#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:27:36 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/15/2011591.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_2011591_Fobs loop_ _publ_author_name 'Okabe, Nobuo' 'Oya, Naomi' _publ_section_title ; Bis(\m-pyridine-2,6-carboxylato-O,N,O':O)bis[triaquamanganese(II)]--pyridine-2,6-dicarboxylic acid (1/2) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1416 _journal_page_last 1417 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cod_data_source_file bk1553IIsup2.hkl _cod_data_source_block II loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 1 1 0 2296.94 198.72 2537.12 o 0 2 0 2402.56 198.39 2327.58 o 1 1 -1 1258.85 105.06 1273.77 o 0 2 1 758.54 64.24 816.54 o 1 1 1 9510.77 806.39 9892.97 o 0 0 2 7059.39 582.80 6802.43 o 1 2 0 859.54 71.84 894.69 o 0 1 2 8828.37 712.09 7904.27 o 1 0 -2 45.25 4.88 45.28 o 1 2 -1 612.34 46.83 511.59 o 1 1 -2 526.88 40.13 459.84 o 1 2 1 79.73 7.11 39.90 o 1 0 2 1882.42 154.99 1832.32 o 0 2 2 144.42 11.64 85.60 o 2 0 0 9486.82 806.57 9955.50 o 1 1 2 289.02 19.32 261.02 o 0 3 1 2339.34 196.77 2411.72 o 2 1 0 179.38 13.86 110.58 o 1 2 -2 144.01 10.08 108.55 o 1 3 0 113.13 9.44 80.19 o 2 1 -1 303.63 19.88 275.55 o 1 3 -1 76.24 6.89 52.50 o 1 2 2 281.87 18.51 267.87 o 1 3 1 108.76 10.46 98.11 o 2 1 1 3270.60 275.91 3392.11 o 0 1 3 1708.03 138.38 1609.80 o 2 0 -2 18703.54 1548.25 18243.10 o 2 2 0 1699.71 141.13 1718.47 o 2 2 -1 8838.77 745.12 9064.45 o 0 3 2 3457.98 293.15 3630.00 o 2 1 -2 739.67 59.13 737.21 o 1 1 -3 9572.33 778.81 8824.72 o 0 4 0 10484.74 883.69 10737.00 o 1 3 -2 5468.70 456.11 5456.60 o 2 2 1 14016.71 1203.31 15095.93 o 0 2 3 2230.02 184.06 2193.46 o 0 4 1 8338.34 696.98 8347.86 o 2 2 -2 19.49 14.93 7.26 o 2 0 2 60388.94 5065.42 60931.60 o 1 1 3 1511.72 117.41 1251.32 o 1 2 -3 2554.78 207.32 2382.28 o 1 3 2 961.28 75.48 868.80 o 1 4 0 25.39 6.58 30.89 o 2 1 2 91312.75 7770.21 96213.17 o 2 3 0 685.38 58.89 832.23 o 1 4 -1 5731.16 490.40 6145.19 o 2 3 -1 738.02 57.77 707.53 o 1 4 1 95.93 9.70 97.21 o 1 2 3 814.32 62.02 687.08 o 2 1 -3 6262.44 527.72 6437.15 o 2 3 1 4.71 15.31 34.44 o 0 4 2 1587.97 133.88 1687.89 o 0 3 3 17.35 13.56 4.73 o 2 2 2 350.25 21.60 290.82 o 2 3 -2 5925.39 497.48 6030.38 o 1 3 -3 70.89 7.52 68.07 o 3 0 