#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211711.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_2211711_Fobs loop_ _publ_author_name 'Sheng, Guo-Ding' 'Shen, Liang' 'Jin, Yin-Zhi' 'Mei, Juan' _publ_section_title ; Bis(\m-cantharidinato)bis[(1,10-phenanthroline)manganese(II)] hexahydrate ; _journal_coeditor_code AT2187 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m241 _journal_page_last m243 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_data_source_file at2187Isup2.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 4 0 0 10180.81 1.90 11779.78 o 6 0 0 14082.57 2.59 12538.25 o 8 0 0 2252.45 1.82 2947.82 o 10 0 0 139532.13 26.94 133245.35 o 12 0 0 73381.39 39.56 69970.35 o 14 0 0 770.06 9.80 729.31 o 16 0 0 18531.38 4.84 19803.92 o 18 0 0 1587.23 5.24 1592.02 o 20 0 0 3528.36 24.50 3866.17 o 22 0 0 1052.35 14.21 1127.97 o 3 1 0 18433.49 1.51 19183.32 o 5 1 0 19265.44 2.46 19403.83 o 7 1 0 84826.56 12.60 77399.24 o 9 1 0 4385.09 2.34 4245.77 o 11 1 0 3652.99 2.31 3300.64 o 13 1 0 40.70 68.56 98.97 o 15 1 0 581.29 6.92 714.15 o 17 1 0 167.70 24.90 96.88 o 19 1 0 1666.27 8.24 1611.79 o 21 1 0 3619.23 6.97 3579.93 o 23 1 0 2244.86 10.63 2226.44 o 2 2 0 182107.03 31.81 187787.83 o 4 2 0 707.56 3.42 208.19 o 6 2 0 3498.72 1.96 3877.15 o 8 2 0 12025.32 1.77 11562.54 o 10 2 0 16355.85 2.19 16035.82 o 12 2 0 26250.48 3.53 26260.96 o 14 2 0 28425.96 4.84 30108.46 o 16 2 0 5823.22 2.82 5307.17 o 18 2 0 151.04 30.91 112.76 o 20 2 0 1836.98 10.50 1616.04 o 22 2 0 -38.94 168.22 5.75 o 1 3 0 18319.62 1.37 16521.93 o 3 3 0 55098.17 6.10 54197.52 o 5 3 0 22224.85 2.76 21834.35 o 7 3 0 7549.87 1.49 6632.59 o 9 3 0 3158.44 2.04 2890.63 o 11 3 0 1980.25 3.65 1846.37 o 13 3 0 1069.94 4.84 935.54 o 15 3 0 6942.22 2.66 7255.67 o 17 3 0 9148.92 3.17 9694.89 o 19 3 0 4226.30 6.71 3798.47 o 21 3 0 5209.95 6.55 5143.96 o 0 4 0 81230.70 9.67 83155.78 o 2 4 0 7167.32 2.02 6876.12 o 4 4 0 131732.70 21.07 124707.14 o 6 4 0 153648.32 28.09 141017.73 o 8 4 0 2561.37 2.13 2157.07 o 10 4 0 1530.37 2.66 1890.59 o 12 4 0 22165.25 4.04 22453.81 o 14 4 0 11772.25 3.17 12784.37 o 16 4 0 190.72 24.70 173.62 o 18 4 0 228.31 26.42 330.74 o 20 4 0 77.97 73.62 12.57 o 22 4 0 63.52 106.71 107.58 o 1 5 0 12060.43 1.69 10967.24 o 3 5 0 297766.66 78.68 306288.47 o 5 5 0 81607.35 10.89 75943.75 o 7 5 0 114589.02 19.27 110146.74 o 9 5 0 3754.01 1.96 3083.42 o 11 5 0 19027.44 2.66 20223.15 o 13 5 0 15931.49 3.17 15029.09 o 15 5 0 14380.81 4.08 13776.18 o 17 5 0 8796.56 4.54 8361.67 o 19 5 0 2785.73 5.76 2373.62 o 21 5 0 1570.54 7.78 1633.10 o 0 6 0 115668.01 18.58 108990.65 o 2 6 0 14590.22 1.82 13772.04 o 4 6 0 52289.97 5.81 49397.42 o 6 6 0 153475.90 29.27 135106.19 o 8 6 0 38149.90 5.15 34874.58 o 10 6 0 9.00 131.79 7.00 o 12 6 0 3301.65 3.20 3632.90 o 14 6 0 129.73 19.54 62.45 o 16 6 0 1301.77 8.41 1307.59 o 18 6 0 2020.50 6.66 1889.05 o 20 6 0 2264.81 5.95 2251.48 o 22 6 0 113.00 69.72 33.88 o 1 7 0 43010.61 5.52 43265.14 o 3 7 0 35645.44 3.84 35013.07 o 5 7 0 76640.39 9.86 69430.15 o 7 7 0 44563.21 5.29 38253.36 o 9 7 0 169.78 7.56 16.46 o 11 7 0 3401.22 1.96 2871.70 o 13 7 0 10479.62 2.76 10699.20 o 15 7 0 25068.39 4.84 25896.35 o 17 7 0 867.89 9.42 1038.58 o 19 7 0 1795.22 5.95 1621.72 o 21 7 0 