#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/34/2213480.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_2213480_Fobs loop_ _publ_author_name 'Kosaka, Wataru' 'Hashimoto, Kazuhito' 'Ohkoshi, Shin-ichi' _publ_section_title ; Poly[[diaquahexa-\m-cyanido-dicyanido-di-\m-pyrimidine-dimanganese(II)molybdate(IV)] trihydrate] ; _journal_coeditor_code NC2028 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1220 _journal_page_last m1222 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_data_source_file nc2028Isup2.hkl _[local]_cod_data_source_block I 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 2 0 0 174581.91 45.02 152639.42 o 4 0 0 21782.81 6.55 17703.12 o 6 0 0 151811.54 46.38 159734.79 o 8 0 0 6588.57 13.99 6654.27 o 10 0 0 4081.93 8.82 4037.15 o 12 0 0 967.83 11.56 865.80 o 14 0 0 13881.55 7.08 15428.04 o 16 0 0 32931.36 35.64 34708.09 o 2 1 0 622.50 7.73 400.73 o 3 1 0 144073.38 41.09 131833.49 o 4 1 0 5852.25 6.66 7207.45 o 5 1 0 361958.66 199.94 297224.05 o 6 1 0 1050.41 11.83 1981.30 o 7 1 0 4985.77 4.75 4888.32 o 8 1 0 29946.30 9.61 31624.52 o 9 1 0 12735.12 6.20 13185.99 o 10 1 0 88280.29 25.20 87687.12 o 11 1 0 22991.66 8.47 23120.11 o 12 1 0 1550.00 8.70 1575.15 o 13 1 0 18955.78 9.92 19396.20 o 14 1 0 21547.30 11.29 21229.02 o 16 1 0 47969.76 22.66 49401.41 o 0 2 0 277065.38 94.67 210336.34 o 2 2 0 98344.96 20.61 97970.86 o 3 2 0 10660.56 6.66 7017.61 o 4 2 0 109951.93 29.05 93953.17 o 5 2 0 4613.13 4.84 3372.32 o 6 2 0 429.32 16.89 100.45 o 7 2 0 33719.98 7.84 39145.06 o 8 2 0 21348.13 6.45 23022.42 o 9 2 0 7738.72 7.34 8429.19 o 10 2 0 36351.24 10.96 38406.29 o 11 2 0 80004.12 25.00 81010.64 o 13 2 0 69253.19 22.37 71012.28 o 14 2 0 5006.98 11.76 4967.33 o 15 2 0 5939.78 7.51 6390.25 o 1 3 0 156198.85 42.64 127376.49 o 2 3 0 7226.70 4.37 5506.27 o 3 3 0 1998.09 10.30 4680.72 o 4 3 0 19041.24 6.66 18642.31 o 5 3 0 134872.56 37.58 143483.80 o 6 3 0 61340.43 15.68 62058.81 o 7 3 0 3049.25 6.71 2725.14 o 8 3 0 5353.85 5.66 5574.08 o 9 3 0 2637.85 8.07 2924.51 o 10 3 0 20987.32 9.55 22496.86 o 11 3 0 19773.98 8.64 19975.22 o 12 3 0 10457.11 7.29 10906.16 o 13 3 0 4936.47 6.40 4604.04 o 14 3 0 1267.36 9.00 1511.98 o 15 3 0 6296.42 11.29 5462.60 o 0 4 0 12726.10 3.10 9014.75 o 1 4 0 9248.67 3.17 11709.65 o 2 4 0 85269.84 16.89 68296.53 o 3 4 0 72624.86 14.82 71326.84 o 4 4 0 15976.96 3.35 13451.97 o 5 4 0 9026.90 4.08 10331.82 o 6 4 0 70187.90 16.89 77674.40 o 7 4 0 83272.64 23.33 86532.37 o 8 4 0 65735.83 19.45 66584.57 o 9 4 0 13931.08 7.34 14093.49 o 10 4 0 13016.53 8.41 14080.77 o 11 4 0 10874.32 9.00 10169.03 o 13 