0 1807.39 147.20 1745.20 o 0 0 4 69.31 8.14 100.97 o 1 4 -2 921.86 74.13 905.12 o 1 0 -4 726.48 52.53 562.77 o 3 1 -1 1317.83 108.43 1342.64 o 3 1 0 990.91 79.89 987.36 o 0 1 4 1121.39 86.45 948.34 o 2 2 -3 210.16 20.44 251.80 o 1 1 -4 7.64 14.73 3.42 o 1 4 2 1590.38 133.06 1655.69 o 3 0 -2 91.87 9.84 108.32 o 1 3 3 809.32 63.10 740.27 o 2 4 0 112.18 11.62 97.61 o 0 5 1 5853.83 501.40 6298.92 o 2 4 -1 4130.12 354.94 4503.44 o 3 1 -2 898.28 70.91 861.74 o 2 3 2 208.87 19.01 219.78 o 3 1 1 2339.29 193.52 2332.82 o 3 2 -1 2467.71 202.92 2412.09 o 3 2 0 1441.29 120.86 1529.59 o 0 2 4 30.11 6.92 44.60 o 2 1 3 21597.57 1825.28 22262.59 o 1 5 0 2428.00 198.59 2331.31 o 1 2 -4 0.41 14.78 3.59 o 1 0 4 159.08 12.57 149.83 o 1 5 -1 3102.21 259.66 3165.13 o 2 4 1 674.41 56.59 785.46 o 1 1 4 538.25 40.55 506.03 o 0 4 3 28.48 6.71 22.51 o 2 3 -3 126.22 12.03 95.36 o 1 5 1 24.13 7.19 51.43 o 2 0 -4 4215.18 358.09 4461.87 o 3 2 -2 503.33 37.31 500.71 o 2 4 -2 7167.13 597.33 7135.69 o 1 4 -3 343.30 24.87 377.14 o 3 2 1 4340.30 358.64 4241.23 o 2 2 3 366.50 27.48 425.93 o 2 1 -4 4821.45 385.56 4248.49 o 0 5 2 5680.62 476.71 5781.27 o 1 2 4 939.57 73.27 858.03 o 3 0 2 11067.40 940.14 11606.70 o 3 3 -1 791.09 63.42 818.49 o 3 3 0 1276.69 100.73 1156.79 o 0 3 4 30.70 6.56 18.04 o 1 5 -2 1014.87 82.96 1041.57 o 3 1 -3 5031.50 416.18 4925.21 o 1 3 -4 4.26 16.03 37.45 o 3 1 2 -19.27 17.34 1.22 o 1 4 3 1827.86 153.73 1926.81 o 2 2 -4 9238.33 761.34 8883.88 o 2 4 2 389.45 28.66 441.03 o 1 5 2 1895.30 156.74 1906.00 o 3 3 -2 -3.94 16.89 18.30 o 3 3 1 86.18 8.57 85.77 o 2 5 0 34.55 8.17 80.03 o 2 3 3 16.71 16.23 7.75 o 2 5 -1 7821.77 651.20 7762.69 o 3 2 -3 3484.18 278.45 3092.63 o 0 6 0 24751.90 2080.32 25111.11 o 3 2 2 21.52 8.20 55.06 o 2 4 -3 -13.84 16.49 22.67 o 1 3 4 6697.99 541.12 6070.94 o 0 1 5 184.38 14.21 142.88 o 0 6 1 8695.74 714.42 8287.65 o 1 1 -5 140.57 12.65 92.32 o 2 0 4 1845.44 155.74 1973.75 o 2 5 1 4479.88 382.13 4792.05 o 0 5 3 255.35 19.46 224.10 o 1 6 0 374.63 29.49 491.20 o 2 3 -4 5.79 17.44 22.52 o 2 1 4 3118.84 258.03 3091.18 o 2 5 -2 2962.59 246.26 2976.04 o 3 4 -1 543.07 41.88 593.32 o 1 5 -3 7832.00 636.26 7217.79 o 3 4 0 94.80 10.36 113.88 o 0 4 4 1425.39 112.44 1277.80 o 1 6 -1 486.84 34.11 441.10 o 1 4 -4 1224.90 100.74 1265.55 o 0 2 5 32.35 