#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205221.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_2205221_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Xu, Zhi-Wei' 'Ren, Jia-Lin' 'Ng, Seik Weng' _publ_section_title ; Bis[diethylenetriaminium(3+)] tris(sulfate) monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o772 _journal_page_last o773 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.045 _cell_angle_gamma 90.000 _cell_length_a 10.2492 _cell_length_b 13.6475 _cell_length_c 16.0816 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6607Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.05 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 2130.00 3368.85 67.71 o 4 0 0 13595.10 14370.50 265.80 o 6 0 0 172.34 129.11 33.59 o 8 0 0 6.19 -27.80 26.02 o 10 0 0 308.58 396.35 68.06 o 12 0 0 143.72 113.43 51.27 o 1 1 0 1334.18 1361.77 24.86 o 3 1 0 234.45 226.76 13.25 o 5 1 0 4047.02 4662.03 71.95 o 7 1 0 1623.93 1300.39 180.71 o 9 1 0 61.80 72.13 25.33 o 11 1 0 597.52 819.17 105.82 o 0 2 0 2489.07 2871.13 62.11 o 2 2 0 75.57 103.58 6.92 o 4 2 0 2031.17 2084.19 47.39 o 6 2 0 1034.78 1159.02 38.03 o 8 2 0 1389.64 1319.17 64.86 o 10 2 0 71.58 96.17 27.87 o 12 2 0 1407.12 1555.66 142.40 o 3 3 0 4603.03 3997.78 61.21 o 5 3 0 2.17 -9.37 7.49 o 7 3 0 1425.89 1405.19 46.81 o 9 3 0 126.25 80.04 25.27 o 11 3 0 32.82 77.46 19.87 o 0 4 0 4028.08 3726.82 82.95 o 2 4 0 316.35 368.85 17.08 o 4 4 0 3375.22 3732.42 60.94 o 6 4 0 1271.71 1263.58 42.64 o 8 4 0 414.55 372.07 31.84 o 10 4 0 18.27 -3.80 16.42 o 12 4 0 54.83 172.70 38.34 o 1 5 0 720.78 703.11 15.35 o 3 5 0 3128.00 3425.34 128.89 o 5 5 0 295.12 336.91 20.45 o 7 5 0 639.53 572.33 29.47 o 9 5 0 43.35 9.00 16.50 o 11 5 0 168.76 208.55 30.33 o 0 6 0 21620.62 22572.33 476.75 o 2 6 0 4863.43 4847.51 61.74 o 4 6 0 762.41 788.20 31.51 o 6 6 0 7.63 0.36 10.10 o 8 6 0 198.90 190.39 21.47 o 10 6 0 51.05 94.57 21.89 o 12 6 0 27.21 30.14 21.89 o 1 7 0 706.18 772.74 17.82 o 3 7 0 426.43 385.78 16.61 o 5 7 0 1126.57 1024.29 96.26 o 7 7 0 556.66 477.81 31.51 o 9 7 0 10.90 37.64 19.99 o 11 7 0 167.40 127.08 33.39 o 0 8 0 2934.02 3118.59 87.87 o 2 8 0 4105.25 4283.99 63.80 o 4 8 0 802.57 882.36 37.15 o 6 8 0 754.45 711.32 38.71 o 8 8 0 283.00 268.49 30.13 o 10 8 0 26.27 25.28 22.66 o 1 9 0 250.03 382.27 22.20 o 3 9 0 326.72 356.16 34.61 o 5 9 0 275.93 232.65 30.09 o 7 9 0 1071.79 999.64 49.49 o 9 9 0 48.15 72.43 24.38 o 11 9 0 135.51 167.30 34.27 o 0 10 0 406.37 378.90 33.45 o 2 10 0 0.37 -4.17 9.62 o 4 10 0 141.87 217.55 51.60 o 6 10 0 751.88 681.01 54.53 o 8 10 0 72.38 88.95 27.89 o 10 10 0 193.15 124.78 45.93 o 1 11 0 6101.89 5999.09 