -3 3 2 346.65 365.45 7.18 o -2 3 2 1477.41 1550.76 28.88 o -1 3 2 296.98 303.95 5.60 o 0 3 2 204.73 195.27 2.01 o 1 3 2 257.08 266.87 3.26 o 2 3 2 2608.24 2704.65 29.89 o 3 3 2 46.36 46.69 1.41 o 4 3 2 71.89 76.73 0.94 o 5 3 2 1705.80 1760.60 11.82 o 6 3 2 184.68 176.55 1.91 o 7 3 2 19.23 20.25 1.13 o 8 3 2 209.68 221.62 6.76 o 9 3 2 442.38 442.09 11.46 o -9 4 2 41.37 35.18 1.93 o -8 4 2 122.06 131.70 6.72 o -7 4 2 26.03 25.84 1.15 o -6 4 2 239.92 245.22 6.30 o -5 4 2 402.77 395.41 7.43 o -4 4 2 350.86 369.57 3.92 o -3 4 2 508.71 505.99 9.23 o -2 4 2 388.21 401.73 6.72 o -1 4 2 1488.27 1531.15 25.25 o 0 4 2 0.60 0.91 0.69 o 1 4 2 1057.49 1047.38 16.80 o 2 4 2 272.96 289.21 7.52 o 3 4 2 313.56 299.99 6.16 o 4 4 2 474.43 458.19 9.89 o 5 4 2 82.74 85.47 1.24 o 6 4 2 759.98 780.52 14.33 o 7 4 2 13.32 16.80 1.15 o 8 4 2 353.01 345.37 9.86 o 9 4 2 339.30 328.14 4.99 o -8 5 2 160.31 142.35 2.06 o -7 5 2 1.52 1.84 1.23 o -6 5 2 313.75 300.96 3.41 o -5 5 2 1334.52 1330.52 21.72 o -4 5 2 0.49 1.56 0.84 o -3 5 2 2192.10 2271.42 36.64 o -2 5 2 371.52 377.66 8.61 o -1 5 2 656.26 661.47 11.77 o 0 5 2 2.06 6.64 2.37 o 1 5 2 1177.97 1184.47 19.46 o 2 5 2 474.43 434.59 9.55 o 3 5 2 1659.74 1674.02 21.33 o 4 5 2 30.69 27.59 1.15 o 5 5 2 617.82 631.50 12.26 o 6 5 2 11.69 14.84 1.16 o 7 5 2 4.39 5.70 0.93 o 8 5 2 40.01 44.32 1.38 o -7 6 2 30.68 34.21 1.45 o -6 6 2 347.69 336.69 7.10 o -5 6 2 23.98 22.08 1.11 o -4 6 2 351.50 351.05 7.61 o -3 6 2 26.08 34.42 0.80 o -2 6 2 188.99 186.72 2.08 o -1 6 2 143.10 144.67 1.61 o 0 6 2 1.44 1.39 0.77 o 1 6 2 118.94 113.13 2.34 o 2 6 2 186.09 177.55 3.70 o 3 6 2 45.75 56.96 0.89 o 4 6 2 14.35 13.07 1.07 o 5 6 2 0.18 0.88 0.91 o 6 6 2 47.58 47.41 1.09 o -5 7 2 7.15 10.07 1.31 o -4 7 2 785.94 747.67 9.61 o -3 7 2 0.18 3.80 0.81 o -2 7 2 565.52 580.83 12.43 o -1 7 2 172.58 170.97 3.17 o 0 7 2 17.51 13.11 0.90 o 1 7 2 452.35 438.29 12.05 o 2 7 2 261.42 264.00 5.15 o 3 7 2 83.09 82.42 1.49 o 4 7 2 568.80 563.06 11.95 o -9 0 3 1061.64 1027.38 15.37 o -7 0 3 1838.75 1887.66 92.06 o -1 0 3 623.24 565.13 8.43 o 1 0 3 229.86 309.71 44.74 o 5 0 3 456.74 437.31 6.50 o 7 0 3 69.73 83.92 23.60 o 9 0 3 880.90 808.52 30.02 o -10 1 3 53.01 51.52 2.15 o -9 1 3 362.32 333.33 13.89 o -8 1 3 166.88 161.91 2.64 o -7 1 3 33.73 32.80 2.84 o -6 1 3 190.84 200.32 7.16 o -5 1 3 54.14 58.86 2.37 o -4 1 3 23.98 48.92 2.87 o -3 1 3 785.07 831.63 17.06 o -2 1 3 1530.29 1621.17 49.72 o 0 1 3 537.55 610.28 5.95 o 1 1 3 3036.62 3091.06 12.48 o 2 1 3 2419.37 2474.22 36.29 o 5 1 3 83.82 78.64 1.31 o 6 1 3 648.10 657.91 12.42 o 7 1 3 15.57 13.23 1.05 o 8 1 3 401.49 368.96 7.65 o 9 1 3 20.27 24.62 1.12 o 10 1 3 417.21 430.73 10.87 o -10 2 3 1012.04 974.85 14.63 o -9 2 3 7.62 10.53 1.51 o -8 2 