#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222739.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_2222739_Fobs loop_ _publ_author_name 'Zhang, Bing-Yu' 'Nie, Jing-Jing' 'Xu, Duan-Jun' _publ_section_title ; Bis[4-(4-pyridyl)pyridinium] \m-4,4'-bipyridine-bis[tetraaqua(4,4'-bipyridine)manganese(II)] bis(5-sulfonatobenzene-1,3-dicarboxylate) 4,4'-bipyridine solvate pentadecahydrate ; _journal_coeditor_code HK2741 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m975 _journal_page_last m976 _journal_volume 65 _journal_year 2009 _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 112.704 _cell_angle_gamma 90.000 _cell_length_a 45.3928 _cell_length_b 10.9463 _cell_length_c 19.6409 _exptl_crystal_F_000 4080.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hk2741Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1260.90 _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 0.49 0.00 4.16 o 4 0 0 64940.43 95309.36 1729.83 o 6 0 0 2849.14 5229.88 106.64 o 8 0 0 21589.32 13201.82 297.80 o 10 0 0 231263.16 215051.03 2784.63 o 12 0 0 17825.77 14010.09 260.90 o 14 0 0 19352.45 19344.34 406.99 o 16 0 0 3380.56 3386.41 120.17 o 18 0 0 156.17 55.98 31.98 o 20 0 0 24978.71 24461.73 449.83 o 22 0 0 6075.52 6211.44 192.58 o 24 0 0 5090.69 4735.80 172.02 o 26 0 0 30.70 23.73 31.56 o 28 0 0 14856.89 14328.33 258.95 o 30 0 0 322.24 232.50 52.89 o 32 0 0 16102.26 16019.68 393.27 o 34 0 0 13946.52 12262.77 574.69 o 36 0 0 1725.81 1956.11 316.28 o 38 0 0 1103.01 1370.54 288.78 o 40 0 0 523.45 773.51 218.87 o 42 0 0 2029.39 2782.33 418.27 o 44 0 0 6121.74 5838.55 580.99 o 46 0 0 1893.09 2075.29 398.79 o 48 0 0 1948.34 2274.68 427.43 o 1 1 0 48.20 87.04 14.67 o 3 1 0 13765.99 12673.48 154.42 o 5 1 0 22.67 6.91 10.75 o 7 1 0 14591.84 18889.91 209.67 o 9 1 0 98.99 517.29 26.53 o 11 1 0 405.26 257.22 23.80 o 13 1 0 7700.83 5841.10 103.78 o 15 1 0 2020.02 1516.92 55.71 o 17 1 0 265.19 244.01 38.01 o 19 1 0 37.35 65.74 24.73 o 21 1 0 1501.99 1117.09 56.64 o 23 1 0 3170.49 2941.40 81.34 o 25 1 0 5746.54 4792.08 107.13 o 27 1 0 1299.40 1465.89 68.17 o 29 1 0 20435.88 21351.57 301.68 o 31 1 0 1491.23 1337.51 87.86 o 33 1 0 304.15 363.09 60.76 o 35 1 0 20299.80 19771.30 428.87 o 37 1 0 13.56 155.36 65.18 o 39 1 0 4389.22 4698.53 489.31 o 41 1 0 87.66 91.02 84.79 o 43 1 0 2729.50 2841.99 300.29 o 45 1 0 827.79 949.78 258.41 o 47 1 0 1699.36 