#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017565.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_2017565_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 92.438 _cell_angle_gamma 90.000 _cell_length_a 7.3439 _cell_length_b 12.9990 _cell_length_c 12.1940 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg3221IVsup5.hkl _[local]_cod_data_source_block IV #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 158.04 _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 4436.70 3589.13 295.74 o 4 0 0 2754.93 2402.49 225.25 o 5 0 0 6289.62 5362.10 547.92 o 6 0 0 12487.77 11467.34 1398.29 o 7 0 0 9667.36 8440.24 984.31 o 8 0 0 3144.92 2899.66 436.25 o 1 1 0 629.81 660.82 91.14 o 2 1 0 8916.18 8101.69 702.53 o 3 1 0 123.06 134.66 8.64 o 4 1 0 528.91 536.74 39.85 o 5 1 0 0.36 27.88 13.30 o 6 1 0 65.07 59.59 10.93 o 7 1 0 5.76 65.50 30.92 o 8 1 0 43.77 35.60 8.81 o 3 2 0 12472.83 10409.03 1178.55 o 4 2 0 7961.18 6748.68 368.09 o 5 2 0 6277.99 5735.35 333.39 o 6 2 0 7417.28 7040.70 338.48 o 7 2 0 5582.21 5323.31 397.65 o 8 2 0 2878.14 2777.63 178.52 o 1 3 0 4621.67 4964.07 282.95 o 2 3 0 2340.05 2135.17 273.86 o 3 3 0 22.49 23.20 5.56 o 4 3 0 60.88 84.93 9.51 o 5 3 0 181.86 189.04 14.03 o 6 3 0 27.88 34.98 8.95 o 7 3 0 46.04 37.67 14.48 o 8 3 0 95.19 69.48 13.30 o 0 4 0 2819.27 3723.63 48.16 o 3 4 0 2340.59 1823.22 184.54 o 4 4 0 12458.66 11806.25 805.41 o 5 4 0 11194.80 10751.25 522.55 o 6 4 0 4430.23 4422.80 242.14 o 7 4 0 2125.08 2215.22 78.88 o 8 4 0 2492.74 2578.48 90.70 o 1 5 0 110.59 134.92 6.63 o 2 5 0 2921.91 2966.29 215.89 o 3 5 0 15.14 14.19 4.37 o 4 5 0 595.58 681.13 52.14 o 5 5 0 448.39 457.42 30.28 o 6 5 0 128.91 118.61 15.72 o 7 5 0 36.89 39.04 11.76 o 8 5 0 2.49 58.02 15.60 o 0 6 0 5204.89 5339.25 69.94 o 2 6 0 16429.87 15595.66 968.29 o 3 6 0 6712.66 6056.39 338.60 o 4 6 0 9909.29 8881.96 642.11 o 5 6 0 11731.57 11919.03 815.27 o 6 6 0 4678.60 5029.29 228.18 o 7 6 0 2356.76 2554.19 113.63 o 8 6 0 2292.99 2526.49 119.74 o 1 7 0 102.23 108.94 6.05 o 2 7 0 1700.44 1759.01 45.45 o 3 7 0 91.00 70.61 8.04 o 4 7 0 458.38 458.87 26.74 o 5 7 0 192.25 190.84 17.08 o 6 7 0 81.73 67.88 13.49 o 7 7 0 59.01 44.76 29.96 o 0 8 0 15998.13 17488.13 224.89 o 1 8 0 6976.13 7415.59 144.61 o 2 8 0 8840.96 8890.32 293.58 o 3 8 0 13050.72 12965.46 689.53 o 4 8 0 7128.69 6797.65 303.13 o 5 8 0 4428.92 4527.85 106.05 o 6 8 0 3505.66 3636.26 105.17 o 7 8 0 2880.10 3117.89 99.94 o 1 9 0 161.27 181.48 9.23 o 2 9 0 16.15 14.53 5.01 o 3 9 0 0.60 13.49 15.14 o 4 9 0 198.03 200.60 12.75 o 5 9 0 18.84 35.58 11.20 o 6 9 0 1.12 31.09 19.26 o 7 9 0 