#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017563.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_2017563_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 111.490 _cell_angle_gamma 90.000 _cell_length_a 9.1832 _cell_length_b 11.1042 _cell_length_c 12.8262 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file gg3221IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' f2 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.92 _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 11815.11 11068.22 160.61 o 5 0 0 14684.37 14496.17 210.43 o 6 0 0 6269.09 6075.26 106.35 o 7 0 0 8402.50 8318.67 148.26 o 8 0 0 4692.22 4726.93 89.95 o 9 0 0 3753.63 3772.66 79.97 o 10 0 0 1976.51 2265.56 73.09 o 1 1 0 713.63 704.68 20.94 o 2 1 0 318.44 368.23 11.82 o 3 1 0 311.14 321.26 13.89 o 4 1 0 2528.31 2632.07 36.56 o 5 1 0 212.21 232.09 16.66 o 6 1 0 128.23 138.11 18.71 o 7 1 0 734.97 715.48 26.61 o 8 1 0 81.43 74.92 18.53 o 9 1 0 70.20 77.60 21.07 o 10 1 0 16.37 31.09 30.71 o 4 2 0 24029.94 23647.66 288.29 o 5 2 0 9451.29 9119.71 95.97 o 6 2 0 12197.47 12146.77 136.72 o 7 2 0 8880.94 9032.34 146.61 o 8 2 0 3562.27 3641.23 99.45 o 9 2 0 1979.46 2002.03 45.31 o 10 2 0 1803.77 1905.20 45.09 o 1 3 0 528.64 524.78 11.52 o 2 3 0 3006.43 3016.07 66.71 o 3 3 0 105.61 109.10 10.59 o 4 3 0 194.79 187.08 14.68 o 5 3 0 46.81 35.11 10.57 o 6 3 0 160.38 159.13 17.59 o 7 3 0 8.44 25.69 27.48 o 8 3 0 95.04 97.92 24.15 o 9 3 0 1.94 41.09 41.65 o 0 4 0 12075.37 12170.14 189.06 o 1 4 0 12998.39 13325.71 226.29 o 3 4 0 17102.87 16435.46 174.64 o 4 4 0 12848.65 12918.40 127.67 o 5 4 0 7172.63 6923.29 126.99 o 6 4 0 3976.50 3828.18 92.24 o 7 4 0 6393.51 6284.25 103.86 o 8 4 0 2430.75 2538.61 54.87 o 9 4 0 2434.52 2608.90 48.96 o 1 5 0 20.43 15.52 6.83 o 2 5 0 411.08 420.47 14.27 o 3 5 0 1279.13 1322.90 22.03 o 4 5 0 102.29 110.20 13.88 o 5 5 0 231.94 194.92 17.55 o 6 5 0 202.14 183.19 20.53 o 7 5 0 683.80 659.59 35.67 o 8 5 0 77.74 69.24 22.26 o 9 5 0 32.98 24.59 15.33 o 0 6 0 16605.83 17354.55 447.78 o 1 6 0 11952.04 12599.69 128.76 o 2 6 0 7109.22 7097.46 80.05 o 3 6 0 9176.95 9091.25 157.13 o 4 6 0 6272.02 6271.33 98.62 o 5 6 0 4827.55 4759.91 60.36 o 6 6 0 5005.58 4881.17 60.52 o 7 6 0 2415.39 2393.00 51.77 o 8 6 0 2666.13 2801.03 58.60 o 9 6 0 1460.93 1485.53 41.10 o 1 7 0 202.88 225.46 14.57 o 2 7 0 14.77 17.64 11.72 o 3 7 0 414.89 434.89 16.99 o 4 7 0 234.76 221.97 17.71 o 5 7 0 24.19 24.96 10.59 o 6 7 0 1.72 31.41 28.45 o 7 7 0 28.33 47.81 27.23 o 8 7 0 7.17 52.24 24.58 o 0 8 0 8097.62 8235.44 154.52 o 1 8 0 6136.23 6475.10 77.84 o 2 8 0 4121.31 4279.84 