1648.96 287.63 o 49 1 0 918.83 1384.60 241.87 o 0 2 0 16825.44 13805.29 296.14 o 2 2 0 169.82 792.64 51.49 o 4 2 0 19104.61 21772.05 272.21 o 6 2 0 5282.98 9170.26 150.87 o 8 2 0 48532.03 47461.10 527.46 o 10 2 0 28498.25 24580.76 279.34 o 12 2 0 27141.10 26424.61 302.03 o 14 2 0 5225.66 5527.50 118.72 o 16 2 0 10188.97 8984.10 135.41 o 18 2 0 24985.55 25227.09 304.11 o 20 2 0 8030.63 8899.67 137.60 o 22 2 0 8547.54 8884.10 142.56 o 24 2 0 16060.29 15778.67 212.64 o 26 2 0 7186.28 7492.50 156.32 o 28 2 0 2317.42 2471.01 113.66 o 30 2 0 12.97 16.59 35.83 o 32 2 0 987.52 703.52 76.48 o 34 2 0 9495.12 9227.27 223.67 o 36 2 0 1458.92 1132.34 118.50 o 38 2 0 6930.87 7116.98 257.92 o 40 2 0 3803.03 4624.44 333.95 o 42 2 0 295.83 248.45 95.25 o 44 2 0 3990.99 3958.32 348.20 o 46 2 0 3.81 21.15 163.30 o 48 2 0 441.22 159.81 164.44 o 1 3 0 29582.21 29571.49 369.71 o 3 3 0 62538.21 60699.86 675.34 o 5 3 0 128686.06 130421.12 1236.36 o 7 3 0 6960.12 9194.52 140.40 o 9 3 0 25860.62 24242.47 311.10 o 11 3 0 32277.28 33418.31 407.01 o 13 3 0 10686.66 9617.40 161.17 o 15 3 0 426.40 500.44 39.38 o 17 3 0 45997.54 47814.58 456.59 o 19 3 0 5287.55 4548.68 87.14 o 21 3 0 3546.35 3999.67 102.70 o 23 3 0 4.53 0.00 31.55 o 25 3 0 750.47 762.47 73.95 o 27 3 0 205.18 129.00 56.37 o 29 3 0 65.98 29.43 36.54 o 31 3 0 946.10 932.29 85.96 o 33 3 0 281.70 312.03 60.90 o 35 3 0 5201.48 5133.35 176.78 o 37 3 0 1636.79 1679.18 138.43 o 39 3 0 1326.91 1536.81 147.53 o 41 3 0 825.90 606.66 108.17 o 43 3 0 11.92 33.18 59.77 o 45 3 0 1202.34 1032.03 507.08 o 47 3 0 684.04 705.82 170.48 o 49 3 0 409.51 451.50 183.35 o 0 4 0 669.90 256.09 139.80 o 2 4 0 9532.45 8578.55 151.11 o 4 4 0 25022.89 27371.00 472.41 o 6 4 0 2482.27 2422.14 105.52 o 8 4 0 18267.78 18175.79 216.85 o 10 4 0 3606.60 2921.77 83.57 o 12 4 0 13848.98 14826.66 190.16 o 14 4 0 2083.27 2157.15 61.20 o 16 4 0 25128.03 27007.97 334.93 o 18 4 0 1699.78 1975.95 76.47 o 20 4 0 463.37 557.14 46.11 o 22 4 0 1712.58 1751.18 101.83 o 24 4 0 5893.55 5498.01 163.61 o 26 4 0 205.91 247.04 53.23 o 28 4 0 1900.08 2011.85 117.66 o 30 4 0 1804.97 1652.07 113.62 o 32 4 0 3686.06 3401.28 155.03 o 34 4 0 3271.86 3490.76 169.46 o 36 4 0 3435.85 3677.95 168.21 o 38 4 0 6.42 61.88 52.84 o 40 4 0 58.71 0.00 53.13 o 42 4 0 43.04 3.68 62.69 o 44 4 0 75.31 120.83 72.27 o 46 4 0 28.68 213.19 87.25 o 48 4 0 240.90 434.31 214.29 o 1 5 0 