109.10 o 3 11 0 367.77 340.56 30.47 o 5 11 0 5196.95 5051.08 152.82 o 7 11 0 13.49 67.23 26.85 o 9 11 0 284.19 306.82 49.15 o 0 12 0 5550.83 5663.22 156.64 o 2 12 0 2200.65 2240.80 71.87 o 4 12 0 21.05 46.32 24.16 o 6 12 0 437.85 338.40 46.62 o 8 12 0 142.33 210.07 40.29 o 1 13 0 57.84 47.15 17.06 o 3 13 0 17.92 37.50 14.01 o 5 13 0 3.42 -5.04 23.39 o 7 13 0 66.33 48.63 28.34 o 0 14 0 580.78 868.21 89.41 o 2 14 0 754.07 740.87 47.91 o 4 14 0 304.45 341.84 47.81 o 6 14 0 874.22 812.99 70.34 o 1 15 0 734.73 754.39 66.61 o 3 15 0 411.03 446.61 90.97 o 5 15 0 57.87 77.11 36.98 o 0 16 0 149.36 213.85 51.82 o 2 16 0 59.99 109.90 23.02 o 4 16 0 3.27 24.93 24.70 o 1 17 0 198.80 229.63 38.29 o 3 17 0 38.27 8.34 43.82 o -11 1 1 179.36 206.23 74.84 o -9 1 1 187.35 265.03 39.11 o -7 1 1 2956.61 2740.04 318.45 o -5 1 1 5550.02 5605.47 84.65 o -3 1 1 13629.51 15049.29 193.61 o 1 1 1 290.02 299.44 12.20 o 3 1 1 16664.68 19364.53 285.16 o 5 1 1 17329.54 19018.28 289.65 o 7 1 1 2440.92 2620.97 124.55 o 9 1 1 338.91 352.90 42.66 o 11 1 1 3.74 15.27 24.92 o -12 2 1 647.40 671.95 66.39 o -10 2 1 5.98 13.00 13.27 o -8 2 1 4214.41 4004.49 148.25 o -6 2 1 3228.96 3636.24 77.75 o -4 2 1 3329.02 2843.87 48.13 o -2 2 1 35336.73 37861.47 419.44 o 0 2 1 707.63 1088.66 26.98 o 2 2 1 4379.59 4843.79 80.76 o 4 2 1 3782.57 4192.51 79.20 o 6 2 1 1079.60 1085.98 37.09 o 8 2 1 5.14 -17.61 15.69 o 10 2 1 24.20 33.63 40.70 o 12 2 1 49.65 69.78 27.43 o -11 3 1 22.11 -9.81 21.99 o -9 3 1 397.09 390.99 49.26 o -7 3 1 3509.34 3436.50 69.87 o -5 3 1 2546.11 2712.30 47.57 o -3 3 1 284.35 312.05 12.20 o -1 3 1 22477.69 24146.87 272.47 o 1 3 1 3765.54 3711.73 52.13 o 3 3 1 7312.43 7543.87 104.97 o 5 3 1 173.42 181.24 17.16 o 7 3 1 107.98 61.78 20.81 o 9 3 1 3.02 13.67 20.80 o 11 3 1 31.56 82.13 20.93 o -12 4 1 47.38 77.86 32.08 o -10 4 1 321.79 305.53 33.78 o -8 4 1 1179.18 1226.54 50.01 o -6 4 1 2147.90 1815.96 45.78 o -4 4 1 1309.65 1377.13 28.40 o -2 4 1 3492.90 3965.81 132.23 o 0 4 1 2046.68 2532.62 44.09 o 2 4 1 131.31 209.03 12.55 o 4 4 1 6794.79 7407.88 114.53 o 6 4 1 7932.65 7939.78 144.02 o 8 4 1 2159.48 2393.96 89.25 o 10 4 1 1727.75 1719.13 84.13 o 12 4 1 116.98 144.41 35.42 o -11 5 1 43.96 52.30 19.44 o -9 5 1 664.85 641.27 42.00 o -7 5 1 1797.97 1655.21 46.86 o -5 5 1 1623.03 1795.63 36.34 o -3 5 1 233.10 222.39 13.29 o -1 5 1 2676.09 2706.40 36.39 o 1 5 1 8.26 37.56 6.39 o 3 5 1 885.67 958.41 25.00 o 5 5 1 276.02 162.30 18.60 o 7 5 1 1056.88 1113.74 44.01 o 9 5 1 106.20 73.16 34.36 o 11 5 1 574.26 616.75 47.40 o -12 6 1 180.22 216.69 32.37 o -10 6 1 620.13 594.33 44.35 o -8 6 1 5654.91 5133.05 99.74 o -6 6 1 4077.00 4241.97 81.38 