#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214293.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_2214293_Fobs loop_ _publ_author_name 'Todd, Malcolm J.' 'Harrison, William T. A.' _publ_section_title ; Tetrakis(1,6-hexanediammonium) tetrakis(hydrogenarsenate) heptahydrate ; _journal_coeditor_code LH2394 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1891 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.665 _cell_angle_beta 108.018 _cell_angle_gamma 97.794 _cell_length_a 10.2206 _cell_length_b 11.2773 _cell_length_c 12.7211 _exptl_crystal_F_000 606.00 _reflns_d_resolution_high 0.7684 _[local]_cod_data_source_file lh2394Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT70 SOUTHHAMPTON DATA' _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, -y, -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 0 915.22 989.36 23.57 o 3 0 0 101.65 238.26 6.31 o 4 0 0 10411.94 9651.96 237.57 o 5 0 0 19.33 13.46 4.28 o 6 0 0 1572.53 1595.20 32.15 o 7 0 0 717.97 650.49 28.24 o 8 0 0 7.60 12.42 10.87 o 9 0 0 36.86 56.66 62.03 o 10 0 0 13.16 14.42 16.18 o 11 0 0 0.88 9.32 20.89 o 12 0 0 4.88 37.44 26.53 o -12 1 0 1559.62 1536.69 70.12 o -11 1 0 119.53 165.88 25.72 o -10 1 0 1580.79 1667.51 61.59 o -9 1 0 95.80 71.17 21.24 o -8 1 0 1816.92 1845.84 54.74 o -7 1 0 28.58 33.34 4.76 o -6 1 0 2993.39 2660.24 49.63 o -5 1 0 1300.75 1101.25 23.11 o -4 1 0 218.47 158.23 6.15 o -3 1 0 214.32 222.64 5.45 o -2 1 0 335.00 485.89 17.87 o 2 1 0 24220.98 22376.97 516.72 o 3 1 0 4425.30 3863.22 84.20 o 4 1 0 4102.31 3514.97 84.30 o 5 1 0 5945.25 5237.26 107.42 o 6 1 0 388.52 493.36 10.47 o 7 1 0 4582.09 4399.64 99.29 o 8 1 0 585.64 611.21 34.68 o 9 1 0 1190.59 1237.11 59.01 o 10 1 0 224.84 248.98 23.75 o 11 1 0 1691.83 1826.50 77.21 o -12 2 0 146.78 147.27 25.99 o -11 2 0 115.67 119.75 17.63 o -10 2 0 486.99 464.05 28.26 o -9 2 0 573.74 616.06 33.37 o -8 2 0 1725.23 1546.37 39.39 o -7 2 0 2043.88 2165.20 43.46 o -6 2 0 4092.86 3496.64 71.83 o -5 2 0 6347.73 5952.33 123.23 o -4 2 0 160.53 88.19 5.40 o -3 2 0 17451.20 15504.09 397.21 o -2 2 0 481.10 308.15 11.76 o -1 2 0 4797.63 5443.25 299.77 o 0 2 0 2474.34 1570.27 66.28 o 1 2 0 13343.49 13118.97 325.21 o 2 2 0 57.29 92.12 5.61 o 3 2 0 796.66 763.87 13.99 o 4 2 0 443.83 308.08 8.57 o 5 2 0 29.42 37.76 5.80 o 6 2 0 34.76 54.81 5.48 o 7 2 0 20.09 18.77 4.75 o 8 2 0 525.26 486.93 17.24 o 9 2 0 886.48 962.91 50.13 o 10 2 0 7.03 17.29 22.38 o 11 2 0 343.78 491.84 58.48 o -12 