167.12 96.78 24.84 o 3 5 0 36436.35 38654.24 529.10 o 5 5 0 2502.65 2247.68 74.54 o 7 5 0 18483.32 21889.59 262.99 o 9 5 0 12986.57 12842.48 184.72 o 11 5 0 279.37 259.39 38.61 o 13 5 0 16310.82 16639.63 241.13 o 15 5 0 375.67 456.62 38.73 o 17 5 0 1665.99 1880.97 86.19 o 19 5 0 28.68 40.15 35.63 o 21 5 0 2471.88 2949.52 131.79 o 23 5 0 607.72 673.55 75.37 o 25 5 0 752.94 766.84 80.60 o 27 5 0 40.85 27.99 43.25 o 29 5 0 98.77 108.28 51.12 o 31 5 0 380.37 253.84 63.72 o 33 5 0 4429.79 4373.58 182.13 o 35 5 0 638.05 395.91 88.40 o 37 5 0 102.42 74.24 55.08 o 39 5 0 926.25 1036.71 110.35 o 41 5 0 79.68 34.54 58.90 o 43 5 0 45.44 150.66 68.60 o 45 5 0 85.73 76.24 80.33 o 47 5 0 112.21 202.67 100.90 o 0 6 0 1137.51 795.93 187.43 o 2 6 0 39328.89 41081.38 381.81 o 4 6 0 4490.63 3751.10 107.23 o 6 6 0 1063.67 938.70 54.86 o 8 6 0 435.63 458.39 44.13 o 10 6 0 6143.08 6527.94 133.34 o 12 6 0 5561.12 5620.62 140.03 o 14 6 0 9.80 34.25 31.73 o 16 6 0 227.64 180.09 51.34 o 18 6 0 4555.52 4896.96 159.98 o 20 6 0 25.00 33.78 36.26 o 22 6 0 866.63 916.64 99.52 o 24 6 0 129.61 134.55 50.99 o 26 6 0 6072.44 5759.95 243.53 o 28 6 0 614.41 453.32 70.94 o 30 6 0 2602.08 2550.84 161.43 o 32 6 0 2362.56 2565.63 152.72 o 34 6 0 496.93 460.11 84.32 o 36 6 0 1364.68 1586.85 131.02 o 38 6 0 1995.59 2010.79 146.67 o 40 6 0 68.73 167.59 64.06 o 42 6 0 62.12 187.77 64.87 o 44 6 0 147.99 187.30 82.57 o 46 6 0 19.38 175.00 93.18 o 1 7 0 23343.57 23204.97 302.90 o 3 7 0 5013.84 5603.04 114.50 o 5 7 0 6626.81 6877.75 142.98 o 7 7 0 1107.63 1293.45 67.55 o 9 7 0 8.64 41.12 26.92 o 11 7 0 1370.47 1122.17 78.51 o 13 7 0 3960.64 4344.07 150.56 o 15 7 0 220.23 291.63 60.64 o 17 7 0 732.36 833.20 83.32 o 19 7 0 153.33 77.55 43.84 o 21 7 0 2990.07 3650.48 162.36 o 23 7 0 1303.01 1144.38 104.91 o 25 7 0 8809.09 8287.76 305.13 o 27 7 0 2149.99 1955.96 137.40 o 29 7 0 1113.52 1331.82 119.08 o 31 7 0 1501.01 1815.91 140.76 o 33 7 0 6812.75 6674.08 239.93 o 35 7 0 1774.10 1758.77 142.12 o 37 7 0 1510.73 1765.05 146.13 o 39 7 0 748.02 739.57 99.34 o 41 7 0 1519.33 1492.31 155.01 o 43 7 0 1834.89 1839.10 214.32 o 0 8 0 8682.44 7921.71 280.28 o 2 8 0 103.27 136.82 30.19 o 4 8 0 8664.53 9216.41 159.88 o 6 8 0 949.71 856.78 72.42 o 8 8 0 190.54 101.59 33.62 o 10 8 0 4923.74 4515.01 157.91 o 12 8 0 2889.56 2504.21 131.29 o 14 8 0 30115.34 28882.69 460.70 o 16 8 0 64.00 162.59 48.57 o 18 8 