o -4 6 1 490.62 395.43 16.92 o -2 6 1 4459.54 5177.88 175.26 o 0 6 1 5661.54 5678.83 89.82 o 2 6 1 6162.95 6719.67 81.32 o 4 6 1 3622.01 3838.19 105.24 o 6 6 1 779.91 754.00 42.50 o 8 6 1 933.20 947.20 47.79 o 10 6 1 1.11 2.33 17.00 o 12 6 1 12.12 42.38 22.09 o -11 7 1 1.73 7.18 20.17 o -9 7 1 8.81 21.66 16.70 o -7 7 1 1682.85 1627.58 48.54 o -5 7 1 345.80 286.23 20.47 o -3 7 1 1559.53 1745.84 31.05 o -1 7 1 944.17 963.73 22.81 o 1 7 1 10.04 24.15 6.30 o 3 7 1 10.16 8.85 7.96 o 7 7 1 2058.62 1980.74 54.57 o 9 7 1 1833.96 1677.88 64.99 o 11 7 1 561.27 547.33 59.62 o -10 8 1 28.42 44.45 25.36 o -8 8 1 234.49 197.67 25.92 o -6 8 1 1486.30 1477.30 53.26 o -4 8 1 329.41 347.80 21.47 o -2 8 1 5855.00 6090.76 87.78 o 0 8 1 2044.72 2084.84 50.69 o 2 8 1 1.87 4.03 5.16 o 4 8 1 645.66 678.15 26.88 o 6 8 1 47.37 36.64 18.86 o 8 8 1 1710.98 1640.41 61.74 o 10 8 1 256.05 244.86 40.31 o -11 9 1 233.10 327.91 46.11 o -9 9 1 237.00 231.81 49.01 o -7 9 1 7968.36 6921.71 147.47 o -5 9 1 672.50 782.86 40.33 o -3 9 1 1688.56 1631.08 43.42 o -1 9 1 2157.96 1939.23 48.05 o 1 9 1 658.35 579.55 26.56 o 3 9 1 2533.28 2675.47 104.27 o 5 9 1 961.74 907.96 44.94 o 7 9 1 12.54 30.05 15.70 o 9 9 1 465.11 499.21 95.31 o 11 9 1 12.66 107.81 29.60 o -10 10 1 50.35 95.31 27.31 o -8 10 1 21.54 57.20 18.68 o -6 10 1 480.54 451.55 34.45 o -4 10 1 1.94 -2.88 12.81 o -2 10 1 802.07 741.07 31.21 o 0 10 1 1291.03 1255.78 47.29 o 2 10 1 32.10 20.08 13.93 o 4 10 1 1613.93 1496.59 70.30 o 6 10 1 473.81 411.04 44.65 o 8 10 1 1243.65 937.99 66.66 o 10 10 1 97.81 132.45 43.59 o -9 11 1 0.46 30.47 24.84 o -7 11 1 6.47 -9.24 22.57 o -5 11 1 23.07 -2.02 45.43 o -3 11 1 811.17 791.55 53.79 o -1 11 1 180.07 126.38 17.81 o 1 11 1 0.06 13.10 11.20 o 3 11 1 568.74 584.16 58.50 o 5 11 1 933.51 898.41 66.45 o 7 11 1 566.40 555.21 55.06 o 9 11 1 154.83 133.23 43.26 o -8 12 1 787.97 816.25 68.33 o -6 12 1 813.74 779.69 63.42 o -4 12 1 517.41 485.56 49.42 o -2 12 1 77.59 59.59 18.56 o 0 12 1 707.77 674.27 34.35 o 2 12 1 235.23 220.15 27.38 o 4 12 1 15.16 61.48 25.32 o 6 12 1 240.13 259.77 42.17 o 8 12 1 423.58 427.32 54.18 o -7 13 1 622.91 488.18 56.69 o -5 13 1 130.02 117.02 33.61 o -3 13 1 4.21 5.22 19.45 o -1 13 1 305.91 341.42 33.38 o 1 13 1 368.90 417.48 35.49 o 3 13 1 358.20 343.28 43.74 o 5 13 1 196.04 239.95 41.55 o 7 13 1 67.92 53.30 29.95 o -8 14 1 178.76 280.47 70.40 o -6 14 1 462.53 525.42 82.35 o -4 14 1 91.65 112.32 32.59 o -2 14 1 567.10 523.62 41.91 o 0 14 1 284.51 291.99 32.62 o 2 14 1 26.89 32.86 15.88 o 4 14 1 12.25 -16.32 22.38 o 6 14 1 586.37 775.81 68.76 o -5 15 1 206.38 200.82 41.19 o -3 15 1 69.33 96.62 58.38 o -1 15 1 2.78 32.74 