4 0 67029.21 22.94 65181.38 o 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o 1 7 0 14556.42 3.72 14542.41 o 2 7 0 60034.80 11.22 65551.36 o 3 7 0 7752.80 4.16 6852.47 o 4 7 0 91185.88 21.07 93838.21 o 5 7 0 38569.03 8.88 40697.76 o 6 7 0 33102.16 5.62 35309.78 o 7 7 0 3472.74 4.16 3648.54 o 8 7 0 22716.52 5.24 21503.22 o 9 7 0 1407.00 5.81 1433.82 o 10 7 0 50355.36 12.60 52008.03 o 11 7 0 38565.10 10.89 39198.10 o 12 7 0 18583.14 9.92 19024.78 o 13 7 0 5898.24 9.49 5293.60 o 15 7 0 690.11 36.72 799.31 o 0 8 0 6676.52 2.96 7987.35 o 1 8 0 37442.25 6.92 36929.27 o 2 8 0 17881.04 4.62 18394.33 o 3 8 0 4708.70 3.24 4611.31 o 4 8 0 52285.40 12.18 51071.13 o 5 8 0 31548.86 5.90 32652.58 o 6 8 0 36710.56 7.62 35815.14 o 7 8 0 10557.56 3.39 9836.70 o 8 8 0 5214.28 3.88 6002.16 o 10 8 0 20309.10 5.43 19718.50 o 11 8 0 887.44 6.86 1215.53 o 12 8 0 2832.37 12.89 2886.95 o 13 8 0 2592.85 11.22 2711.17 o 14 8 0 18536.82 13.54 18119.14 o 1 9 0 495.95 10.43 527.44 o 2 9 0 9216.00 3.35 9343.37 o 3 9 0 1616.84 7.08 1714.23 o 4 9 0 17158.38 4.67 17130.20 o 5 9 0 12557.44 3.42 12807.18 o 6 9 0 39557.23 11.02 41731.41 o 8 9 0 474.37 8.47 554.87 o 9 9 0 81145.22 20.34 80934.38 o 10 9 0 42440.12 10.18 43602.27 o 11 9 0 35664.32 9.00 37176.87 o 12 9 0 16597.17 11.29 16684.20 o 13 9 0 701.72 21.53 773.76 o 0 10 0 1837.84 9.99 1838.45 o 1 10 0 83984.04 21.07 82743.60 o 2 10 0 6696.15 4.54 6424.57 o 3 10 0 15782.90 4.33 16094.14 o 4 10 0 23497.82 5.34 23578.73 o 5 10 0 16710.73 5.11 15401.42 o 7 10 0 85433.44 23.04 86264.55 o 8 10 0 21747.40 5.11 21088.69 o 9 10 0 32511.70 8.76 33294.92 o 12 10 0 12365.44 9.06 14464.95 o 13 10 0 7735.20 10.30 7529.48 o 1 11 0 26091.94 6.81 25818.71 o 2 11 0 122423.01 37.33 119358.08 o 3 11 0 2520.04 4.49 2415.52 o 4 11 0 24282.99 6.55 23504.72 o 5 11 0 3468.03 3.92 3018.00 o 6 11 0 1369.74 6.71 1373.59 o 7 11 0 17126.96 6.45 15454.68 o 8 11 0 680.69 8.01 511.56 o 9 11 0 40917.20 10.89 41240.17 o 10 11 0 932.69 15.37 1079.42 o 0 12 0 2738.43 3.80 2293.30 o 1 12 0 12943.61 5.02 13210.62 o 2 12 0 1842.13 8.01 1908.04 o 3 12 0 543.36 16.00 579.11 o 4 12 0 962.24 7.34 781.23 o 5 12 0 10438.71 3.72 10435.59 o 6 12 0 321.84 15.84 191.95 o 7 12 0 5035.32 4.08 4520.77 o 8 12 0 1921.07 4.49 1854.57 o 9 12 0 6781.52 4.54 7326.24 o 10 12 0 11562.70 8.82 12898.32 o 1 13 0 16396.80 6.10 16677.28 o 2 13 0 75696.52 19.98 73243.32 o 3 13 0 10146.53 4.00 10185.25 o 4 13 0 70851.79 18.75 67333.49 o 5 13 0 4416.93 4.33 4247.55 o 6 13 0 6948.89 4.80 7053.57 o 7 13 0 3941.33 6.00 4258.03 o 8 13 0 6184.25 3.84 6928.10 o 9 13 0 3049.25 7.51 3558.46 o 10 13 