#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017564.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_2017564_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Hydrogen-bonded network structures in dipyridinium, bis(2-methylpyridinium), bis(3-methylpyridinium) and bis(4-methylpyridinium) dioxidobis(oxydiacetato)uranate(VI) ; _journal_coeditor_code GG3221 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m69 _journal_page_last m74 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.224 _cell_angle_gamma 90.000 _cell_length_a 7.4150 _cell_length_b 13.3120 _cell_length_c 11.8060 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg3221IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' f2 in P -1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.46 _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+1/2, -z+1/2' '-x, -y, -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 5175.04 3271.62 259.88 o 4 0 0 3618.33 2295.77 218.07 o 5 0 0 4669.73 3612.53 244.12 o 6 0 0 10861.64 9541.40 969.85 o 7 0 0 9687.76 9286.19 988.35 o 8 0 0 2761.23 3093.04 135.05 o 1 1 0 982.75 1157.18 82.60 o 2 1 0 8771.90 7075.38 209.43 o 3 1 0 8.45 11.86 5.31 o 4 1 0 446.60 383.71 22.36 o 5 1 0 29.49 23.73 8.38 o 6 1 0 44.12 45.66 11.19 o 7 1 0 21.03 26.13 9.95 o 8 1 0 4.36 14.30 15.23 o 2 2 0 11869.10 11144.26 644.51 o 3 2 0 12460.54 10252.73 223.74 o 4 2 0 8906.18 7743.86 513.30 o 5 2 0 5413.29 4394.53 212.02 o 6 2 0 6341.16 4676.35 471.28 o 7 2 0 4449.24 3805.35 286.02 o 8 2 0 2254.31 2479.55 164.20 o 1 3 0 6144.64 7237.09 245.66 o 2 3 0 982.98 1205.10 62.01 o 3 3 0 39.05 34.12 11.52 o 4 3 0 184.15 182.33 11.44 o 5 3 0 80.35 72.14 15.58 o 6 3 0 5.98 22.65 12.75 o 7 3 0 2.14 11.33 17.18 o 8 3 0 6.88 41.62 30.63 o 0 4 0 3841.78 5248.97 307.36 o 3 4 0 1618.44 1636.89 79.31 o 4 4 0 10419.94 9980.44 519.51 o 5 4 0 9823.76 9032.36 240.19 o 6 4 0 3495.52 3117.54 234.57 o 7 4 0 1436.04 1380.66 91.90 o 8 4 0 1961.07 1988.64 184.16 o 1 5 0 88.64 88.43 11.96 o 2 5 0 3612.50 4520.85 213.74 o 3 5 0 18.34 28.17 12.36 o 4 5 0 275.06 351.02 20.93 o 5 5 0 163.90 164.22 16.36 o 6 5 0 170.98 155.92 16.22 o 7 5 0 0.60 17.96 19.60 o 8 5 0 44.34 35.28 13.99 o 0 6 0 3846.74 4001.55 502.42 o 1 6 0 12417.55 13523.37 1051.73 o 2 6 0 19040.91 24089.14 2078.77 o 3 6 0 8778.55 8898.94 526.45 o 4 6 0 8320.46 8960.80 457.90 o 5 6 0 10206.52 11226.25 325.56 o 6 6 0 3328.66 3350.90 80.59 o 7 6 0 1751.41 1992.34 108.32 o 8 6 0 1879.02 2177.51 174.00 o 1 7 0 527.54 552.71 33.61 o 2 7 0 1676.85 1810.96 133.87 o 3 7 0 104.72 109.38 18.69 o 4 7 0 638.28 649.35 32.81 o 5 7 0 152.95 156.23 15.57 o 6 7 0 19.36 22.21 17.28 o 7 7 0 35.07 31.09 9.90 o 0 8 0 16773.61 