3 0 214.15 219.39 27.49 o -11 3 0 206.64 176.96 24.78 o -10 3 0 292.60 313.35 22.99 o -9 3 0 206.23 189.63 8.96 o -8 3 0 5.61 15.05 4.82 o -7 3 0 8.26 6.93 4.25 o -6 3 0 174.73 221.02 6.82 o -5 3 0 359.30 412.88 11.21 o -4 3 0 1070.70 1068.44 30.43 o -3 3 0 1078.45 1114.02 26.33 o -2 3 0 576.60 573.18 20.57 o -1 3 0 27099.04 31266.52 766.24 o 0 3 0 9279.74 8777.11 224.27 o 1 3 0 1255.51 1755.66 41.84 o 2 3 0 88.24 68.41 4.19 o 3 3 0 6210.46 6296.26 128.55 o 4 3 0 8216.82 7595.84 159.22 o 5 3 0 3643.21 3726.14 71.36 o 6 3 0 3566.22 3614.28 78.53 o 7 3 0 621.28 583.11 16.83 o 8 3 0 991.57 995.47 29.37 o 9 3 0 821.97 655.87 27.88 o 10 3 0 291.13 274.91 30.84 o 11 3 0 1.15 41.39 34.77 o -12 4 0 110.35 75.19 23.79 o -11 4 0 837.03 668.17 46.69 o -10 4 0 793.05 770.85 27.33 o -9 4 0 1623.04 1616.57 43.28 o -8 4 0 926.80 958.83 20.77 o -7 4 0 5956.20 5664.98 118.30 o -6 4 0 1959.58 1954.67 40.85 o -5 4 0 6298.24 6108.86 114.96 o -4 4 0 66.66 81.16 7.51 o -3 4 0 4487.55 4639.43 295.50 o -2 4 0 133.85 71.53 6.69 o -1 4 0 2317.53 2982.02 72.43 o 0 4 0 4.16 2.20 4.05 o 1 4 0 141.47 227.41 9.30 o 2 4 0 841.69 894.49 24.32 o 3 4 0 32.20 64.00 7.91 o 4 4 0 819.76 619.26 13.61 o 5 4 0 0.41 3.61 5.64 o 6 4 0 1323.72 1327.46 30.20 o 7 4 0 38.46 26.11 6.56 o 8 4 0 1487.96 1451.84 46.37 o 9 4 0 133.90 190.47 35.05 o 10 4 0 1280.19 1546.12 115.98 o -12 5 0 0.57 -16.28 20.93 o -11 5 0 47.57 87.42 45.42 o -10 5 0 105.25 96.06 8.68 o -9 5 0 10.80 10.46 6.41 o -8 5 0 1067.29 1103.88 23.62 o -7 5 0 64.78 82.71 6.94 o -6 5 0 3837.96 4026.62 80.35 o -5 5 0 176.48 167.49 6.99 o -4 5 0 4222.90 5140.37 133.90 o -3 5 0 2903.04 3212.36 131.27 o -2 5 0 6597.26 7003.73 147.33 o -1 5 0 878.90 1293.63 55.93 o 0 5 0 3003.75 2881.34 87.46 o 1 5 0 100.41 61.60 6.00 o 2 5 0 2062.52 2123.74 47.68 o 3 5 0 643.42 598.70 15.29 o 4 5 0 1867.99 1966.91 38.23 o 5 5 0 1061.55 942.99 28.63 o 6 5 0 654.66 689.57 21.67 o 7 5 0 64.67 55.27 8.54 o 8 5 0 166.79 106.74 19.06 o 9 5 0 219.84 240.74 30.04 o 10 5 0 0.42 47.88 64.67 o -12 6 0 597.93 579.49 62.35 o -11 6 0 38.59 41.94 19.24 o -10 6 0 2041.93 1942.18 60.81 o -9 6 0 197.91 185.81 14.95 o -8 6 0 2165.57 2123.45 50.32 o -7 6 0 47.64 50.74 7.38 o -6 6 0 1719.22 1613.52 37.38 o -5 6 0 761.27 946.30 23.82 o -4 6 0 484.99 445.09 20.44 o -3 6 0 971.75 1252.61 29.10 o -2 6 0 37.53 54.50 8.46 o -1 6 0 1820.09 1887.48 39.17 o 0 6 0 295.77 394.34 12.38 o 1 6 0 195.26 187.39 9.24 o 2 6 0 2181.43 2202.49 43.10 o 3 6 0 4004.01 