51.26 o 3 8 0 4749.44 4916.83 57.66 o 4 8 0 7614.75 7463.98 90.63 o 5 8 0 6722.71 6680.08 80.32 o 6 8 0 3050.05 3077.78 62.27 o 7 8 0 1945.79 2092.98 82.86 o 8 8 0 1862.17 1895.91 74.67 o 1 9 0 16.37 27.80 13.99 o 2 9 0 6.05 21.80 20.15 o 3 9 0 40.73 41.98 12.09 o 4 9 0 68.40 54.82 12.51 o 5 9 0 24.89 34.36 13.89 o 6 9 0 7.26 33.23 22.95 o 7 9 0 2.92 37.46 27.62 o 0 10 0 1834.94 1930.80 48.28 o 1 10 0 6640.12 6857.37 129.76 o 2 10 0 6981.81 7089.84 77.97 o 3 10 0 3823.92 3934.35 54.67 o 4 10 0 3885.87 3869.08 55.69 o 5 10 0 2004.96 2105.42 42.26 o 6 10 0 1916.87 1967.73 38.70 o 1 11 0 16.04 27.81 24.95 o 2 11 0 67.41 65.20 16.33 o 3 11 0 125.15 110.68 16.73 o 4 11 0 13.43 43.62 22.06 o 5 11 0 1.82 15.43 14.94 o 0 12 0 3571.12 3701.25 179.95 o 1 12 0 3389.76 3511.30 179.12 o 2 12 0 2611.67 2720.65 85.37 o 3 12 0 2495.00 2430.27 41.94 o 4 12 0 2061.67 2146.81 74.00 o 1 13 0 37.62 55.59 27.31 o -10 1 1 2272.50 2493.95 54.21 o -9 1 1 2907.52 3052.78 54.34 o -8 1 1 2026.08 2075.90 47.28 o -7 1 1 3451.69 3491.25 62.80 o -6 1 1 6527.06 6427.48 77.67 o -5 1 1 10781.66 10045.08 111.62 o -4 1 1 12699.36 11646.93 129.00 o 1 1 1 5023.62 4930.97 62.58 o 3 1 1 12907.15 11666.72 126.79 o 4 1 1 7384.14 6491.61 74.57 o 5 1 1 11492.39 11121.54 181.76 o 6 1 1 9819.30 9503.43 115.26 o 7 1 1 3613.50 3479.86 50.35 o 8 1 1 1653.42 1758.59 44.97 o 9 1 1 2904.69 3050.93 69.46 o -10 2 1 14.11 65.66 33.58 o -9 2 1 10.71 42.27 33.47 o -8 2 1 59.29 59.41 19.58 o -7 2 1 38.10 37.96 13.60 o -6 2 1 217.24 233.93 19.18 o -5 2 1 64.06 52.38 12.80 o -4 2 1 2057.53 2058.00 28.29 o -3 2 1 1379.51 1450.64 29.52 o -2 2 1 713.69 706.36 12.19 o -1 2 1 1901.92 2118.09 25.24 o 0 2 1 1269.43 1245.04 20.33 o 1 2 1 372.01 403.40 10.14 o 2 2 1 12.38 19.72 6.33 o 3 2 1 398.74 413.88 14.83 o 4 2 1 10.28 22.98 9.79 o 5 2 1 142.59 156.51 17.27 o 6 2 1 4.21 18.95 26.29 o 7 2 1 28.89 22.48 16.51 o 8 2 1 3.15 21.11 29.13 o 9 2 1 0.87 51.87 34.78 o -10 3 1 1323.13 1418.46 39.97 o -9 3 1 1710.50 1787.06 52.60 o -8 3 1 4921.60 4931.47 104.47 o -7 3 1 8072.98 7886.61 173.62 o -6 3 1 5546.61 5340.30 68.32 o -5 3 1 10284.29 9801.04 138.19 o -4 3 1 13350.43 13013.09 133.26 o -3 3 1 6128.29 5535.64 56.94 o -2 3 1 16692.66 16356.27 232.10 o 0 3 1 11136.63 11431.78 259.43 o 1 3 1 13110.99 12791.13 181.87 o 2 3 1 17311.30 16414.75 247.46 o 3 3 1 23287.39 22807.90 674.55 o 4 3 1 14589.37 13659.37 196.95 o 5 3 1 4371.62 4064.58 53.05 o 6 3 1 6269.27 5959.46 114.52 o 7 3 1 5116.38 5010.48 68.55 o 8 3 1 1968.89 2062.23 41.77 o 9 3 1 1853.22 2056.95 48.41 o -9 4 1 72.31 41.30 15.00 o -8 4 1 162.53 138.49 23.01 o -7 4 1 213.48 