0 14006.83 15096.29 319.45 o 20 8 0 47.46 109.89 47.40 o 22 8 0 1066.10 924.42 95.14 o 24 8 0 1520.56 1608.28 145.63 o 26 8 0 6.12 109.80 53.00 o 28 8 0 3865.13 3927.63 191.26 o 30 8 0 167.00 83.93 61.38 o 32 8 0 151.61 146.41 63.27 o 34 8 0 212.87 241.59 79.03 o 36 8 0 595.97 641.07 109.70 o 38 8 0 133.85 84.51 82.65 o 40 8 0 46.55 192.64 104.35 o 1 9 0 206.22 131.90 32.15 o 3 9 0 58.51 109.54 35.50 o 5 9 0 29.59 48.50 33.15 o 7 9 0 10117.49 10509.61 304.47 o 9 9 0 7996.91 7945.79 219.19 o 11 9 0 1771.26 2385.08 135.72 o 13 9 0 3574.81 3722.87 166.31 o 15 9 0 4023.31 4044.05 175.09 o 17 9 0 464.25 337.47 75.25 o 19 9 0 165.66 80.21 53.94 o 21 9 0 5777.31 5860.38 216.21 o 23 9 0 1107.42 843.95 104.55 o 25 9 0 6031.82 6602.22 255.93 o 27 9 0 125.28 108.08 62.95 o 29 9 0 181.16 80.86 78.79 o 31 9 0 54.50 117.30 90.00 o 33 9 0 325.00 276.46 83.25 o 35 9 0 159.92 158.48 92.13 o 37 9 0 82.21 386.53 138.92 o 0 10 0 661.25 779.45 126.73 o 2 10 0 23.60 0.00 32.80 o 4 10 0 4981.85 5298.04 157.06 o 6 10 0 145.81 246.37 55.57 o 8 10 0 4013.58 3857.42 171.49 o 10 10 0 6.12 68.04 45.25 o 12 10 0 2848.86 2878.68 157.21 o 14 10 0 859.91 833.09 100.29 o 16 10 0 540.31 603.68 93.42 o 18 10 0 4841.63 4631.79 221.90 o 20 10 0 2084.57 2090.63 181.88 o 22 10 0 5558.48 5589.30 252.53 o 24 10 0 20.09 110.17 62.07 o 26 10 0 798.25 912.67 120.39 o 28 10 0 1571.62 1209.36 172.85 o 30 10 0 978.41 1171.83 137.53 o 32 10 0 259.70 331.65 117.31 o 34 10 0 230.02 341.73 201.11 o 1 11 0 956.60 1248.68 191.98 o 3 11 0 455.47 487.78 108.37 o 5 11 0 107.76 148.11 62.32 o 7 11 0 6.44 33.85 53.05 o 9 11 0 47.70 101.61 54.72 o 11 11 0 292.48 141.12 59.45 o 13 11 0 432.01 353.60 72.25 o 15 11 0 76.73 147.22 60.93 o 17 11 0 1081.92 1117.71 133.57 o 19 11 0 37.75 157.92 70.20 o 21 11 0 1484.14 1424.80 147.87 o 23 11 0 9.03 0.00 56.31 o 25 11 0 196.65 82.01 62.65 o 27 11 0 560.56 571.00 134.38 o 29 11 0 31.46 0.00 99.95 o 0 12 0 0.43 171.89 142.10 o 2 12 0 226.17 69.73 97.14 o 4 12 0 892.38 649.64 151.89 o 6 12 0 16.00 43.27 159.29 o 8 12 0 270.25 189.75 138.13 o 10 12 0 1226.71 1591.30 183.43 o 12 12 0 358.32 153.12 79.06 o 14 12 0 260.00 230.90 86.01 o 16 12 0 121.48 212.77 67.76 o 18 12 0 99.06 21.36 64.95 o 20 12 0 288.58 234.31 93.46 o 22 12 0 27.41 164.96 96.49 o 3 13 0 204.35 0.00 130.64 o 5 13 0 16.50 0.00 101.67 o 7 13 0 183.73 71.05 104.53 o 9 13 0 98.73 13.86 93.14 o 11 