#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017562.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_2017562_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 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.946 _cell_angle_gamma 90.000 _cell_length_a 6.6750 _cell_length_b 23.0250 _cell_length_c 7.5000 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file gg3221Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f2 in P -1 P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.57 _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' '-x, -y, -z' 'x, -y-1/2, 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 3 0 0 323.52 361.26 29.52 o 5 0 0 7013.18 7499.71 239.16 o 6 0 0 6979.71 6355.89 217.79 o 7 0 0 4786.17 4598.69 139.25 o 2 1 0 271.02 389.27 16.30 o 3 1 0 9614.89 9168.03 134.17 o 4 1 0 17050.10 17355.96 406.81 o 5 1 0 2224.77 2448.65 93.16 o 6 1 0 4.13 22.66 31.29 o 7 1 0 1076.85 1111.76 63.71 o 3 2 0 1.75 29.17 13.55 o 4 2 0 12344.21 12785.57 265.70 o 5 2 0 8704.66 9008.52 195.49 o 6 2 0 4570.00 4788.60 122.90 o 7 2 0 3949.27 4043.14 99.38 o 2 3 0 13463.38 11985.02 362.35 o 3 3 0 8455.63 8273.03 357.91 o 4 3 0 3908.76 3886.59 97.12 o 5 3 0 3015.36 3135.69 73.30 o 6 3 0 540.90 592.99 85.90 o 7 3 0 1521.29 1636.79 75.17 o 2 4 0 5228.90 5140.55 79.31 o 3 4 0 154.40 198.89 25.23 o 4 4 0 2856.75 2847.52 100.46 o 5 4 0 8675.00 9087.20 198.69 o 6 4 0 9306.09 9102.71 166.09 o 7 4 0 3766.63 3781.94 106.92 o 1 5 0 4154.22 4329.11 140.49 o 2 5 0 6306.26 6101.08 86.63 o 3 5 0 15099.86 14930.03 212.39 o 4 5 0 13325.42 13262.71 412.50 o 5 5 0 1399.22 1494.80 58.90 o 6 5 0 464.15 448.98 51.00 o 7 5 0 1393.50 1351.59 66.58 o 1 6 0 11528.88 10636.69 284.07 o 2 6 0 5935.01 6008.02 90.86 o 3 6 0 1656.05 1718.97 42.53 o 4 6 0 3075.31 3177.75 62.03 o 5 6 0 9314.65 9247.71 232.72 o 6 6 0 6615.67 6333.53 148.56 o 7 6 0 4661.92 4542.54 131.40 o 1 7 0 6534.50 6606.51 182.66 o 2 7 0 13197.16 13175.61 187.82 o 3 7 0 16297.87 16287.90 242.68 o 4 7 0 7309.29 7192.14 160.96 o 5 7 0 274.30 297.99 42.94 o 6 7 0 4.81 31.30 48.04 o 7 7 0 248.15 284.27 50.16 o 1 8 0 11535.32 11620.08 185.45 o 2 8 0 4579.90 4786.07 109.07 o 3 8 0 1547.58 1700.20 41.71 o 4 8 0 1684.97 1693.16 51.58 o 5 8 0 11152.97 10839.96 299.28 o 6 8 0 7595.73 7338.85 135.98 o 7 8 0 3047.00 2928.83 73.15 o 1 9 0 10821.24 11016.28 341.12 o 2 9 0 11216.21 11159.80 203.22 o 3 9 0 5954.64 5710.05 207.71 o 4 9 0 7897.32 7886.00 139.21 o 5 9 0 2562.40 2594.57 122.49 o 6 9 0 252.24 255.53 38.83 o 7 9 0 885.60 779.45 61.67 o 1 10 0 19355.13 18734.48 537.26 o 2 10 0 1379.91 1385.47 33.96 o 3 10 0 209.34 255.10 25.66 o 4 10 0 1394.76 1416.01 41.53 o 5 10 0 6594.54 6253.48 245.72 o 6 10 0 6364.84 6124.17 110.11 o 1 11 0 4805.34 4707.45 110.28 o 2 11 0 7956.30 7922.63 199.60 o 3 11 0 5692.86 5695.08 165.67 o 4 11 0 6123.50 6273.98 136.31 o 5 11 0 2444.63 2541.99 101.43 o 6 11 0 0.50 29.80 41.90 o 1 12 0 15310.90 14717.49 240.38 o 2 12 0 3556.67 3841.10 98.76 o 3 12 0 0.24 9.38 17.99 o 4 12 0 4396.65 4524.93 214.19 o 5 12 0 8185.25 8218.28 299.33 o 