31.27 41.79 15.92 o 0 10 0 8344.22 8357.16 110.23 o 1 10 0 5596.30 5854.66 119.41 o 2 10 0 4433.38 4510.17 95.34 o 3 10 0 7632.18 7236.40 534.25 o 4 10 0 5555.41 5486.16 85.84 o 5 10 0 1924.67 2032.77 30.67 o 6 10 0 2448.55 2568.94 37.44 o 1 11 0 48.69 56.72 8.75 o 2 11 0 13.77 20.22 8.11 o 3 11 0 104.79 98.06 10.40 o 4 11 0 5.45 11.18 17.27 o 5 11 0 0.72 24.96 21.95 o 6 11 0 18.86 21.90 14.04 o 0 12 0 3685.09 3465.83 140.71 o 1 12 0 4456.68 4174.76 64.71 o 2 12 0 4093.46 4120.02 113.75 o 3 12 0 4061.71 3942.38 76.63 o 4 12 0 3333.10 3547.67 166.97 o 5 12 0 2238.40 2337.02 39.67 o 1 13 0 1.67 16.94 11.95 o 2 13 0 15.28 13.87 11.52 o 3 13 0 97.22 71.30 10.97 o 4 13 0 7.03 43.57 23.87 o 0 14 0 2686.51 2659.10 236.64 o 1 14 0 2570.53 2658.53 74.28 o 2 14 0 3083.74 3213.90 57.90 o 3 14 0 2303.97 2228.71 88.53 o 1 15 0 4.40 25.15 14.39 o 2 15 0 53.66 35.08 14.68 o -8 1 1 2834.43 2846.45 213.80 o -7 1 1 5189.85 4932.59 341.06 o -6 1 1 4434.69 4046.72 349.85 o -5 1 1 8127.42 6907.66 380.58 o -4 1 1 8950.80 7190.43 274.97 o -3 1 1 6714.47 4897.44 196.58 o -2 1 1 17155.22 12243.75 652.65 o 3 1 1 13810.07 13216.68 606.90 o 4 1 1 6119.48 5608.04 227.83 o 5 1 1 6984.35 6576.85 439.00 o 6 1 1 6530.15 6261.21 345.85 o 7 1 1 4409.36 4116.85 251.81 o 8 1 1 3140.92 3050.92 178.69 o -8 2 1 241.36 184.75 16.89 o -7 2 1 13.77 50.08 23.02 o -6 2 1 444.80 433.79 30.03 o -5 2 1 49.90 57.08 9.56 o -4 2 1 93.97 95.02 10.61 o -3 2 1 297.96 296.81 27.49 o -2 2 1 543.99 454.30 52.14 o 0 2 1 0.03 -14.28 14.97 o 1 2 1 7639.49 8603.29 152.27 o 2 2 1 6276.43 6207.90 536.06 o 3 2 1 351.67 454.01 38.00 o 4 2 1 293.01 352.60 18.30 o 5 2 1 208.94 213.23 15.21 o 6 2 1 34.49 39.27 10.69 o 7 2 1 1.54 33.51 23.05 o 8 2 1 4.87 32.90 24.75 o -8 3 1 2648.99 2593.01 130.47 o -7 3 1 4862.50 4742.49 231.76 o -6 3 1 10110.91 9704.82 456.28 o -5 3 1 9140.75 8322.62 522.71 o -4 3 1 9391.13 8018.77 553.72 o -3 3 1 13670.69 11416.23 1152.95 o 2 3 1 9811.62 7939.98 819.02 o 3 3 1 12230.91 10938.24 933.27 o 4 3 1 19150.02 18706.84 1018.17 o 5 3 1 9726.89 9381.43 425.44 o 6 3 1 8142.18 7756.58 203.64 o 7 3 1 4121.04 4092.19 164.33 o 8 3 1 2294.07 2175.87 102.78 o -8 4 1 10.98 49.32 22.77 o -7 4 1 20.57 47.72 23.41 o -6 4 1 162.68 178.76 16.25 o -5 4 1 57.35 63.74 10.70 o -4 4 1 45.12 58.16 8.88 o -3 4 1 104.22 110.13 10.50 o -2 4 1 27.47 44.12 5.69 o -1 4 1 1056.13 1197.41 28.14 o 0 4 1 6145.25 7137.56 92.01 o 1 4 1 318.19 303.57 18.87 o 2 4 1 276.26 244.04 25.10 o 3 4 1 121.99 135.67 15.39 o 4 4 1 1008.16 1092.29 49.38 o 5 4 1 24.06 28.28 9.39 o 6 4 1 480.16 486.23 20.25 o 7 4 1 0.90 43.73 22.30 o 