13 0 14.41 348.29 121.14 o 13 13 0 199.75 235.19 125.09 o -49 1 1 42.97 185.55 170.17 o -47 1 1 1442.88 1271.07 313.41 o -45 1 1 166.07 300.35 110.93 o -43 1 1 1119.48 1162.10 196.04 o -41 1 1 489.42 370.90 119.75 o -39 1 1 1281.89 1490.67 324.30 o -37 1 1 195.83 299.76 68.70 o -35 1 1 16708.51 18293.75 406.73 o -33 1 1 4100.19 4201.90 141.91 o -31 1 1 2066.81 2260.71 97.37 o -29 1 1 2124.51 2061.63 75.08 o -27 1 1 10581.97 11081.03 178.12 o -25 1 1 600.97 541.59 44.62 o -23 1 1 954.08 858.65 58.21 o -21 1 1 101.26 68.62 24.54 o -19 1 1 2749.87 1901.56 80.61 o -17 1 1 22.27 49.94 21.57 o -15 1 1 4381.97 3550.39 83.67 o -13 1 1 14826.74 13847.91 186.90 o -11 1 1 7019.46 9182.82 133.65 o -9 1 1 8323.86 10433.32 139.73 o -7 1 1 5135.12 8063.84 120.09 o -5 1 1 3208.75 5604.22 80.46 o -3 1 1 6484.38 4197.57 67.05 o -1 1 1 47435.98 39170.50 637.29 o 1 1 1 4011.97 2580.55 48.36 o 3 1 1 11481.54 16518.12 203.04 o 5 1 1 13984.24 18983.21 271.96 o 7 1 1 4645.34 7636.81 147.11 o 9 1 1 163008.67 152868.83 1428.33 o 11 1 1 3055.11 1823.78 50.53 o 13 1 1 4126.78 5301.92 98.84 o 15 1 1 18633.17 17462.66 230.03 o 17 1 1 8002.65 7706.47 138.04 o 19 1 1 7197.85 7419.95 159.30 o 21 1 1 5927.15 5669.04 116.65 o 23 1 1 1863.74 1785.86 67.39 o 25 1 1 45.26 67.02 25.76 o 27 1 1 1641.61 1421.33 75.15 o 29 1 1 3845.59 4170.09 119.28 o 31 1 1 26783.22 25307.67 424.70 o 33 1 1 1122.47 935.30 104.76 o 35 1 1 3303.93 3263.82 212.54 o 37 1 1 8484.24 8681.84 443.21 o 39 1 1 400.51 432.06 123.12 o 41 1 1 1561.53 1922.12 254.94 o 43 1 1 0.62 0.00 116.89 o 45 1 1 114.69 61.87 95.49 o 47 1 1 959.46 1438.28 239.51 o -50 2 1 83.82 283.05 174.18 o -48 2 1 1139.00 1441.89 240.94 o -46 2 1 1.06 145.63 97.24 o -44 2 1 2359.50 2346.49 390.19 o -42 2 1 1708.32 1578.79 227.29 o -40 2 1 3733.99 3708.66 203.00 o -38 2 1 8435.76 9466.66 515.89 o -36 2 1 776.83 936.77 88.32 o -34 2 1 8336.20 8347.44 209.98 o -32 2 1 79.13 171.71 47.96 o -30 2 1 2256.10 2452.97 116.42 o -28 2 1 465.58 410.85 49.33 o -26 2 1 259.59 335.39 48.65 o -24 2 1 1672.81 1597.70 66.97 o -22 2 1 649.36 771.28 52.03 o -20 2 1 134.22 90.44 23.35 o -18 2 1 5051.18 5145.43 97.60 o -16 2 1 10088.04 11012.85 169.33 o -14 2 1 2643.37 2117.31 74.91 o -12 2 1 15486.76 14044.03 188.81 o -10 2 1 5356.66 6771.18 119.31 o -8 2 1 88364.77 91451.94 960.82 o -6 2 1 86524.56 80348.26 1300.28 o -4 2 1 93537.21 86383.76 902.14 o -2 2 1 3346.26 4314.40 87.77 o 0 2 1 4281.75 5679.67 113.17 o 2 2 1 23632.93 25603.53 405.08 o 4 2 1 15436.78 19334.71 220.73 o 6 2 1 39442.98 36545.88 427.65 o 8 2 1 45352.86 46500.42 535.96 o 10 2 1 11667.40 11610.56 226.01 o 12 2 1 47648.39 43827.38 607.71 o 14 2 1 5131.45 4536.30 105.20 o 16 2 1 30734.30 32706.63 389.49 o 18 2 1 30514.39 32885.91 370.49 o 20 2 1 29.60 59.93 20.88 o 22 2 1 1430.71 1616.43 59.52 o 24 2 1 19412.05 18605.35 265.80 o 26 2 1 4061.37 3968.85 132.69 o 28 2 1 16168.27 16887.05 297.01 o 30 2 1 2031.81 2024.39 110.14 o 32 2 1 922.81 963.51 87.35 o 34 2 1 247.17 302.00 76.14 o 36 2 1 261.13 212.60 65.33 o 38 2 1 43.24 124.16 58.38 o 40 2 1 2631.99 2660.57 285.56 o 42 2 1 1028.34 1139.76 201.90 o 44 2 1 868.45 881.36 331.75 o 46 2 1 196.87 146.60 91.34 o 48 2 1 242.83 84.80 151.26 o -49 3 1 938.61 1066.87 283.05 o -47 3 1 342.04 366.01 128.47 o -45 3 1 18.69 86.62 90.65 o -43 3 1 1172.42 1021.24 127.85 o -41 3 1 2681.02 3161.75 237.02 o -39 3 1 2497.25 2849.68 170.91 o -37 3 1 9.18 19.39 44.20 o -35 3 1 5492.73 5581.07 180.60 o -33 3 1 2094.05 2411.31 167.67 o -31 3 1 1005.12 989.73 88.22 o -29 3 1 48.58 74.66 39.22 o -27 3 1 866.99 827.73 75.85 o -25 3 1 7290.41 7269.73 180.16 o -23 3 1 2936.35 2580.50 76.83 o -21 3 1 29125.50 28726.81 317.25 o -19 3 1 62.49 14.72 19.65 o -17 3 1 17416.73 17419.18 212.37 o -15 3 1 47.69 80.42 20.60 o -13 3 1 34.19 24.91 17.37 o -11 3 1 11373.87 9803.57 166.16 o -9 3 1 10941.41 9697.80 198.39 o -7 3 1 83596.30 88981.27 1152.40 o -5 3 1 9313.82 9653.14 282.04 o -3 3 1 150849.94 150525.84 3200.36 o -1 3 1 132146.53 124536.16 1455.94 o 1 3 1 5240.80 6475.60 142.33 o 3 3 1 395640.63 355357.94 6636.96 o 5 3 1 7562.01 6148.78 127.90 o 7 3 1 11566.14 12463.64 176.70 o 9 3 1 622.51 799.53 47.71 o 11 3 1 8416.06 7539.50 135.38 o 13 3 1 38.35 5.90 26.14 o 15 3 1 47365.34 49136.86 567.56 o 17 3 1 1727.40 1462.37 81.59 o 19 3 1 196.88 147.60 39.19 o 21 3 1 1095.41 842.17 72.20 o 23 3 1 3258.64 3133.82 122.83 o 25 3 1 8952.92 8909.70 205.40 o 27 3 1 2176.62 2396.10 118.83 o 29 3 1 758.13 754.02 84.47 o 31 3 1 4088.90 3954.83 154.82 o 33 3 1 119.37 162.43 52.11 o 35 3 1 427.11 269.76 78.92 o 37 3 1 2378.85 2588.33 180.02 o 39 3 1 955.07 1091.90 181.72 o 41 3 1 25.84 78.16 54.86 o 43 3 1 1535.33 1497.68 286.48 o 45 3 1 47.18 0.00 81.32 o 47 3 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