6 12 0 4340.72 4228.63 209.86 o 1 13 0 6008.25 6221.29 142.96 o 2 13 0 3742.27 3647.22 64.19 o 3 13 0 4752.85 4741.31 95.16 o 4 13 0 6653.80 6930.41 218.36 o 5 13 0 1862.62 1888.99 58.13 o 6 13 0 81.96 87.13 32.27 o 1 14 0 12592.92 12436.96 184.93 o 2 14 0 791.45 739.63 34.23 o 3 14 0 0.16 13.76 25.08 o 4 14 0 2169.25 2221.65 55.71 o 5 14 0 6919.49 6650.93 244.21 o 6 14 0 6725.11 6655.94 230.71 o 1 15 0 292.14 314.95 32.41 o 2 15 0 3649.66 3570.33 72.87 o 3 15 0 10407.38 11000.36 315.43 o 4 15 0 6074.21 6057.98 138.67 o 5 15 0 817.24 828.22 53.63 o 6 15 0 22.36 60.14 41.16 o 0 16 0 10103.37 10260.64 208.33 o 1 16 0 9735.32 9424.67 167.66 o 2 16 0 5841.75 5893.90 188.59 o 3 16 0 7.46 44.44 23.54 o 4 16 0 4116.05 4119.12 127.07 o 5 16 0 6434.40 6194.46 337.13 o 6 16 0 5226.01 5170.54 143.59 o 1 17 0 3460.64 3508.08 74.32 o 2 17 0 4443.64 4628.27 94.38 o 3 17 0 5480.35 5596.27 117.39 o 4 17 0 5118.11 5061.78 143.92 o 5 17 0 2238.39 2250.37 97.43 o 0 18 0 13339.80 13460.12 264.96 o 1 18 0 6311.97 6313.50 111.64 o 2 18 0 2652.72 2606.38 108.45 o 3 18 0 180.82 206.27 41.16 o 4 18 0 2868.63 2875.77 86.96 o 5 18 0 4903.93 4816.18 237.55 o 1 19 0 3023.16 3113.66 77.67 o 2 19 0 2480.71 2558.26 58.71 o 3 19 0 8464.44 8413.41 408.91 o 4 19 0 7759.47 7733.53 260.60 o 5 19 0 411.78 468.86 44.19 o 0 20 0 19930.13 20333.21 433.76 o 1 20 0 4749.47 4898.80 100.11 o 2 20 0 413.62 420.62 35.52 o 3 20 0 360.20 335.46 44.23 o 4 20 0 1469.14 1425.24 64.55 o 5 20 0 4414.79 4321.40 181.44 o 1 21 0 3766.93 3798.19 88.02 o 2 21 0 3066.75 3121.54 90.97 o 3 21 0 5656.91 5799.68 315.53 o 4 21 0 5851.22 5901.78 173.07 o 0 22 0 13385.29 13638.61 282.73 o 1 22 0 6215.05 6435.31 133.45 o 2 22 0 713.45 699.81 48.85 o 3 22 0 98.61 110.82 39.91 o 4 22 0 1195.58 1146.12 61.42 o 1 23 0 851.41 936.37 51.18 o 2 23 0 4408.60 4502.80 99.80 o 3 23 0 6284.20 6121.13 230.59 o 4 23 0 2874.37 2799.25 81.83 o 0 24 0 6901.25 7045.01 169.69 o 1 24 0 5593.46 5834.23 110.25 o 2 24 0 1962.98 1988.12 70.03 o 3 24 0 14.93 87.84 55.47 o 1 25 0 3138.76 3064.46 71.94 o 2 25 0 3505.55 3635.66 91.51 o 3 25 0 2632.33 2625.18 116.81 o 0 26 0 6301.30 6752.51 170.05 o 1 26 0 4089.25 4187.37 86.10 o 2 26 0 1671.64 1728.86 66.06 o 1 27 0 857.57 1064.12 57.37 o -7 0 1 4876.04 4915.69 187.18 o -6 0 1 10422.65 11341.96 372.48 o -5 0 1 5100.16 5226.73 171.95 o -4 0 1 3442.36 3644.66 162.89 o -3 0 1 635.46 717.04 27.34 o -2 0 1 2730.57 2745.22 57.79 o 2 0 1 87.09 122.07 20.69 o 3 0 1 336.26 406.72 38.80 o 4 0 1 1450.87 1403.29 86.78 o 5 0 1 12513.15 12908.55 388.29 o 6 0 1 5389.06 5096.63 193.20 o 7 0 1 1673.90 1828.86 142.88 o -7 1 1 999.37 1005.49 70.82 o -6 1 1 432.44 476.83 85.07 o -5 1 1 3033.36 3071.85 85.93 o -4 1 1 6442.30 6825.56 104.57 o -1 1 1 2813.89 2960.90 87.06 o 0 1 1 96.83 128.47 7.28 o 2 1 1 11278.20 10721.08 148.64 o 3 1 1 7129.22 6886.48 237.72 o 4 1 1 11010.37 10788.80 261.46 o 5 1 1 2318.36 2315.50 137.95 o 6 1 1 1.15 47.25 23.74 o 7 1 1 445.26 507.14 83.37 o -7 2 1 4914.39 4917.32 139.51 o -6 2 1 9425.86 9812.02 217.05 o -5 2 1 6789.07 7084.84 256.08 o -4 2 1 2898.40 2963.85 53.55 o -3 2 1 8.05 46.59 12.71 o -2 2 1 4184.25 4203.96 60.93 o -1 2 1 2060.66 2463.74 77.39 o 2 2 1 5357.65 5177.50 78.49 o 3 2 1 1243.94 1320.38 48.05 o 4 2 1 5566.87 5830.98 148.43 o 5 2 1 4997.57 4966.00 242.89 o 6 2 1 3396.17 3222.09 108.34 o 7 2 1 3679.26 3592.09 113.59 o -7 3 1 1241.95 1204.81 79.53 o -6 3 1 21.40 90.29 42.43 o -5 3 1 3745.84 3932.97 108.52 o -4 3 1 9782.50 9757.00 150.66 o -3 3 1 13936.41 13494.48 178.59 o 0 3 1 301.43 337.30 10.87 o 1 3 1 11157.85 10501.47 211.03 o 2 3 1 12619.89 12437.89 185.29 o 3 3 1 11873.88 11904.86 268.98 o 4 3 1 7825.44 7752.23 168.05 o 5 3 1 2888.47 2812.40 91.91 o 6 3 1 298.33 279.79 51.57 o 7 3 1 1817.86 1751.13 126.63 o -7 4 1 3273.94 3370.45 113.42 o -6 4 1 10002.90 10300.83 225.11 o -5 4 1 7342.46 7531.90 302.22 o -4 4 1 2661.30 2828.88 53.76 o -3 4 1 893.09 1001.39 25.49 o -2 4 1 7727.72 7905.65 156.75 o 1 4 1 271.84 333.65 16.75 o 2 4 1 4867.36 4833.30 73.55 o 3 4 1 3830.55 4375.35 98.01 o 4 4 1 3116.65 3378.91 136.95 o 5 4 1 9378.85 9304.12 401.46 o 6 4 1 4584.19 4549.37 101.73 o -7 5 1 1997.81 1948.39 72.74 o -6 5 1 21.20 56.30 33.97 o -5 5 1 3687.93 3887.32 89.54 o -4 5 1 7833.68 7900.17 131.23 o -3 5 1 12810.60 12554.25 232.78 o -1 5 1 6723.54 6778.17 105.16 o 0 5 1 94.82 135.80 10.92 o 1 5 1 1172.89 1184.66 27.25 o 2 5 1 13222.82 12652.63 176.44 o 4 5 1 14023.76 13795.13 276.33 o 5 5 1 119.85 173.11 35.62 o 6 5 1 435.29 442.37 49.68 o -7 6 1 4016.04 4070.67 96.68 o -6 6 1 7389.31 7421.84 167.64 o -5 6 1 8051.00 8247.96 122.71 o -4 6 1 5526.28 5667.04 109.45 o -3 6 1 311.32 343.60 20.89 o -2 6 1 13678.03 13709.84 728.64 o 0 6 1 11494.81 10956.46 336.60 o 1 6 1 5168.01 5195.58 97.56 o 2 6 1 1024.90 1017.47 29.25 o 3 6 1 59.00 118.77 27.06 o 4 6 1 782.68 846.38 51.92 o 5 6 1 3576.02 3436.97 95.26 o 6 6 1 5165.92 4936.02 96.23 o -7 7 1 1169.78 1224.94 68.17 o -6 7 1 164.19 201.27 51.39 o -5 7 1 961.17 1022.79 37.75 o -4 7 1 6635.93 6739.40 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5074.94 149.13 o -5 12 1 5060.18 4992.59 201.59 o -4 12 1 3185.36 3251.44 120.28 o -3 12 1 25.63 22.42 25.02 o -2 12 1 1052.49 982.08 32.29 o -1 12 1 7980.95 7263.39 143.36 o 0 12 1 23695.74 22121.69 686.36 o 1 12 1 15620.68 16095.79 361.32 o 2 12 1 1640.53 1663.01 45.91 o 3 12 1 541.11 587.51 33.76 o 4 12 1 2528.65 2595.13 64.35 o 5 12 1 3863.03 3857.03 88.89 o 6 12 1 3613.40 3558.97 95.01 o -6 13 1 487.47 467.94 43.06 o -5 13 1 2053.63 1947.05 91.52 o -4 13 1 5602.70 5605.06 168.56 o -3 13 1 11516.71 11838.14 311.42 o -2 13 1 8253.06 8295.14 162.94 o -1 13 1 2550.43 2526.02 59.04 o 0 13 1 256.76 342.49 30.35 o 1 13 1 5300.62 5633.40 104.98 o 2 13 1 5439.54 5312.03 86.54 o 3 13 1 6557.75 6516.72 209.02 o 4 13 1 8864.17 9300.69 278.08 o 5 13 1 2504.54 2364.10 67.80 o 6 13 1 71.36 88.77 39.89 o -6 14 1 7193.55 7068.93 342.27 o -5 14 1 5520.21 5511.30 320.61 o -4 14 1 2907.03 2955.99 93.72 o -3 14 1 48.22 74.24 32.46 o -2 14 1 2647.29 2628.59 60.50 o -1 14 1 8711.25 8520.21 147.98 o 0 14 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