206.63 22.66 o -6 4 1 6.78 16.90 22.94 o -5 4 1 80.27 69.66 12.15 o -4 4 1 257.26 285.15 18.31 o -3 4 1 936.03 996.61 18.14 o -2 4 1 866.06 906.74 18.87 o -1 4 1 2885.98 3115.19 35.02 o 0 4 1 1937.50 2163.16 25.32 o 1 4 1 0.05 8.78 10.71 o 2 4 1 2035.33 2098.49 32.52 o 3 4 1 47.90 29.87 8.34 o 4 4 1 510.26 560.03 19.66 o 5 4 1 210.61 226.38 17.66 o 6 4 1 27.20 26.84 25.00 o 7 4 1 130.73 141.56 20.76 o 8 4 1 3.27 22.17 27.63 o 9 4 1 0.48 26.89 18.34 o -9 5 1 1978.63 1994.87 74.65 o -8 5 1 2481.42 2498.96 46.20 o -7 5 1 4384.60 4313.77 143.05 o -6 5 1 4088.99 3879.88 52.57 o -5 5 1 6198.52 6019.12 65.33 o -4 5 1 7590.24 7369.46 83.19 o -3 5 1 11692.46 11504.82 130.19 o -2 5 1 16551.86 17553.09 258.90 o -1 5 1 16149.56 17134.64 212.02 o 1 5 1 11653.93 11820.36 137.11 o 2 5 1 13666.18 13764.90 166.30 o 3 5 1 6979.20 6770.25 80.70 o 4 5 1 5614.63 5212.08 135.64 o 5 5 1 4600.50 4343.65 58.01 o 6 5 1 3384.29 3391.75 67.78 o 7 5 1 3732.61 3784.76 57.09 o 8 5 1 2715.94 2758.75 60.28 o 9 5 1 2052.78 2068.82 51.92 o -9 6 1 9.84 31.04 38.58 o -8 6 1 1.01 32.34 27.34 o -7 6 1 115.47 106.46 19.15 o -6 6 1 84.40 65.61 14.01 o -5 6 1 465.78 453.86 22.01 o -4 6 1 998.99 991.65 21.71 o -3 6 1 248.36 239.28 12.73 o -2 6 1 1709.55 1874.97 33.42 o -1 6 1 3328.47 3724.97 41.13 o 0 6 1 430.89 471.99 14.65 o 1 6 1 869.60 947.02 20.98 o 2 6 1 57.72 86.37 11.81 o 3 6 1 428.04 425.98 17.47 o 4 6 1 150.94 155.31 15.16 o 5 6 1 437.74 414.27 22.07 o 6 6 1 17.53 30.86 24.94 o 7 6 1 48.72 27.19 20.61 o 8 6 1 54.82 42.74 19.57 o -8 7 1 1862.46 1941.12 66.84 o -7 7 1 2005.01 1996.56 41.42 o -6 7 1 6711.89 6964.38 87.48 o -5 7 1 5277.58 5158.67 78.45 o -4 7 1 5648.44 5610.87 76.84 o -3 7 1 7969.93 8114.47 94.70 o -2 7 1 5601.85 5871.54 66.88 o -1 7 1 5956.05 6325.01 65.05 o 0 7 1 6636.37 6884.11 65.70 o 1 7 1 11422.11 12194.25 181.66 o 2 7 1 8084.39 8104.57 91.70 o 3 7 1 5212.87 5313.97 56.54 o 4 7 1 4198.02 4152.84 50.69 o 5 7 1 6749.22 6687.86 81.69 o 6 7 1 4832.00 4867.98 85.96 o 7 7 1 1728.43 1763.20 41.61 o 8 7 1 1955.12 2049.94 44.81 o -8 8 1 251.47 209.06 23.50 o -7 8 1 103.61 111.15 21.03 o -6 8 1 31.19 36.85 20.00 o -5 8 1 248.30 247.20 17.75 o -4 8 1 1094.86 1129.64 26.24 o -3 8 1 136.44 148.09 14.31 o -2 8 1 129.01 141.40 15.37 o -1 8 1 25.19 26.58 9.66 o 0 8 1 173.12 216.42 17.13 o 1 8 1 249.06 271.45 17.75 o 2 8 1 484.92 447.58 21.81 o 3 8 1 247.10 234.15 17.99 o 4 8 1 325.31 352.32 23.22 o 5 8 1 2.84 13.82 13.44 o 6 8 1 35.94 44.47 22.19 o 7 8 1 0.79 14.45 27.59 o -7 9 1 1683.58 1786.84 42.02 o -6 9 1 1934.85 2073.65 60.37 o -5 9 1 4467.15 4392.50 71.14 o -4 9 1 3153.23 