0 6874.07 15.05 5981.41 o 0 14 0 6647.14 4.00 7298.74 o 1 14 0 25255.57 7.08 24509.49 o 2 14 0 6012.45 4.62 5784.10 o 3 14 0 1195.08 7.62 802.35 o 4 14 0 4992.84 4.58 5270.23 o 5 14 0 7708.84 4.84 8228.65 o 6 14 0 17843.62 7.24 17953.59 o 7 14 0 2321.31 9.92 2277.92 o 8 14 0 30012.10 15.44 28657.15 o 1 15 0 622.00 9.18 629.16 o 2 15 0 4188.68 4.24 4589.50 o 3 15 0 5499.71 6.50 5127.25 o 4 15 0 9085.90 6.20 9562.23 o 5 15 0 4881.82 9.73 4746.96 o 7 15 0 1316.24 9.42 1403.54 o 1 16 0 49974.60 16.48 50901.70 o 2 16 0 572.17 12.60 456.17 o -15 0 1 22052.25 10.11 20532.02 o -13 0 1 51683.48 16.08 50551.63 o -11 0 1 36603.34 12.18 36334.31 o -9 0 1 214017.26 91.20 220384.12 o -7 0 1 9755.51 5.57 10136.63 o -5 0 1 184900.00 70.90 182468.49 o -3 0 1 531761.81 377.52 411894.52 o 3 0 1 223511.47 121.00 186983.39 o 5 0 1 46850.60 9.55 41153.14 o 7 0 1 12407.73 4.00 14093.49 o 11 0 1 2964.80 9.55 2971.07 o 13 0 1 5129.42 9.55 4088.39 o 15 0 1 10590.47 7.78 10800.08 o -16 1 1 3225.10 13.69 3635.60 o -15 1 1 19124.12 11.36 19187.76 o -14 1 1 31990.90 11.63 33657.75 o -13 1 1 13018.81 10.50 12782.93 o -12 1 1 14311.34 7.78 14633.03 o -9 1 1 59404.31 16.81 64539.85 o -8 1 1 85234.80 25.40 86674.32 o -7 1 1 7296.58 5.62 9488.99 o -6 1 1 197286.99 75.00 184811.19 o -5 1 1 9753.54 5.48 9045.31 o -3 1 1 32768.24 8.41 26486.09 o -2 1 1 25277.82 4.84 20035.86 o 2 1 1 67423.32 12.18 67361.31 o 5 1 1 160881.21 47.61 154277.08 o 6 1 1 1019.52 5.38 902.45 o 7 1 1 225663.00 89.11 212282.69 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10.11 39378.70 o 11 2 1 1258.12 7.95 1209.93 o 12 2 1 13112.54 7.45 14131.70 o 13 2 1 6066.85 7.51 6144.17 o 14 2 1 13773.37 14.44 14265.81 o 15 2 1 7310.25 9.67 7198.35 o 16 2 1 22593.10 17.22 22480.78 o -16 3 1 662.55 42.64 562.47 o -15 3 1 5215.73 10.63 5566.08 o -14 3 1 19549.63 11.02 19388.74 o -13 3 1 4447.56 7.34 4974.88 o -12 3 1 21981.03 12.89 22520.98 o -10 3 1 25609.60 10.50 27038.46 o -9 3 1 24658.42 8.47 27543.14 o -8 3 1 79456.33 21.16 84136.96 o -7 3 1 1790.98 9.36 2344.92 o -6 3 1 284793.00 134.33 266808.72 o -5 3 1 2736.34 6.10 4233.59 o -4 3 1 119688.32 37.09 120583.31 o -3 3 1 63837.08 14.44 58635.91 o -2 3 1 75658.00 16.24 69111.33 o -1 3 1 8313.79 3.42 5927.65 o 0 3 1 337816.69 152.52 250537.07 o 2 3 1 20289.15 3.96 17817.40 o 3 3 1 107485.62 25.81 106835.92 o 4 3 1 10485.76 4.37 10617.05 o 5 3 1 3397.72 6.92 4057.60 o 7 3 1 1060.15 8.82 1221.14 o 9 3 1 2926.81 3.84 2326.79 o 11 3 1 1648.36 8.47 1446.03 o 13 3 1 2891.21 9.30 2702.80 o 14 3 1 13284.87 10.63 14484.29 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