3853.83 90.34 o 4 6 0 971.85 942.18 28.76 o 5 6 0 2016.21 1979.45 46.47 o 6 6 0 0.97 0.46 8.25 o 7 6 0 1634.85 1539.48 57.42 o 8 6 0 111.11 74.07 20.41 o 9 6 0 795.31 845.85 58.05 o -12 7 0 93.26 62.16 30.42 o -11 7 0 601.10 613.10 38.29 o -10 7 0 775.48 741.18 30.82 o -9 7 0 78.40 95.30 8.89 o -8 7 0 1026.82 987.27 24.71 o -7 7 0 4972.58 5439.94 169.28 o -6 7 0 1176.87 1215.19 41.76 o -5 7 0 2401.66 2581.66 72.99 o -4 7 0 232.78 236.08 11.39 o -3 7 0 5419.78 6111.07 186.36 o -2 7 0 791.16 1068.37 45.80 o -1 7 0 5729.23 5936.42 162.82 o 0 7 0 9.36 19.16 8.08 o 1 7 0 1603.36 1645.05 52.86 o 2 7 0 267.04 303.86 12.88 o 3 7 0 124.90 141.51 10.27 o 4 7 0 68.37 53.67 8.19 o 5 7 0 313.22 302.79 17.19 o 6 7 0 26.49 29.84 20.00 o 7 7 0 564.41 586.72 40.79 o 8 7 0 87.20 90.17 27.13 o -11 8 0 235.74 212.08 26.32 o -10 8 0 26.22 29.54 21.03 o -9 8 0 187.17 179.90 14.84 o -8 8 0 39.91 32.93 9.36 o -7 8 0 1.13 2.77 7.60 o -6 8 0 46.09 50.06 7.36 o -5 8 0 812.60 936.05 29.79 o -4 8 0 68.04 72.75 8.29 o -3 8 0 2335.10 2651.07 63.72 o -2 8 0 1685.57 1626.38 42.60 o -1 8 0 1535.55 1645.54 43.85 o 0 8 0 2879.60 2950.82 89.64 o 1 8 0 4904.86 5339.50 136.90 o 2 8 0 1220.50 1198.54 32.04 o 3 8 0 1383.32 1402.29 43.54 o 4 8 0 1104.78 1131.63 41.45 o 5 8 0 386.05 360.46 31.99 o 6 8 0 310.19 293.46 21.65 o 7 8 0 216.71 158.11 27.70 o -11 9 0 2137.41 2199.51 103.34 o -10 9 0 553.93 609.96 38.48 o -9 9 0 1762.05 1841.16 80.25 o -8 9 0 272.90 313.02 18.48 o -7 9 0 948.64 966.35 26.85 o -6 9 0 661.50 731.74 25.11 o -5 9 0 357.35 377.99 19.33 o -4 9 0 1606.32 1795.10 53.83 o -3 9 0 32.61 23.48 9.67 o -2 9 0 46.36 68.18 8.20 o -1 9 0 101.36 86.16 11.17 o 0 9 0 169.82 206.01 14.81 o 1 9 0 181.77 141.31 14.04 o 2 9 0 277.35 255.61 15.36 o 3 9 0 17.62 4.33 12.27 o 4 9 0 180.56 170.45 31.24 o 5 9 0 511.88 488.68 46.96 o 6 9 0 161.39 200.77 30.23 o 7 9 0 48.15 14.71 38.60 o -10 10 0 202.14 244.43 35.00 o -9 10 0 210.85 188.27 21.96 o -8 10 0 1237.67 1507.23 109.66 o -7 10 0 12.47 -10.14 11.45 o -6 10 0 1441.35 1726.74 59.36 o -5 10 0 0.36 2.12 8.01 o -4 10 0 2540.19 2814.42 88.21 o -3 10 0 161.43 148.21 13.20 o -2 10 0 3463.59 3768.06 158.80 o -1 10 0 884.00 904.43 40.34 o 0 10 0 928.15 956.58 33.88 o 1 10 0 393.40 308.95 18.61 o 2 10 0 1707.67 1640.23 87.57 o 3 10 0 343.82 277.22 25.59 o 4 10 0 358.82 353.52 28.06 o 5 10 0 306.08 286.05 39.39 o -10 11 0 1102.25 1074.18 64.36 o -9 11 0 77.43 97.39 19.96 o -8 11 0 336.82 374.58 35.64 o -7 11 0 99.32 96.93 