7.51 38.51 o 1 2 -5 6.98 16.38 12.43 o 1 6 1 2204.04 184.82 2295.67 o 3 0 -4 48461.07 3913.82 43489.27 o 3 3 -3 2120.37 166.68 1828.82 o 3 3 2 13.67 11.63 5.81 o 4 0 0 3545.64 298.99 3704.07 o 3 1 -4 370.34 23.12 262.15 o 2 2 4 3292.70 267.05 3068.85 o 4 1 -1 2789.01 245.29 3270.14 o 0 6 2 8807.17 729.78 8614.57 o 3 1 3 9739.36 833.39 10436.97 o 3 4 -2 186.77 15.98 209.92 o 1 5 3 482.41 34.42 466.65 o 3 4 1 5.71 17.94 64.11 o 4 1 0 3591.24 302.41 3733.23 o 2 4 3 1407.91 117.92 1506.41 o 1 1 5 6328.89 517.02 5957.41 o 2 1 -5 6486.57 528.17 6043.03 o 4 0 -2 284.40 22.22 185.70 o 2 5 2 581.56 43.21 544.19 o 1 6 -2 5282.73 428.85 4885.81 o 1 4 4 744.05 58.86 760.69 o 4 1 -2 -7.26 18.54 19.30 o 3 2 -4 647.04 51.21 720.25 o 4 2 -1 255.89 23.42 266.75 o 3 2 3 572.67 43.35 586.99 o 4 2 0 60.99 8.84 59.81 o 1 6 2 974.66 82.32 1109.04 o 2 5 -3 10014.49 817.89 9369.56 o 0 3 5 561.71 41.16 537.61 o 1 3 -5 1650.74 125.89 1318.55 o 1 2 5 151.30 12.27 91.69 o 2 4 -4 4514.53 372.00 4385.56 o 2 2 -5 3383.32 278.29 3294.67 o 4 1 1 164.21 16.87 189.92 o 2 6 0 5331.50 446.92 5426.87 o 2 3 4 5140.23 432.82 5301.86 o 2 6 -1 2831.19 228.80 2631.66 o 4 2 -2 4534.48 383.00 4734.97 o 3 4 -3 24.64 18.30 12.64 o 3 4 2 878.24 74.60 1041.52 o 3 5 -1 311.43 27.27 393.22 o 3 5 0 2576.77 204.96 2291.47 o 0 5 4 -13.01 17.68 19.01 o 2 6 1 509.53 41.12 628.32 o 4 2 1 6752.72 577.82 7263.45 o 1 5 -4 11506.96 917.31 9947.91 o 0 6 3 573.55 41.17 517.26 o 4 1 -3 10156.35 835.52 9724.61 o 3 3 -4 22251.06 1804.53 20280.30 o 4 3 -1 44.99 8.43 40.52 o 3 3 3 80.86 8.96 83.47 o 2 6 -2 1658.07 135.80 1658.03 o 1 6 -3 6876.94 550.22 6051.45 o 4 3 0 4167.10 360.41 4646.78 o 0 7 1 4736.41 384.46 4394.20 o 1 3 5 19.43 16.74 19.05 o 2 3 -5 18.27 8.09 4.83 o 3 5 -2 339.04 23.51 272.74 o 3 5 1 2381.45 197.07 2395.21 o 4 0 2 335.91 27.96 357.90 o 2 5 3 3412.49 280.98 3333.56 o 1 7 0 -13.05 18.41 2.92 o 1 0 -6 9880.16 794.84 8822.90 o 4 1 2 361.01 25.74 283.99 o 4 3 -2 44.37 8.99 41.69 o 4 2 -3 1905.95 157.86 1961.96 o 0 4 5 14.67 17.46 15.77 o 0 0 6 12989.10 1064.16 12259.61 o 1 4 -5 3536.54 281.29 3105.12 o 1 7 -1 73.61 9.31 91.61 o 3 0 4 7171.54 591.59 6953.73 o 2 1 5 1140.62 89.61 1053.24 o 1 5 4 1656.56 133.56 1584.24 o 1 1 -6 6960.20 557.15 6143.23 o 3 1 -5 566.85 38.40 474.89 o 1 6 3 15.05 