8 4 1 16.47 46.76 21.81 o -8 5 1 2474.50 2730.71 116.39 o -7 5 1 2837.67 2991.43 80.36 o -6 5 1 6819.93 6892.12 307.13 o -5 5 1 7696.70 7341.35 349.36 o -4 5 1 9738.58 9099.94 909.16 o -3 5 1 18073.87 16309.38 1423.79 o -2 5 1 13681.40 12520.34 398.00 o 2 5 1 18366.46 14038.62 256.07 o 3 5 1 10631.21 9887.28 583.97 o 4 5 1 11429.35 11310.71 778.33 o 5 5 1 9001.28 9255.91 282.42 o 6 5 1 4350.24 4446.94 171.32 o 7 5 1 3191.01 3227.14 84.23 o 8 5 1 2477.35 2462.01 104.71 o -8 6 1 24.98 46.32 23.75 o -7 6 1 1.24 32.75 19.83 o -6 6 1 1.21 24.95 23.45 o -5 6 1 615.37 603.63 36.16 o -4 6 1 231.32 251.40 22.79 o -3 6 1 555.82 580.56 49.62 o -2 6 1 1412.49 1499.73 24.47 o -1 6 1 110.59 159.00 6.41 o 0 6 1 88.52 96.21 4.94 o 1 6 1 48.40 73.29 5.63 o 2 6 1 2724.07 2913.18 198.62 o 3 6 1 5.89 11.58 8.00 o 4 6 1 78.69 80.68 10.09 o 5 6 1 8.79 23.03 12.38 o 6 6 1 4.95 35.56 22.14 o 7 6 1 26.31 38.96 13.64 o -7 7 1 2903.02 3215.49 175.77 o -6 7 1 2813.82 2977.55 121.72 o -5 7 1 4591.32 4499.77 207.01 o -4 7 1 5979.78 5172.28 308.12 o -3 7 1 7396.73 6548.61 134.21 o -2 7 1 7123.73 7131.86 66.53 o -1 7 1 11878.19 12552.35 139.86 o 0 7 1 12694.37 13507.14 216.99 o 1 7 1 6313.10 6530.49 145.74 o 2 7 1 12683.81 12151.16 535.16 o 3 7 1 7842.59 7120.99 405.38 o 4 7 1 5117.30 4911.60 130.98 o 5 7 1 6449.09 6515.20 177.75 o 6 7 1 2214.08 2430.75 75.13 o 7 7 1 2445.80 2681.29 98.60 o -7 8 1 59.29 47.43 34.35 o -6 8 1 2.20 32.58 23.71 o -5 8 1 164.07 174.51 14.09 o -4 8 1 203.17 184.88 15.26 o -3 8 1 70.43 63.20 8.34 o -2 8 1 255.02 305.23 9.97 o -1 8 1 22.96 16.61 5.38 o 0 8 1 1089.84 1131.43 15.19 o 1 8 1 0.85 9.68 8.46 o 2 8 1 149.35 139.24 10.19 o 3 8 1 218.55 210.08 11.36 o 4 8 1 973.10 969.62 19.27 o 5 8 1 61.40 53.18 9.96 o 6 8 1 143.36 132.94 15.23 o 7 8 1 31.91 45.14 15.18 o -7 9 1 2929.76 3359.55 45.82 o -6 9 1 2494.62 2695.18 69.68 o -5 9 1 3330.29 3382.84 58.69 o -4 9 1 4949.21 4605.58 57.45 o -3 9 1 4386.27 4272.40 103.14 o -2 9 1 6968.81 7120.62 213.76 o -1 9 1 9669.37 9978.84 308.96 o 0 9 1 11060.52 11251.58 198.50 o 1 9 1 7925.45 8130.56 186.89 o 2 9 1 6127.67 5867.59 244.34 o 3 9 1 6206.28 6127.05 179.61 o 4 9 1 4851.75 4737.94 96.99 o 5 9 1 3550.82 3543.14 40.39 o 6 9 1 3408.32 3538.71 109.60 o 7 9 1 2695.89 3069.78 67.33 o -6 10 1 21.72 56.50 24.00 o -5 10 1 63.58 38.15 15.28 o -4 10 1 2.88 17.05 18.81 o -3 10 1 127.08 126.97 11.09 o -2 10 1 71.98 77.21 8.16 o -1 10 1 22.26 19.16 6.82 o 0 10 1 487.15 510.31 11.13 o 1 10 1 26.06 23.71 5.54 o 2 10 1 749.03 773.79 29.39 o 3 10 1 32.89 27.80 7.34 o 4 10 1 149.86 141.65 11.65 o 5 10 1 39.86 42.49 9.33 o 6 10 