18.05 o 1 15 1 9.47 60.22 21.57 o 3 15 1 4.79 36.30 23.84 o 5 15 1 360.51 404.82 117.10 o -4 16 1 42.26 88.40 30.26 o -2 16 1 130.00 117.50 28.40 o 0 16 1 12.72 24.14 22.55 o 2 16 1 103.36 140.68 46.04 o 4 16 1 39.26 58.55 30.95 o -3 17 1 346.68 342.97 72.06 o -1 17 1 139.97 152.12 35.75 o 1 17 1 320.38 330.42 45.26 o -12 0 2 0.44 -32.81 36.81 o -10 0 2 2349.86 2530.56 143.46 o -8 0 2 494.23 546.92 45.43 o -6 0 2 9189.01 9604.83 152.77 o -4 0 2 16281.25 18148.92 263.76 o -2 0 2 3990.22 4187.16 83.92 o 0 0 2 4123.26 4434.78 123.00 o 2 0 2 1119.30 1594.34 39.86 o 4 0 2 1033.63 906.06 29.73 o 6 0 2 2601.12 2770.32 121.00 o 8 0 2 0.74 -27.80 23.13 o 10 0 2 325.62 360.43 67.17 o 12 0 2 18.48 85.07 46.82 o -13 1 2 26.38 79.51 52.27 o -11 1 2 244.42 184.13 39.41 o -9 1 2 760.93 816.80 43.58 o -7 1 2 58.84 81.08 10.46 o -5 1 2 1140.36 1031.56 26.41 o -3 1 2 8629.02 10258.95 121.56 o -1 1 2 8108.92 10275.71 118.25 o 1 1 2 38569.04 43026.88 612.52 o 3 1 2 2913.77 2556.64 51.76 o 5 1 2 346.78 385.01 20.64 o 7 1 2 1146.08 1148.45 80.13 o 9 1 2 99.77 80.76 31.19 o 11 1 2 95.73 161.63 36.57 o -12 2 2 21.27 41.85 64.72 o -10 2 2 39.45 22.95 24.88 o -8 2 2 0.33 -2.49 11.16 o -6 2 2 75.19 121.21 10.41 o -4 2 2 877.00 1003.30 22.40 o -2 2 2 112256.38 110876.74 1365.21 o 0 2 2 8553.28 12098.30 156.15 o 2 2 2 73270.52 79039.05 853.17 o 4 2 2 2869.68 2447.14 74.42 o 6 2 2 2153.34 2354.72 58.40 o 8 2 2 1891.44 1930.58 79.58 o 10 2 2 0.07 -5.10 18.29 o 12 2 2 43.22 78.83 30.13 o -13 3 2 780.70 850.86 106.65 o -11 3 2 520.98 537.56 55.24 o -9 3 2 494.04 479.56 39.42 o -7 3 2 667.04 615.64 27.73 o -5 3 2 645.39 669.49 19.86 o -3 3 2 9852.97 10471.98 127.47 o -1 3 2 149.99 278.87 12.43 o 1 3 2 34823.62 37252.96 534.70 o 3 3 2 2819.21 2959.32 68.98 o 5 3 2 697.18 737.03 32.83 o 7 3 2 23.59 28.09 18.25 o 9 3 2 221.60 227.78 44.43 o 11 3 2 8.28 22.73 28.25 o -12 4 2 0.38 34.56 36.59 o -10 4 2 51.90 67.05 20.15 o -8 4 2 314.98 310.38 23.77 o -6 4 2 873.35 932.46 31.49 o -4 4 2 279.86 317.62 14.87 o -2 4 2 2624.87 2296.76 50.05 o 0 4 2 3009.72 3793.32 71.27 o 2 4 2 3549.32 3614.90 57.56 o 4 4 2 237.38 225.83 23.42 o 6 4 2 2.36 -12.29 12.60 o 8 4 2 5.36 18.70 17.77 o 10 4 2 410.60 312.09 51.27 o 12 4 2 0.34 76.04 51.32 o -11 5 2 267.10 254.92 33.10 o -9 5 2 121.92 104.14 22.00 o -7 5 2 90.98 97.01 15.29 o -5 5 2 760.92 796.26 27.96 o -3 5 2 3959.44 4264.43 62.01 o -1 5 2 11610.90 12245.69 148.76 o 1 5 2 23.10 91.31 14.86 o 3 5 2 952.68 771.26 22.44 o 5 5 2 1480.99 1302.30 42.51 o 7 5 2 5804.62 5721.59 118.78 o 9 5 2 301.38 232.68 36.04 o 11 5 2 22.26 47.08 20.53 o -12 6 2 147.89 204.79 31.37 o -10 6 2 62.76 65.80 23.81 o -8 6 2 