21.99 o -6 11 0 148.57 111.09 50.23 o -5 11 0 18.48 26.17 11.52 o -4 11 0 17.95 7.28 13.54 o -3 11 0 278.24 258.61 20.63 o -2 11 0 84.18 73.03 23.10 o -1 11 0 195.76 200.26 19.22 o 0 11 0 344.09 302.35 34.04 o 1 11 0 470.67 404.10 27.17 o 2 11 0 11.87 9.17 15.38 o 3 11 0 588.54 518.70 36.91 o 4 11 0 4.23 0.68 21.22 o -8 12 0 204.82 182.61 23.76 o -7 12 0 2115.40 2405.09 111.68 o -6 12 0 288.46 301.86 32.56 o -5 12 0 2514.33 2870.91 159.46 o -4 12 0 230.89 237.15 41.35 o -3 12 0 1023.15 1030.47 59.77 o -2 12 0 54.51 78.76 17.63 o -1 12 0 727.93 743.30 44.37 o 0 12 0 91.06 115.95 18.92 o 1 12 0 158.34 192.79 28.11 o 2 12 0 7.70 -3.25 21.33 o 3 12 0 23.01 0.92 23.07 o -7 13 0 40.74 -2.43 33.70 o -6 13 0 2.63 -28.32 28.32 o -5 13 0 455.82 489.68 52.50 o -4 13 0 9.10 33.91 29.10 o -3 13 0 750.94 713.63 53.88 o -2 13 0 308.19 295.67 56.74 o -1 13 0 225.53 262.70 36.29 o 0 13 0 317.10 243.34 29.23 o 2 -14 1 624.85 590.81 80.19 o 3 -14 1 344.19 354.21 49.27 o 4 -14 1 652.99 661.15 58.21 o -1 -13 1 171.28 132.73 23.95 o 0 -13 1 103.47 90.43 18.19 o 1 -13 1 755.47 715.35 52.92 o 2 -13 1 213.41 150.58 28.42 o 3 -13 1 514.94 486.37 66.83 o 4 -13 1 0.96 -6.67 39.15 o 5 -13 1 99.38 193.32 33.88 o 6 -13 1 6.56 31.19 24.39 o 7 -13 1 9.34 8.82 24.46 o -3 -12 1 70.82 20.28 30.35 o -2 -12 1 103.28 78.31 23.31 o -1 -12 1 877.46 828.70 46.58 o 0 -12 1 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85.22 76.86 16.15 o 11 -7 1 148.01 153.72 19.76 o -9 -6 1 900.22 934.32 71.18 o -8 -6 1 183.41 139.32 17.98 o -7 -6 1 1476.64 1528.25 58.29 o -6 -6 1 38.46 50.91 9.40 o -5 -6 1 4226.98 4265.47 97.63 o -4 -6 1 972.09 874.76 23.06 o -3 -6 1 567.18 499.28 15.40 o -2 -6 1 32.88 20.06 8.57 o -1 -6 1 2228.16 2301.52 58.79 o 0 -6 1 1580.69 1757.14 56.90 o 1 -6 1 253.81 216.68 8.04 o 2 -6 1 21.54 51.06 5.51 o 3 -6 1 78.67 84.62 8.03 o 4 -6 1 687.44 787.21 34.95 o 5 -6 1 71.56 71.52 6.46 o 6 -6 1 1350.29 1415.64 28.86 o 7 -6 1 197.06 201.84 9.94 o 8 -6 1 2212.03 2117.69 46.95 o 9 -6 1 3.73 10.50 7.26 o 10 -6 1 1918.34 1774.08 59.90 o 11 -6 1 1.44 22.14 14.15 o 12 -6 1 935.28 982.82 99.47 o -10 -5 1 143.96 114.03 53.91 o -9 -5 1 276.21 266.42 41.73 o -8 -5 1 298.95 267.79 16.83 o -7 -5 1 379.54 342.09 15.20 o -6 -5 1 1376.02 1387.80 37.14 o -5 -5 1 1681.10 1628.80 34.02 o -4 -5 1 3054.70 3022.24 64.68 o -3 -5 1 584.31 553.08 13.36 o -2 -5 1 4077.83 4276.02 75.54 o -1 -5 1 1.12 2.87 5.48 o 0 -5 1 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