17953.38 210.33 o 1 8 0 4789.28 5350.78 316.14 o 2 8 0 7715.77 8573.22 436.62 o 3 8 0 15306.41 15599.82 1602.46 o 4 8 0 6808.78 7917.48 457.97 o 5 8 0 4184.76 4500.99 206.49 o 6 8 0 2833.91 3125.46 117.63 o 7 8 0 2249.77 2357.31 89.72 o 1 9 0 150.90 166.66 16.92 o 2 9 0 45.61 51.27 16.85 o 3 9 0 23.37 28.62 11.46 o 4 9 0 204.85 206.83 25.57 o 5 9 0 128.27 131.27 15.90 o 6 9 0 1.27 14.10 23.52 o 7 9 0 29.72 71.41 34.46 o 0 10 0 8484.68 8659.61 295.47 o 1 10 0 5481.63 5793.27 396.18 o 2 10 0 3841.80 3978.04 223.56 o 3 10 0 6918.14 6966.03 355.54 o 4 10 0 5263.82 5314.64 253.45 o 5 10 0 1622.53 1747.53 84.87 o 6 10 0 2249.85 2407.78 145.97 o 1 11 0 130.83 147.59 27.48 o 2 11 0 292.50 298.20 29.13 o 3 11 0 198.62 180.26 17.33 o 4 11 0 1.83 27.47 27.35 o 5 11 0 14.13 30.04 24.79 o 6 11 0 53.34 95.07 40.22 o 0 12 0 2587.06 2590.34 87.12 o 1 12 0 4674.81 4790.87 314.50 o 2 12 0 3663.77 3683.43 267.31 o 3 12 0 2612.93 2608.71 155.71 o 4 12 0 2920.74 2866.96 157.43 o 5 12 0 1795.35 1844.90 123.97 o 1 13 0 0.48 17.74 27.02 o 2 13 0 38.09 36.05 27.32 o 3 13 0 254.04 213.37 25.09 o 4 13 0 21.25 17.62 19.34 o 5 13 0 1.43 20.21 37.47 o 0 14 0 2003.19 2056.49 79.98 o 1 14 0 2145.99 2089.26 67.65 o 2 14 0 2569.23 2627.49 142.82 o 3 14 0 1496.97 1573.07 113.88 o 4 14 0 1099.82 1077.97 71.05 o 1 15 0 58.95 76.81 35.22 o 2 15 0 23.76 39.03 79.06 o -8 1 1 2645.18 2862.77 155.04 o -7 1 1 2537.32 2411.69 177.21 o -6 1 1 3098.36 2353.95 151.94 o -5 1 1 9439.23 7164.87 380.90 o -4 1 1 8233.21 5984.01 121.86 o -3 1 1 7652.97 5074.35 244.46 o 2 1 1 14394.50 9936.92 86.12 o 3 1 1 9386.66 6177.19 304.56 o 4 1 1 4187.21 2959.76 96.89 o 5 1 1 5581.24 4242.58 205.97 o 6 1 1 5480.25 4567.60 274.74 o 7 1 1 4078.50 3891.03 284.93 o 8 1 1 2330.78 2318.18 169.03 o -8 2 1 14.01 28.45 11.20 o -7 2 1 20.42 23.85 11.37 o -6 2 1 1.32 16.84 17.67 o -5 2 1 6.54 14.50 9.65 o -4 2 1 164.59 158.41 12.30 o -3 2 1 123.27 128.94 9.56 o -2 2 1 2182.68 2418.63 168.76 o -1 2 1 5714.62 6646.85 249.87 o 0 2 1 6.14 25.30 7.85 o 1 2 1 8702.35 8611.34 348.72 o 2 2 1 2905.08 2849.97 147.98 o 3 2 1 1.86 9.33 9.65 o 4 2 1 371.10 365.00 25.14 o 5 2 1 507.19 495.96 24.47 o 6 2 1 375.65 380.07 30.00 o 7 2 1 55.51 49.82 12.21 o 8 2 1 129.20 106.18 17.07 o -8 3 1 1728.81 1973.27 188.75 o -7 3 1 3478.63 3465.11 279.96 o -6 3 1 8485.48 7914.61 508.44 o -5 3 1 7625.16 7521.81 465.74 o -4 3 1 15508.39 14333.46 375.94 o -3 3 1 17687.13 17549.14 798.45 o 3 3 1 12094.52 11821.51 696.58 o 4 3 1 11731.07 10377.25 479.50 o 5 3 1 7974.44 6882.20 573.49 o 6 3 1 7022.54 5956.36 465.07 o 7 3 1 4201.69 3920.78 350.16 o 8 3 1 2619.68 2783.62 288.76 o -8 4 1 60.42 50.52 10.32 o -7 4 1 16.95 31.42 11.53 o -6 4 1 116.65 135.40 19.77 o -5 4 1 8.01 19.84 17.74 o -4 4 1 339.22 387.15 17.83 o -3 4 1 65.74 45.23 11.32 o -2 4 1 48.72 66.71 7.86 o -1 4 1 36.22 52.16 10.35 o 0 4 1 3945.42 4278.02 156.54 o 1 4 1 2618.34 3181.19 96.98 o 2 4 1 37.00 63.92 27.68 o 3 4 1 211.41 273.00 17.56 o 4 4 1 3.63 15.32 23.88 o 5 4 1 359.44 361.98 19.62 o 6 4 1 146.36 131.25 14.92 o 7 4 1 73.28 53.21 9.60 o 8 4 1 9.06 17.54 17.49 o -8 5 1 1767.79 1898.77 205.69 o -7 5 1 3327.49 3437.51 196.25 o -6 5 1 5146.81 5111.69 138.92 o -5 5 1 5218.25 5102.31 191.30 o -4 5 1 10056.81 10285.48 736.83 o -3 5 1 18459.61 19022.56 1242.68 o -2 5 1 17867.29 20068.51 183.92 o 0 5 1 12471.46 13027.72 523.64 o 1 5 1 15484.93 16632.80 833.31 o 2 5 1 12234.47 13876.07 522.84 o 3 5 1 11860.27 12702.22 787.97 o 4 5 1 13958.54 14732.19 566.48 o 5 5 1 9592.48 9119.86 297.14 o 6 5 1 4577.53 4313.06 211.93 o 7 5 1 2451.35 2190.74 176.38 o 8 5 1 1683.91 1824.40 154.82 o -8 6 1 63.29 69.83 20.10 o -7 6 1 1.01 16.96 18.53 o -6 6 1 30.10 30.13 11.21 o -5 6 1 45.75 43.80 22.34 o -4 6 1 4.06 24.19 33.67 o -3 6 1 7.40 17.49 18.93 o -2 6 1 1150.26 1392.18 79.74 o -1 6 1 133.10 139.70 11.87 o 0 6 1 25.03 19.57 10.48 o 1 6 1 103.12 105.62 15.81 o 2 6 1 2401.16 2953.33 141.91 o 3 6 1 132.15 183.80 21.73 o 4 6 1 741.48 786.95 31.03 o 5 6 1 341.12 320.29 28.81 o 6 6 1 62.30 51.41 12.93 o 7 6 1 44.39 34.17 16.39 o 8 6 1 15.84 27.58 10.87 o -7 7 1 2755.97 2862.60 200.29 o -6 7 1 2065.39 2239.42 117.61 o -5 7 1 4820.22 5253.65 193.04 o -4 7 1 4813.05 5215.29 292.47 o -3 7 1 6470.25 6803.18 488.71 o -2 7 1 9700.77 10801.18 434.30 o -1 7 1 7732.70 7564.36 549.20 o 0 7 1 10608.63 11051.42 627.13 o 1 7 1 8150.33 7832.91 416.97 o 2 7 1 8456.06 9948.03 683.54 o 3 7 1 7848.24 8114.47 577.68 o 4 7 1 5663.13 6081.80 219.49 o 5 7 1 5125.75 5310.97 206.14 o 6 7 1 2642.45 2653.96 72.30 o 7 7 1 1947.55 1883.22 54.81 o -7 8 1 61.02 47.27 17.39 o -6 8 1 1.17 19.24 32.73 o -5 8 1 59.47 43.52 11.96 o -4 8 1 182.24 168.65 19.93 o -3 8 1 239.16 233.43 23.11 o -2 8 1 67.35 70.59 14.46 o -1 8 1 3.45 5.15 11.39 o 0 8 1 321.37 363.39 27.01 o 1 8 1 11.31 17.01 30.57 o 2 8 1 318.66 351.49 24.56 o 3 8 1 1.87 14.70 16.36 o 4 8 1 804.89 816.42 36.46 o 5 8 1 111.04 96.26 20.85 o 6 8 1 4.82 26.74 46.73 o 7 8 1 127.90 136.12 20.26 o -7 9 1 2295.01 2405.09 191.82 o -6 9 1 2366.75 2650.08 132.70 o -5 9 1 3158.47 3389.78 274.47 o -4 9 1 3742.22 3959.33 292.85 o -3 9 1 3828.50 3999.98 139.18 o -2 9 1 5849.11 6112.97 415.19 o -1 9 1 9450.56 9536.64 650.37 o 0 9 1 10334.27 11767.96 912.81 o 1 9 1 5914.17 5874.11 353.44 o 2 9 1 6042.64 6251.12 352.69 o 3 9 1 5738.73 6778.88 519.43 o 4 9 1 3804.63 4173.72 261.20 o 5 9 1 2601.28 2935.31 