17.35 0.72 o 0 1 6 1012.30 78.37 939.26 o 1 7 1 4786.17 399.87 4838.10 o 3 1 4 1127.00 90.96 1162.25 o 2 4 4 7.63 17.48 0.19 o 4 3 1 140.94 11.03 36.81 o 2 6 2 5937.17 501.01 6157.12 o 2 5 -4 -5.02 18.76 1.35 o 0 7 2 1687.65 138.61 1696.05 o 4 2 2 52.11 9.35 52.14 o 2 2 5 3491.97 284.81 3318.64 o 1 2 -6 2324.08 182.08 1996.47 o 3 2 -5 5015.51 411.03 4797.62 o 1 7 -2 891.35 72.78 976.80 o 2 6 -3 -5.81 19.89 24.47 o 0 2 6 1528.81 122.41 1454.33 o 3 4 -4 252.82 25.32 277.29 o 3 2 4 3707.45 311.94 3855.13 o 4 0 -4 6389.07 510.05 5602.64 o 4 4 -1 1033.63 80.87 977.76 o 2 0 -6 4893.97 391.08 4331.91 o 3 5 -3 8466.98 697.77 8166.60 o 3 4 3 29.97 7.90 1.23 o 3 5 2 2458.52 203.77 2488.51 o 4 4 0 2633.74 215.14 2548.79 o 4 3 -3 344.79 28.60 375.29 o 1 4 5 156.46 14.76 120.80 o 4 1 -4 1757.89 142.29 1718.23 o 2 4 -5 1823.77 148.35 1783.83 o 2 1 -6 1972.23 158.01 1843.41 o 1 0 6 4580.09 372.95 4307.80 o 1 7 2 789.41 60.99 783.81 o 1 1 6 28.09 19.13 5.29 o 4 4 -2 351.95 28.71 387.88 o 3 6 -1 5002.99 405.97 4639.97 o 3 6 0 918.78 72.09 916.10 o 0 6 4 1318.20 104.25 1222.25 o 2 7 0 1414.31 115.81 1446.86 o 2 7 -1 3253.78 261.52 2969.00 o 1 6 -4 1375.55 117.98 1599.46 o 4 3 2 7957.98 677.38 8433.79 o 4 2 -4 284.42 28.27 329.25 o 4 4 1 5939.28 505.89 6328.13 o 2 2 -6 121.86 12.66 88.97 o 2 3 5 435.51 27.90 387.56 o 1 3 -6 9091.94 738.18 8372.13 o 3 3 -5 50.95 9.48 58.19 o 4 1 3 14053.93 1193.73 14743.36 o 0 5 5 2672.65 220.32 2654.38 o 0 3 6 2629.54 212.30 2463.03 o 1 5 -5 6927.27 564.33 6470.50 o 3 3 4 1277.55 109.52 1489.16 o 2 7 1 8727.38 726.70 8678.78 o 3 6 -2 9054.14 757.33 9121.92 o 1 2 6 1953.19 157.59 1866.00 o 0 7 3 5470.82 436.87 4813.64 o 3 6 1 585.78 43.64 615.97 o 2 6 3 56.63 9.14 53.94 o 2 5 4 6904.46 573.48 6835.27 o 2 7 -2 1340.78 106.39 1267.58 o 1 7 -3 2.59 19.30 15.27 o 1 6 4 62.08 9.72 94.38 o 0 8 0 517.06 37.17 526.80 o 4 4 -3 1414.51 114.77 1426.42 o 4 2 3 260.73 26.53 306.52 o 5 1 -1 3928.46 332.73 4164.63 o 5 0 0 6190.03 517.30 6261.76 o 5 0 -2 639.06 47.36 662.01 o 0 8 1 1762.35 145.51 1811.45 o 5 1 0 26.74 21.00 13.68 o 3 5 -4 1949.06 155.53 1805.97 o 2 6 -4 2560.60 214.94 2685.51 o 4 3 -4 7040.57 581.77 6872.03 o 4 5 -1 6374.91 537.11 6588.59 o 2 3 -6 2274.32 186.32 2249.10 o 3 5 3 1702.94 147.49 1988.29 o 1 7 3 33.14 8.93 47.71 o 4 5 0 -1.16 20.36 9.83 o 5 1 -2 3757.03 304.07 3500.55 o 1 5 5 7575.64 610.87 6843.75 o 1 8 0 2216.63 179.54 2114.16 o 3 0 -6 780.56 52.91 569.07 o 2 5 -5 849.20 68.78 941.39 o 1 3 6 64.36 8.87 53.42 o 4 4 2 -28.06 21.05 1.54 o 2 7 2 5230.82 435.46 5240.77 o 5 2 -1 80.02 9.74 54.67 o 1 8 -1 2201.25 184.53 2321.47 o 3 1 -6 393.18 31.92 450.47 o 2 4 5 4302.35 348.60 3992.94 o 3 6 -3 226.18 23.79 229.78 o 1 4 -6 1324.02 101.56 1140.84 o 3 6 2 3226.09 276.98 3559.54 o 4 5 -2 50.48 9.14 47.85 o 3 4 -5 7293.45 596.58 6900.45 o 3 1 5 1840.91 149.48 1815.42 o 0 4 6 2815.09 228.57 2676.53 o 1 8 1 24.58 20.93 61.44 o 5 2 0 974.15 79.79 1089.21 o 3 4 4 1841.27 154.48 1975.94 o 4 1 -5 -8.07 21.11 0.44 o 2 0 6 599.94 44.40 605.92 o 5 2 -2 2440.41 198.78 2374.20 o 2 7 -3 579.62 45.07 665.48 o 4 3 3 2030.98 168.71 2116.89 o 5 1 1 -6.89 21.69 0.92 o 4 5 1 404.31 31.00 431.44 o 0 8 2 393.77 31.54 442.77 o 2 1 6 705.68 53.02 697.54 o 3 2 -6 2716.27 213.58 2352.10 o 5 1 -3 62.38 10.38 59.45 o 3 2 5 2721.88 227.26 2822.65 o 1 8 -2 222.25 18.87 218.28 o 1 1 -7 860.92 64.99 809.84 o 4 2 -5 3955.00 318.87 3643.20 o 3 7 -1 569.41 42.89 644.04 o 3 7 0 90.26 10.62 114.05 o 0 7 4 2307.33 182.65 2056.28 o 0 1 7 2715.77 222.34 2668.96 o 0 6 5 584.87 40.27 528.30 o 5 3 -1 -16.03 22.27 19.73 o 1 6 -5 2260.37 178.33 2000.17 o 5 2 1 632.10 48.99 730.33 o 4 4 -4 16.03 20.57 26.27 o 4 0 4 2324.19 192.25 2386.97 o 2 4 -6 75.84 9.51 62.78 o 2 2 6 1086.93 83.81 988.38 o 1 7 -4 444.62 30.92 432.90 o 1 8 2 -20.79 20.29 13.24 o 4 5 -3 416.72 30.90 433.11 o 5 3 0 1437.40 118.43 1514.08 o 2 6 4 365.89 29.50 390.80 o 4 1 4 8710.18 721.00 8533.24 o 1 4 6 6139.43 493.29 5508.02 o 5 2 -3 5037.02 419.62 5078.59 o 2 8 0 99.33 10.53 101.91 o 5 3 -2 2026.79 164.63 1986.33 o 1 2 -7 796.53 62.13 838.70 o 2 8 -1 1341.03 114.89 1568.02 o 3 7 -2 1337.86 102.87 1169.06 o 3 7 1 1243.04 101.56 1306.11 o 5 0 2 15.41 22.84 16.32 o 0 2 7 3912.51 318.81 3724.18 o 2 7 3 273.90 27.56 316.30 o 3 3 -6 2281.65 181.74 2086.99 o 2 1 -7 104.41 10.29 81.97 o 4 5 2 122.36 12.10 108.89 o 3 3 5 1275.87 100.07 1193.52 o 5 1 2 1056.16 84.53 1102.86 o 4 4 3 34.18 9.57 37.86 o 3 6 -4 2858.89 233.60 2783.24 o 4 2 4 4766.89 397.83 4837.24 o 2 8 1 1679.63 140.75 1816.66 o 4 3 -5 302.58 27.72 286.03 o 4 6 -1 1143.21 89.72 1115.34 o 2 