3 196.27 197.45 4.95 o -7 2 3 75.36 81.86 2.59 o -6 2 3 48.39 44.99 2.96 o -5 2 3 741.74 748.03 54.37 o -4 2 3 85.89 85.51 1.23 o -3 2 3 210.68 190.42 2.84 o -2 2 3 522.05 445.03 3.51 o -1 2 3 1229.97 1250.59 28.44 o 0 2 3 44.99 25.17 0.93 o 1 2 3 19.06 24.07 4.17 o 2 2 3 772.37 852.54 13.13 o 3 2 3 35.10 37.40 1.19 o 4 2 3 30.42 30.94 1.22 o 5 2 3 8.78 10.49 0.68 o 6 2 3 10.75 8.18 0.91 o 7 2 3 45.41 45.67 1.15 o 8 2 3 130.29 126.40 2.25 o 9 2 3 191.94 195.69 4.45 o -10 3 3 138.92 141.26 5.67 o -9 3 3 48.42 48.76 1.53 o -8 3 3 1.42 1.78 1.49 o -7 3 3 419.77 411.70 15.54 o -6 3 3 2.70 4.88 1.29 o -5 3 3 37.70 37.87 1.15 o -4 3 3 28.06 26.51 0.76 o -3 3 3 765.81 766.79 6.83 o -2 3 3 597.22 582.99 7.09 o -1 3 3 944.63 928.70 22.47 o 0 3 3 121.06 114.26 1.88 o 1 3 3 831.05 850.06 13.61 o 2 3 3 930.23 1025.52 28.35 o 3 3 3 485.29 467.50 11.05 o 4 3 3 87.12 72.51 0.94 o 5 3 3 2865.88 2930.68 29.63 o 6 3 3 1613.52 1611.35 11.58 o 7 3 3 1185.45 1188.76 11.92 o 8 3 3 457.17 439.23 10.21 o 9 3 3 149.14 145.39 5.08 o -9 4 3 144.86 125.13 4.29 o -8 4 3 882.29 865.75 19.99 o -7 4 3 6.32 7.76 1.22 o -6 4 3 2221.75 2318.71 51.95 o -5 4 3 85.53 79.02 1.21 o -4 4 3 81.81 77.38 1.00 o -3 4 3 565.97 566.20 5.32 o -2 4 3 423.49 462.43 9.08 o -1 4 3 338.09 298.89 3.47 o 0 4 3 32.58 19.93 0.89 o 1 4 3 260.57 263.73 5.94 o 2 4 3 38.68 36.58 0.88 o 3 4 3 11.65 7.19 1.27 o 4 4 3 209.78 209.47 3.31 o 5 4 3 7.36 8.65 1.15 o 6 4 3 30.90 30.08 1.09 o 7 4 3 101.59 100.28 1.57 o 8 4 3 1.73 2.47 1.28 o -8 5 3 16.19 13.13 1.76 o -7 5 3 139.31 137.89 3.44 o -6 5 3 22.85 20.97 1.36 o -5 5 3 319.08 306.96 8.02 o -4 5 3 100.92 99.51 1.38 o -3 5 3 1270.94 1284.41 16.84 o -2 5 3 690.53 682.58 6.43 o -1 5 3 114.95 112.74 1.21 o 0 5 3 1311.46 1331.29 21.37 o 1 5 3 56.43 56.41 1.17 o 2 5 3 994.77 1036.10 21.51 o 3 5 3 47.90 58.91 1.30 o 4 5 3 1262.00 1264.65 22.24 o 5 5 3 473.88 449.21 8.57 o 6 5 3 425.95 432.01 6.84 o 7 5 3 411.39 387.77 3.13 o -7 6 3 555.69 568.31 3.15 o -6 6 3 145.06 141.35 3.01 o -5 6 3 741.74 741.69 15.94 o -4 6 3 272.06 261.86 4.82 o -3 6 3 290.63 284.34 5.93 o -2 6 3 85.96 81.21 1.04 o -1 6 3 397.91 392.22 4.74 o 0 6 3 267.59 248.20 6.77 o 1 6 3 2257.44 2222.04 69.80 o 2 6 3 42.64 50.53 1.05 o 3 6 3 96.90 73.81 1.84 o 4 6 3 262.74 271.42 5.52 o 5 6 3 603.68 615.84 7.54 o 6 6 3 22.01 21.31 1.08 o -5 7 3 321.06 340.11 1.95 o -4 7 3 195.07 179.74 2.70 o -3 7 3 556.87 600.24 10.99 o -2 7 3 20.33 22.76 1.05 o -1 7 3 47.71 51.48 1.00 o 0 7 3 353.44 343.56 5.49 o 1 7 3 126.14 130.79 2.94 o 2 7 3 360.57 371.67 4.48 o 3 7 3 196.70 180.19 4.18 o 4 7 3 805.99 796.78 16.05 o -8 0 4 1752.79 1770.30 78.82 o -4 0 4 1.46 3.05 1.48 o 2 0 4 2671.00 2719.49 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