128.27 o 6 9 1 2550.75 2800.12 78.66 o 7 9 1 1882.27 2024.99 73.17 o -6 10 1 1.24 20.45 22.49 o -5 10 1 2.01 27.20 36.00 o -4 10 1 104.49 96.12 21.88 o -3 10 1 66.31 58.36 11.96 o -2 10 1 533.87 594.40 42.16 o -1 10 1 83.95 90.72 14.46 o 0 10 1 70.05 66.30 14.93 o 1 10 1 33.14 28.64 10.16 o 2 10 1 236.76 255.86 22.20 o 3 10 1 54.05 83.30 18.74 o 4 10 1 7.19 22.32 30.33 o 5 10 1 20.54 41.31 47.07 o 6 10 1 1.75 39.21 26.00 o -6 11 1 2416.20 2324.72 167.29 o -5 11 1 2081.98 2133.23 85.67 o -4 11 1 3661.88 3654.10 132.25 o -3 11 1 4221.54 4143.81 207.35 o -2 11 1 3501.85 3721.00 307.13 o -1 11 1 4975.55 5093.75 142.74 o 0 11 1 4499.04 4689.18 169.44 o 1 11 1 4680.03 4864.98 409.85 o 2 11 1 4449.02 4837.95 286.81 o 3 11 1 4945.99 5181.71 269.46 o 4 11 1 3726.09 3763.04 122.55 o 5 11 1 1643.55 1869.86 109.55 o 6 11 1 1737.23 2056.07 118.78 o -5 12 1 7.91 22.17 30.60 o -4 12 1 1.40 27.38 21.06 o -3 12 1 236.09 229.21 32.48 o -2 12 1 82.47 80.32 31.85 o -1 12 1 41.70 34.13 12.85 o 0 12 1 19.81 33.33 17.35 o 1 12 1 68.92 60.62 17.58 o 2 12 1 181.71 174.86 23.41 o 3 12 1 138.96 120.62 15.85 o 4 12 1 36.51 35.59 21.63 o 5 12 1 7.12 18.89 17.77 o -5 13 1 1883.64 1890.31 171.11 o -4 13 1 2212.13 2188.23 168.53 o -3 13 1 3236.15 3039.83 312.17 o -2 13 1 3458.55 3408.81 256.34 o -1 13 1 2252.95 2274.54 70.31 o 0 13 1 2179.83 2055.64 55.51 o 1 13 1 2792.30 2730.39 205.92 o 2 13 1 3169.77 3176.01 241.49 o 3 13 1 3208.22 3116.95 136.47 o 4 13 1 2515.97 2404.23 101.75 o -4 14 1 24.88 46.05 34.84 o -3 14 1 21.35 27.01 31.71 o -2 14 1 25.18 38.03 20.28 o -1 14 1 19.00 26.00 23.85 o 0 14 1 1.43 21.95 55.91 o 1 14 1 8.77 25.86 19.22 o 2 14 1 9.36 48.90 56.12 o 3 14 1 6.70 21.77 14.65 o 4 14 1 3.22 27.51 26.68 o -2 15 1 2072.24 1895.89 59.32 o -1 15 1 1716.81 1661.69 56.53 o 0 15 1 1798.84 1772.58 66.40 o 1 15 1 2256.21 2174.38 85.29 o 2 15 1 2498.88 2410.69 200.83 o -8 0 2 1870.62 2165.23 84.19 o -7 0 2 3069.27 3108.73 218.86 o -6 0 2 6746.58 6875.96 210.11 o -5 0 2 9403.24 8280.79 267.75 o -4 0 2 14834.63 10766.07 461.47 o 3 0 2 14674.64 8027.89 931.84 o 4 0 2 12082.00 8470.04 1047.92 o 5 0 2 7913.85 6530.21 905.24 o 6 0 2 5848.01 5038.53 535.55 o 7 0 2 6652.80 6711.93 967.50 o 8 0 2 2574.69 2629.21 194.08 o -8 1 2 22.23 55.81 37.38 o -7 1 2 8.80 27.61 24.76 o -6 1 2 156.30 157.50 16.53 o -5 1 2 30.40 33.88 12.81 o -4 1 2 52.55 56.21 8.27 o -3 1 2 263.15 235.26 14.53 o -2 1 2 92.76 92.63 8.00 o -1 1 2 2225.79 2382.10 126.58 o 0 1 2 103.61 118.01 4.76 o 1 1 2 1450.57 1304.96 65.99 o 2 1 2 141.35 130.28 8.07 o 3 1 2 21.78 22.04 6.10 o 4 1 2 642.28 578.71 28.02 o 5 1 2 142.34 106.07 15.02 o 6 1 2 77.24 77.74 14.43 o 7 1 2 14.30 34.35 31.89 o 8 1 2 