3194.90 45.06 o -3 9 1 1576.26 1652.47 36.80 o -2 9 1 6760.03 7164.24 83.81 o -1 9 1 6121.83 6502.44 116.13 o 0 9 1 5077.50 5356.62 78.71 o 1 9 1 6272.01 6623.33 76.68 o 2 9 1 5103.24 5256.91 58.57 o 3 9 1 4335.45 4412.94 57.57 o 4 9 1 3947.00 4034.95 53.96 o 5 9 1 2336.27 2420.55 42.65 o 6 9 1 1993.73 2125.57 41.71 o 7 9 1 2096.99 2117.98 76.24 o -6 10 1 14.33 23.95 13.35 o -5 10 1 60.79 64.03 12.87 o -4 10 1 141.95 143.53 16.48 o -3 10 1 1.46 27.03 31.15 o -2 10 1 170.83 175.43 17.40 o -1 10 1 8.15 14.34 18.53 o 0 10 1 9.21 22.44 14.23 o 1 10 1 15.34 30.93 23.94 o 2 10 1 38.81 47.91 22.15 o 3 10 1 143.40 133.42 17.61 o 4 10 1 158.71 148.46 18.86 o 5 10 1 21.72 29.61 11.64 o 6 10 1 0.86 63.83 32.77 o -5 11 1 1746.97 1795.54 34.64 o -4 11 1 2424.27 2629.52 83.99 o -3 11 1 2613.75 2771.93 50.83 o -2 11 1 5027.41 5027.34 99.23 o -1 11 1 4277.57 4344.82 56.73 o 0 11 1 1797.56 1920.27 40.70 o 1 11 1 4326.64 4379.80 98.61 o 2 11 1 3151.61 3151.83 43.62 o 3 11 1 2939.40 2961.09 46.98 o 4 11 1 2533.86 2722.78 57.00 o 5 11 1 2007.41 2138.29 42.49 o -4 12 1 0.81 27.78 23.71 o -3 12 1 10.49 31.12 12.40 o -2 12 1 0.28 27.01 22.49 o -1 12 1 40.71 52.22 26.59 o 0 12 1 2.18 27.41 21.88 o 1 12 1 71.05 55.88 14.61 o 2 12 1 24.91 47.52 22.55 o 3 12 1 108.85 76.19 21.41 o -1 13 1 1757.80 1720.57 37.45 o 0 13 1 2050.03 2165.69 80.80 o 1 13 1 2010.97 2146.64 39.33 o -10 0 2 2650.18 2991.07 134.07 o -9 0 2 2569.81 2807.75 67.40 o -8 0 2 2036.18 2166.16 63.95 o -7 0 2 5765.98 5769.46 133.51 o -6 0 2 9180.87 9407.09 250.27 o -5 0 2 14684.67 14287.53 369.00 o -4 0 2 10689.56 9786.53 156.01 o -2 0 2 5112.36 5238.45 66.36 o 1 0 2 3332.37 3109.73 47.93 o 3 0 2 9831.91 8890.21 188.00 o 4 0 2 7044.44 6251.17 144.20 o 5 0 2 5055.87 4764.36 115.75 o 6 0 2 3636.05 3272.00 94.08 o 7 0 2 3515.49 3517.81 105.67 o 8 0 2 2526.69 2752.42 81.07 o 9 0 2 2847.79 3115.20 83.56 o -10 1 2 9.71 24.84 18.80 o -9 1 2 0.75 18.86 27.15 o -8 1 2 30.00 44.58 27.63 o -7 1 2 193.89 193.69 19.72 o -6 1 2 105.41 96.56 15.15 o -5 1 2 165.28 194.93 14.99 o -4 1 2 446.72 465.35 13.65 o -3 1 2 2.14 11.32 6.20 o -2 1 2 6349.85 6578.15 84.23 o 0 1 2 298.57 327.86 7.60 o 1 1 2 1015.71 989.48 27.66 o 2 1 2 29.52 35.11 8.36 o 3 1 2 12.89 23.36 8.32 o 4 1 2 372.61 378.56 17.74 o 5 1 2 209.21 217.51 17.73 o 6 1 2 235.07 234.23 21.79 o 7 1 2 105.82 88.35 17.93 o 8 1 2 43.34 79.64 35.96 o 9 1 2 0.12 53.70 36.80 o -10 2 2 1848.62 2036.17 44.56 o -9 2 2 1534.44 1608.54 40.25 o -8 2 2 5341.44 5480.57 72.34 o -7 2 2 8308.77 8211.20 146.89 o -6 2 2 7758.29 7532.97 142.45 o -5 2 2 6451.83 5923.13 80.07 o -4 2 2 18208.08 18030.93 