271.98 302.09 25.56 o -6 6 2 182.22 231.23 19.93 o -4 6 2 121.57 133.82 11.52 o -2 6 2 2284.45 2606.91 37.64 o 0 6 2 3985.85 4192.31 71.10 o 2 6 2 35.59 61.91 10.71 o 4 6 2 65.01 66.61 9.91 o 6 6 2 22.13 4.63 12.49 o 8 6 2 247.27 193.15 32.47 o 10 6 2 34.88 34.94 24.45 o -11 7 2 15.42 13.40 25.13 o -9 7 2 50.88 44.98 22.57 o -7 7 2 6.01 3.24 13.18 o -5 7 2 108.07 146.26 13.36 o -3 7 2 1598.74 1785.10 30.92 o -1 7 2 595.94 658.59 23.67 o 1 7 2 19.91 30.24 9.72 o 3 7 2 782.75 777.24 22.85 o 5 7 2 4165.92 3978.81 109.09 o 7 7 2 240.42 272.57 23.93 o 9 7 2 1045.30 1070.66 55.20 o 11 7 2 167.40 199.66 31.51 o -10 8 2 109.92 144.71 32.83 o -8 8 2 961.03 901.00 48.24 o -6 8 2 424.05 404.85 31.63 o -4 8 2 269.43 288.47 20.34 o -2 8 2 3879.14 3873.46 62.51 o 0 8 2 2844.74 2887.55 59.36 o 2 8 2 1318.91 1286.94 41.29 o 4 8 2 7.96 20.30 10.46 o 6 8 2 3509.45 3001.75 149.69 o 8 8 2 39.11 58.01 17.87 o 10 8 2 12.44 57.55 23.90 o -11 9 2 41.13 69.50 27.94 o -9 9 2 91.17 125.36 22.87 o -7 9 2 591.19 638.13 41.20 o -5 9 2 310.30 254.79 26.74 o -1 9 2 3008.68 2928.82 62.14 o 1 9 2 706.21 622.11 27.73 o 3 9 2 1144.38 1250.07 53.06 o 5 9 2 3.47 -12.75 13.75 o 7 9 2 582.97 618.59 143.18 o 9 9 2 144.36 139.77 31.36 o -10 10 2 1.13 43.70 23.83 o -8 10 2 119.30 102.73 21.72 o -6 10 2 141.72 136.96 22.60 o -4 10 2 789.72 751.41 32.64 o -2 10 2 1874.44 1776.23 58.37 o 0 10 2 6186.23 5777.99 232.35 o 2 10 2 3862.78 3728.05 155.91 o 4 10 2 2965.74 2781.03 147.24 o 6 10 2 837.80 764.42 76.23 o 8 10 2 764.15 632.68 151.08 o 10 10 2 21.28 34.25 33.92 o -9 11 2 1096.70 917.15 80.18 o -7 11 2 14.47 25.55 22.08 o -5 11 2 1356.70 1267.56 131.12 o -3 11 2 0.70 1.88 13.12 o -1 11 2 84.25 110.92 16.45 o 1 11 2 357.03 322.40 25.02 o 3 11 2 54.84 81.10 17.49 o 5 11 2 92.74 68.52 25.33 o 7 11 2 534.91 552.71 84.41 o 9 11 2 0.80 41.04 29.14 o -8 12 2 1095.47 988.95 73.43 o -6 12 2 0.09 14.19 22.48 o -4 12 2 4156.91 3902.05 203.85 o -2 12 2 590.89 467.24 36.00 o 0 12 2 129.65 166.06 20.80 o 2 12 2 6.17 44.79 15.90 o 4 12 2 131.69 149.89 32.64 o 6 12 2 749.46 783.89 71.12 o 8 12 2 122.95 136.05 35.16 o -9 13 2 41.81 41.37 38.81 o -7 13 2 167.46 184.13 38.99 o -5 13 2 8.56 5.45 23.81 o -3 13 2 1488.49 1399.24 58.46 o -1 13 2 1465.59 1497.92 59.70 o 1 13 2 2550.21 2429.65 65.44 o 3 13 2 2607.82 2535.33 103.05 o 5 13 2 710.90 755.59 63.63 o 7 13 2 1266.67 1245.04 133.17 o -8 14 2 58.84 84.30 46.26 o -6 14 2 72.02 18.03 26.90 o -4 14 2 15.19 10.42 41.76 o -2 14 2 89.79 118.79 23.87 o 0 14 2 306.20 337.61 40.27 o 2 14 2 69.95 92.46 21.41 o 4 14 2 248.91 144.36 34.41 o 6 14 2 423.54 493.01 58.83 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