1 11.66 33.14 21.47 o -6 11 1 2532.21 2773.21 94.28 o -5 11 1 2806.25 2965.67 46.89 o -4 11 1 4203.90 4085.40 117.80 o -3 11 1 5319.35 5305.21 118.58 o -2 11 1 5572.59 5739.95 56.52 o -1 11 1 4666.73 4802.07 93.83 o 0 11 1 4621.87 4781.56 47.17 o 1 11 1 6064.65 5995.88 58.17 o 2 11 1 3893.58 3723.93 120.06 o 3 11 1 5440.89 5306.05 211.85 o 4 11 1 4778.70 4672.12 60.03 o 5 11 1 2176.07 2322.90 32.98 o 6 11 1 3122.94 3381.11 148.88 o -5 12 1 4.24 49.94 23.70 o -4 12 1 21.57 27.24 17.40 o -3 12 1 61.32 47.93 12.46 o -2 12 1 25.79 18.56 7.06 o -1 12 1 47.83 30.78 5.37 o 0 12 1 11.90 21.07 10.68 o 1 12 1 0.52 17.90 13.19 o 2 12 1 211.05 192.72 11.50 o 3 12 1 407.16 395.71 20.83 o 4 12 1 11.35 44.93 20.30 o 5 12 1 1.28 42.96 23.04 o -4 13 1 2609.49 2703.04 36.01 o -3 13 1 4161.52 4319.52 163.35 o -2 13 1 3747.32 3798.57 62.19 o -1 13 1 2419.20 2508.68 60.04 o 0 13 1 2284.82 2354.48 110.44 o 1 13 1 2611.41 2576.45 65.89 o 2 13 1 3432.19 3407.07 228.82 o 3 13 1 3626.85 3547.20 161.08 o 4 13 1 2726.27 2782.88 69.84 o -3 14 1 4.65 26.86 15.97 o -2 14 1 0.62 13.96 17.10 o -1 14 1 1.82 29.25 18.14 o 0 14 1 11.77 21.27 15.47 o 1 14 1 34.66 22.58 7.35 o 2 14 1 44.75 33.51 8.42 o 3 14 1 27.61 30.89 12.76 o -2 15 1 2390.62 2352.46 30.15 o -1 15 1 2110.31 2003.09 45.04 o 0 15 1 2117.56 1907.88 46.16 o 1 15 1 2408.95 2223.28 43.95 o -8 0 2 2986.97 2837.98 441.04 o -7 0 2 6980.73 6431.82 618.13 o -6 0 2 9373.26 8141.83 1124.98 o -5 0 2 7484.84 6143.00 609.04 o -4 0 2 11752.02 8808.14 731.11 o 4 0 2 20571.45 20674.55 261.16 o 5 0 2 7319.63 6660.92 396.29 o 6 0 2 3257.36 2997.02 315.58 o 7 0 2 4622.29 4491.59 202.15 o 8 0 2 2907.47 2759.92 190.46 o -8 1 2 27.10 52.27 19.43 o -7 1 2 1.98 54.23 28.26 o -6 1 2 232.77 276.50 17.02 o -5 1 2 311.78 314.01 19.90 o -4 1 2 205.53 192.87 10.74 o -3 1 2 241.52 226.81 11.79 o -2 1 2 12.72 27.35 5.04 o -1 1 2 1594.13 1471.78 152.28 o 0 1 2 137.64 193.72 4.61 o 1 1 2 1488.97 1768.96 17.45 o 2 1 2 465.81 513.85 14.90 o 3 1 2 122.14 129.38 9.67 o 4 1 2 81.07 108.49 9.98 o 5 1 2 161.03 177.49 14.96 o 6 1 2 25.08 26.81 8.87 o 7 1 2 12.65 49.02 18.90 o 8 1 2 29.87 83.48 32.09 o -8 2 2 2364.47 2425.27 133.47 o -7 2 2 3909.45 3680.86 251.97 o -6 2 2 6425.79 5706.71 329.50 o -5 2 2 8278.03 6869.36 386.44 o -4 2 2 12869.21 10375.75 566.41 o -3 2 2 14385.21 11129.19 537.47 o -2 2 2 13936.66 11202.07 228.03 o -1 2 2 11789.59 12325.27 227.03 o 3 2 2 16940.95 16900.58 818.11 o 4 2 2 13687.42 13887.93 640.28 o 5 2 2 5869.03 5757.70 220.82 o 6 2 2 4408.79 4178.08 118.03 o 7 2 2 3504.78 3642.16 135.63 o 8 2 2 2700.26 2643.92 80.28 o -8 3 2 56.05 