199.11 o -2 2 2 7536.55 7486.33 117.08 o 2 2 2 12261.54 10915.32 136.64 o 3 2 2 11824.11 10297.13 119.32 o 4 2 2 10463.15 9807.47 103.94 o 5 2 2 7574.32 7223.07 86.40 o 6 2 2 6715.30 6429.08 91.75 o 7 2 2 2490.28 2473.90 49.72 o 8 2 2 2488.98 2447.98 47.80 o 9 2 2 1888.20 2040.92 46.97 o -10 3 2 21.17 34.99 22.17 o -9 3 2 33.50 41.60 17.58 o -8 3 2 302.88 289.26 24.59 o -7 3 2 0.43 14.97 23.60 o -6 3 2 56.32 70.20 13.57 o -5 3 2 1174.36 1263.96 24.60 o -4 3 2 522.22 580.88 19.82 o -3 3 2 399.06 428.41 9.87 o -2 3 2 0.06 8.05 3.04 o -1 3 2 487.12 581.38 9.45 o 0 3 2 840.33 903.15 22.94 o 1 3 2 1027.16 1155.91 18.18 o 2 3 2 1573.84 1641.71 39.93 o 3 3 2 0.05 14.95 11.52 o 4 3 2 516.84 507.22 21.60 o 5 3 2 23.17 16.79 9.37 o 6 3 2 24.62 26.36 13.49 o 7 3 2 70.75 43.96 14.71 o 8 3 2 5.53 32.01 31.22 o 9 3 2 14.97 50.90 35.03 o -10 4 2 2123.31 2225.03 48.18 o -9 4 2 1469.69 1621.57 78.30 o -8 4 2 3384.81 3448.10 96.87 o -7 4 2 6277.65 6162.62 127.43 o -6 4 2 3240.44 3173.63 67.00 o -5 4 2 9008.31 8717.85 92.17 o -4 4 2 8548.02 8615.28 109.51 o -3 4 2 16479.22 17150.10 207.02 o -2 4 2 22621.00 22162.51 495.30 o -1 4 2 16881.45 16378.09 412.10 o 1 4 2 10522.21 10183.73 111.59 o 2 4 2 13357.92 12986.00 161.62 o 3 4 2 9636.70 8996.26 99.75 o 4 4 2 10752.32 10342.93 160.87 o 5 4 2 5299.62 5185.60 132.10 o 6 4 2 4441.31 4281.44 71.51 o 7 4 2 5063.71 5028.33 69.14 o 8 4 2 2706.84 2692.66 66.94 o 9 4 2 1762.69 1857.97 43.28 o -9 5 2 0.66 27.52 16.06 o -8 5 2 5.02 19.26 28.66 o -7 5 2 122.34 104.11 16.72 o -6 5 2 5.08 27.15 28.11 o -5 5 2 481.12 451.58 18.99 o -4 5 2 430.26 427.85 14.59 o -3 5 2 28.30 35.62 7.22 o -2 5 2 1224.33 1375.63 30.77 o -1 5 2 12.62 16.11 5.32 o 0 5 2 15.14 23.35 6.27 o 1 5 2 1049.33 1100.26 20.73 o 2 5 2 963.01 1025.70 24.63 o 3 5 2 321.31 341.11 17.24 o 4 5 2 17.86 23.12 10.87 o 5 5 2 376.85 345.50 22.49 o 6 5 2 364.16 367.38 27.45 o 7 5 2 7.37 34.61 32.77 o 8 5 2 27.43 74.43 30.53 o -9 6 2 2571.26 2671.41 105.66 o -8 6 2 2415.55 2525.51 77.11 o -7 6 2 2692.52 2634.49 43.02 o -6 6 2 5791.87 5726.21 112.84 o -5 6 2 5005.96 4771.29 59.87 o -4 6 2 10077.10 9922.34 98.22 o -3 6 2 10121.76 9798.29 105.94 o -2 6 2 10549.59 11019.97 113.66 o -1 6 2 15742.08 17227.25 184.33 o 0 6 2 10138.09 10395.10 113.53 o 1 6 2 10524.68 10168.44 114.06 o 2 6 2 10565.72 10786.81 139.77 o 3 6 2 9325.26 9183.66 136.14 o 4 6 2 6494.52 6168.75 69.30 o 5 6 2 6122.27 5948.17 85.66 o 6 6 2 4583.63 4483.94 91.77 o 7 6 2 2447.81 2460.25 49.14 o 8 6 2 1839.28 1899.63 47.11 o -9 7 2 11.36 45.67 32.87 o -8 7 2 0.99 30.34 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