5 5 345.54 26.20 304.72 o 3 6 3 287.81 27.08 323.68 o 1 7 4 3529.58 286.98 3344.17 o 1 5 -6 140.23 13.98 136.10 o 0 8 3 3296.43 268.80 3157.33 o 3 5 -5 59.29 9.78 49.25 o 4 6 0 25.59 20.83 8.77 o 0 5 6 860.48 64.88 831.45 o 5 3 1 28.60 21.52 18.15 o 1 6 5 387.99 27.82 357.28 o 3 5 4 2121.87 176.96 2226.40 o 2 6 -5 45.35 10.00 54.91 o 2 3 6 492.94 33.64 507.29 o 5 0 -4 1.22 22.78 0.35 o 1 8 -3 3006.22 248.18 3006.06 o 2 8 -2 732.71 52.46 650.61 o 1 1 7 2768.13 221.71 2546.51 o 2 7 -4 157.34 16.37 123.42 o 2 2 -7 1630.19 130.76 1574.80 o 5 1 -4 1198.53 89.49 1007.62 o 4 6 -2 1172.45 97.14 1294.56 o 5 3 -3 70.37 10.53 66.45 o 5 2 2 357.46 32.68 438.58 o 5 4 -1 1.92 21.67 0.18 o 1 3 -7 -37.88 21.77 0.17 o 0 3 7 328.57 28.35 319.19 o 5 4 0 19.04 10.07 38.16 o 4 6 1 4163.82 340.62 4001.90 o 3 7 -3 5.65 22.61 73.21 o 3 7 2 18.39 9.65 28.87 o 1 8 3 258.62 29.51 365.39 o 5 4 -2 1029.26 84.01 1154.50 o 1 2 7 55.12 9.68 42.30 o 4 5 -4 1663.26 136.06 1704.03 o 4 3 4 870.67 67.80 906.09 o 4 0 -6 4341.70 358.22 4278.46 o 2 5 -6 476.02 32.58 462.28 o 5 2 -4 690.40 48.61 649.37 o 2 8 2 855.41 67.34 913.84 o 0 9 1 25.65 24.27 87.09 o 3 4 -6 172.34 16.46 193.35 o 4 1 -6 139.75 14.84 186.15 o 1 5 6 923.82 68.34 796.77 o 3 4 5 3337.55 277.03 3372.57 o 1 9 0 1461.59 120.68 1554.12 o 4 4 -5 5267.75 438.82 5308.43 o 2 3 -7 51.26 9.91 40.44 o 5 3 2 251.70 26.13 221.81 o 2 8 -3 13.61 21.00 0.52 o 4 6 -3 2139.01 170.62 1992.72 o 5 4 1 1231.67 101.34 1334.63 o 1 9 -1 283.25 27.10 254.85 o 3 0 6 1207.72 95.22 1178.74 o 2 4 6 15.92 20.40 13.60 o 3 1 -7 596.75 43.43 669.70 o 0 7 5 166.65 14.82 174.75 o 4 5 3 3301.06 274.68 3365.78 o 1 7 -5 1284.19 104.51 1346.44 o 1 9 1 165.29 16.90 152.39 o 3 1 6 167.03 16.03 168.40 o 4 2 -6 340.59 29.72 330.36 o 5 1 3 288.53 27.80 242.41 o 5 4 -3 1461.28 116.30 1429.71 o 1 3 7 239.07 24.90 200.61 o 1 4 -7 3060.25 246.44 2846.12 o 2 7 4 618.74 45.01 647.04 o 0 9 2 2448.14 209.25 2722.48 o 5 3 -4 656.90 46.13 646.16 o 4 6 2 2230.80 184.68 2293.52 o 3 8 0 526.13 33.76 472.36 o 3 8 -1 318.52 28.16 316.64 o 0 8 4 29.68 22.06 40.27 o 0 4 7 1970.60 164.37 2087.20 o 2 6 5 2405.41 191.10 2175.62 o 1 8 -4 799.82 58.96 764.40 o 1 6 -6 -13.12 22.62 23.04 o 3 2 -7 192.58 19.42 219.14 o 3 6 -5 1789.05 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