53.15 14.05 o -7 3 2 5.50 23.93 17.06 o -6 3 2 96.05 96.02 12.51 o -5 3 2 378.76 366.13 19.55 o -4 3 2 60.61 81.93 8.81 o -3 3 2 39.94 57.98 9.78 o -2 3 2 1.09 17.50 8.81 o -1 3 2 11591.23 13964.64 252.82 o 0 3 2 1725.36 1913.25 66.47 o 1 3 2 2863.36 2817.95 202.11 o 2 3 2 0.25 18.34 5.86 o 3 3 2 125.15 131.68 17.63 o 4 3 2 9.55 18.65 5.83 o 5 3 2 482.72 462.89 17.77 o 6 3 2 66.20 63.11 12.57 o 7 3 2 0.11 30.88 23.96 o 8 3 2 0.45 35.18 23.17 o -8 4 2 2498.79 2667.34 151.50 o -7 4 2 2235.20 2313.67 77.53 o -6 4 2 3565.11 3408.18 207.13 o -5 4 2 6616.51 6026.34 396.27 o -4 4 2 9799.58 8643.94 687.24 o -3 4 2 15440.59 13736.92 1041.59 o -2 4 2 13619.03 12596.41 339.01 o -1 4 2 10797.90 12054.47 520.08 o 0 4 2 5492.81 5591.51 95.34 o 1 4 2 6369.86 5443.68 359.87 o 2 4 2 13058.02 11636.68 845.48 o 3 4 2 16010.86 13744.15 179.39 o 4 4 2 9648.92 9315.32 354.29 o 5 4 2 7532.15 7596.03 301.93 o 6 4 2 4968.83 5139.32 130.18 o 7 4 2 2546.51 2571.53 51.67 o 8 4 2 2825.84 3004.73 55.09 o -8 5 2 33.11 67.64 20.46 o -7 5 2 10.81 33.51 10.93 o -6 5 2 116.09 117.40 14.50 o -5 5 2 57.98 53.06 9.80 o -4 5 2 88.17 120.54 10.84 o -3 5 2 13.33 18.45 6.78 o -2 5 2 40.52 47.57 6.10 o -1 5 2 117.11 130.16 5.14 o 0 5 2 1037.70 1125.56 17.19 o 1 5 2 6.00 10.92 2.71 o 2 5 2 166.58 168.99 7.63 o 3 5 2 89.36 109.75 9.07 o 4 5 2 18.79 27.68 7.57 o 5 5 2 8.11 31.16 24.86 o 6 5 2 4.44 27.32 16.76 o 7 5 2 11.83 39.14 19.74 o 8 5 2 168.72 149.44 16.89 o -8 6 2 3024.03 3323.66 112.90 o -7 6 2 3407.86 3740.17 137.11 o -6 6 2 3357.72 3582.37 142.33 o -5 6 2 5548.46 5362.54 384.39 o -4 6 2 6147.32 5991.53 345.87 o -3 6 2 11558.62 11367.00 735.96 o -2 6 2 17809.19 18395.57 249.26 o 0 6 2 16720.91 18024.23 327.59 o 1 6 2 6325.10 6266.58 414.96 o 2 6 2 9504.58 9025.86 359.94 o 3 6 2 10794.09 10258.64 433.53 o 4 6 2 7608.65 7281.10 99.68 o 5 6 2 9057.28 9318.49 159.52 o 6 6 2 5294.17 5532.92 101.27 o 7 6 2 3440.94 3620.40 82.38 o -7 7 2 18.39 50.75 19.27 o -6 7 2 44.20 59.24 12.35 o -5 7 2 71.51 77.26 12.36 o -4 7 2 130.07 150.55 11.80 o -3 7 2 2.89 14.64 6.75 o -2 7 2 140.87 149.73 9.22 o -1 7 2 1166.54 1204.00 40.81 o 0 7 2 146.00 151.45 6.08 o 1 7 2 2.33 6.21 4.27 o 2 7 2 202.45 202.09 8.06 o 3 7 2 7.26 12.87 7.38 o 4 7 2 15.53 25.45 9.29 o 5 7 2 38.55 53.11 12.93 o 6 7 2 65.53 50.14 11.14 o 7 7 2 132.06 110.27 14.42 o -7 8 2 3463.29 3979.25 257.60 o -6 8 2 2984.83 3173.40 163.72 o -5 8 2 4188.38 4102.67 101.62 o -4 8 2 5416.77 5278.72 60.66 o -3 8 2 6388.23 6257.49 106.98 o -2 8 2 10488.49 11018.02 238.79 o -1 8 2 13890.05 15123.67 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