8.05 49.61 16.68 o -8 2 2 2219.23 2487.63 143.30 o -7 2 2 2789.21 2973.53 158.99 o -6 2 2 4596.79 4229.24 326.92 o -5 2 2 6325.75 5787.81 297.44 o -4 2 2 10855.12 7847.27 811.19 o 2 2 2 12090.74 10630.52 556.91 o 3 2 2 12151.88 8416.85 552.86 o 4 2 2 9907.13 7506.31 614.54 o 5 2 2 7507.01 6098.49 432.59 o 6 2 2 6467.14 5459.03 422.91 o 7 2 2 3678.86 3415.70 307.06 o 8 2 2 1772.05 1792.51 156.86 o -8 3 2 158.81 167.24 21.85 o -7 3 2 110.13 116.32 18.24 o -6 3 2 934.04 902.40 43.21 o -5 3 2 136.58 178.05 21.78 o -4 3 2 77.00 98.39 12.58 o -3 3 2 68.93 76.30 10.43 o -2 3 2 1171.76 1402.98 49.18 o -1 3 2 4147.43 4994.54 132.79 o 0 3 2 2507.90 2967.92 87.95 o 2 3 2 82.68 79.35 9.22 o 3 3 2 0.16 8.60 11.37 o 4 3 2 144.85 157.66 17.53 o 5 3 2 162.10 144.11 14.56 o 6 3 2 1.62 20.62 16.38 o 7 3 2 107.73 105.36 22.08 o 8 3 2 6.27 28.31 29.29 o -8 4 2 2291.75 2488.15 240.69 o -7 4 2 2541.81 2577.68 263.23 o -6 4 2 2385.65 2338.53 192.68 o -5 4 2 6177.82 5941.03 212.70 o -4 4 2 12176.41 12750.93 587.23 o -3 4 2 13571.38 14871.51 567.49 o -2 4 2 9254.92 11006.18 971.38 o -1 4 2 8887.32 8799.84 479.14 o 0 4 2 6765.11 7069.40 126.43 o 1 4 2 5567.78 5976.98 166.46 o 2 4 2 11332.61 11622.42 758.17 o 3 4 2 15993.53 15280.69 958.12 o 4 4 2 7412.24 7029.93 439.09 o 5 4 2 5700.82 5072.04 252.92 o 6 4 2 4529.16 3947.08 351.50 o 7 4 2 1453.43 1353.48 131.93 o 8 4 2 1647.34 1529.00 148.97 o -8 5 2 90.85 71.01 16.71 o -7 5 2 6.20 24.95 26.04 o -6 5 2 71.98 75.94 17.51 o -5 5 2 5.81 19.61 15.09 o -4 5 2 1.02 16.89 15.35 o -3 5 2 209.09 254.51 17.49 o -2 5 2 836.60 934.60 39.54 o -1 5 2 152.38 168.49 11.81 o 0 5 2 1040.35 1169.71 44.25 o 1 5 2 5.14 14.23 6.61 o 2 5 2 39.64 46.15 8.71 o 3 5 2 0.63 11.52 16.44 o 4 5 2 145.47 183.33 19.97 o 5 5 2 274.91 264.24 26.49 o 6 5 2 176.80 146.39 17.87 o 7 5 2 12.87 20.22 9.04 o 8 5 2 51.59 55.07 20.05 o -8 6 2 1880.39 2248.04 93.46 o -7 6 2 3329.19 3617.74 354.56 o -6 6 2 3449.36 3732.29 244.69 o -5 6 2 6591.15 6952.67 449.33 o -4 6 2 8953.12 10579.49 484.65 o -3 6 2 7624.81 8303.09 519.98 o -2 6 2 9682.52 10926.26 339.99 o -1 6 2 10058.27 10444.14 653.03 o 0 6 2 13652.90 15344.40 911.98 o 1 6 2 17812.63 20401.81 625.55 o 2 6 2 14705.48 17394.62 1113.63 o 3 6 2 9182.94 10678.94 426.20 o 4 6 2 6847.98 7203.44 441.79 o 5 6 2 5345.83 5346.01 226.73 o 6 6 2 2492.24 2372.06 88.00 o 7 6 2 2331.57 2287.74 186.88 o 8 6 2 2177.18 2189.86 151.56 o -7 7 2 249.34 278.70 28.61 o -6 7 2 325.29 333.62 23.37 o -5 7 2 11.34 15.15 23.51 o -4 7 2 28.29 32.40 12.46 o -3 7 2 116.46 117.89 17.14 o -2 7 2 212.07 246.72 18.25 o -1 7 2 19.69 20.01 6.94 o 0 7 2 318.60 356.74 27.46 o 1 7 2 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