3622.84 5.48 3398.65 o 0 8 0 1708.17 2.22 2263.21 o 2 8 0 791.86 3.39 845.04 o 4 8 0 18777.22 2.25 20738.11 o 6 8 0 19435.15 2.43 19344.90 o 8 8 0 8630.41 2.37 9364.29 o 10 8 0 13123.99 2.28 13504.25 o 12 8 0 8462.16 2.25 8143.75 o 14 8 0 504.90 8.76 402.95 o 16 8 0 623.00 9.30 537.22 o 18 8 0 3945.10 3.72 4308.07 o 20 8 0 3861.38 4.45 3744.31 o 22 8 0 1461.53 6.40 1420.93 o 1 9 0 38.07 57.91 27.45 o 3 9 0 13721.78 2.56 11956.57 o 5 9 0 11229.64 1.54 10351.75 o 7 9 0 47089.00 5.62 45216.57 o 9 9 0 6781.52 1.66 6635.46 o 11 9 0 1640.25 2.72 1957.12 o 13 9 0 168.22 23.33 164.90 o 15 9 0 5038.16 2.99 4871.87 o 17 9 0 790.73 7.90 872.96 o 19 9 0 1214.52 6.20 974.79 o 21 9 0 266.67 23.14 315.52 o 0 10 0 47663.62 5.38 52551.19 o 2 10 0 15710.12 1.99 16359.08 o 4 10 0 74381.65 10.05 75187.33 o 6 10 0 22449.03 2.96 24745.61 o 8 10 0 29549.61 4.41 29967.83 o 10 10 0 8998.42 3.53 8909.08 o 12 10 0 13243.41 3.42 13772.04 o 14 10 0 989.73 3.96 1167.41 o 16 10 0 1948.34 5.24 1544.52 o 18 10 0 4420.92 4.04 4170.26 o 20 10 0 1573.71 6.71 1418.27 o 1 11 0 42020.90 5.24 38717.06 o 3 11 0 52157.42 6.40 47379.83 o 5 11 0 972.82 2.92 1083.39 o 7 11 0 286.62 7.18 330.74 o 9 11 0 17961.36 3.28 17750.16 o 11 11 0 520.30 5.34 489.28 o 13 11 0 1260.96 3.92 1365.62 o 15 11 0 4270.62 4.20 5133.85 o 17 11 0 467.42 11.97 588.26 o 19 11 0 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2174.36 2.86 1996.34 o 3 15 0 -19.62 94.48 3.37 o 5 15 0 661.52 4.24 613.33 o 7 15 0 520.30 4.37 464.63 o 9 15 0 5477.48 1.90 5470.32 o 11 15 0 8235.56 2.62 8150.12 o 13 15 0 1207.56 5.66 1279.67 o 15 15 0 1043.94 11.36 683.38 o 17 15 0 67.24 45.02 96.53 o 19 15 0 1731.39 6.10 1248.32 o 0 16 0 8943.48 3.20 8628.29 o 2 16 0 2028.60 3.24 2318.93 o 4 16 0 397.60 8.94 316.14 o 6 16 0 658.95 6.25 591.69 o 8 16 0 3515.30 2.13 3637.15 o 10 16 0 3795.79 2.56 4036.92 o 12 16 0 62.88 28.84 80.30 o 14 16 0 398.80 10.18 477.65 o 16 16 0 -119.46 37.82 5.75 o 18 16 0 628.50 9.80 431.04 o 1 17 0 428.49 6.97 390.30 o 3 17 0 83.91 22.75 35.13 o 5 17 0 476.55 8.82 427.38 o 7 17 0 2091.23 3.72 1690.63 o 9 17 0 9.73 140.66 12.95 o 11 17 0 2252.45 5.11 1997.91 o 13 17 0 3999.30 3.92 3842.08 o 15 17 0 1837.84 4.80 1798.18 o 17 17 0 392.04 12.04 381.29 o 0 18 0 33127.64 5.66 34140.61 o 2 18 0 6573.97 2.62 6563.81 o 4 18 0 6176.39 3.57 6133.79 o 6 18 0 7327.36 2.37 6690.17 o 8 18 0 4784.49 3.57 4808.05 o 10 18 0 6493.14 2.34 7409.74 o 12 18 0 2606.10 3.96 2620.34 o 14 18 0 104.86 26.94 90.73 o 16 18 0 674.96 9.55 809.53 o 1 19 0 12.82 237.78 44.46 o 3 19 0 1932.48 3.28 2108.20 o 5 19 0 1673.63 5.20 1740.31 o 7 19 0 5307.12 2.92 5090.97 o 9 19 0 1400.26 5.48 1186.77 o 11 19 0 -11.90 282.91 61.61 o 13 19 0 882.09 7.90 1056.85 o 15 19 0 43.43 142.09 34.71 o 0 20 0 12307.68 4.04 12732.56 o 2 20 0 5996.95 2.66 6089.67 o 4 20 0 13890.98 5.48 14319.73 o 6 20 0 9508.20 2.82 9106.63 o 8 20 0 3122.57 4.67 2924.88 o 10 20 0 2280.06 3.50 2491.93 o 12 20 0 4126.78 4.24 3866.17 o 14 20 0 4633.52 3.03 4301.12 o 1 21 0 1927.21 3.80 1840.31 o 3 21 0 490.18 23.62 366.29 o 5 21 0 291.38 14.82 236.59 o 7 21 0 39.69 68.23 5.75 o 9 21 0 75.00 39.82 28.94 o 11 21 0 55.06 48.86 53.07 o 13 21 0 127.92 21.62 30.48 o 0 22 0 3511.75 38.32 3556.75 o 2 22 0 2633.74 4.88 2373.62 o 4 22 0 557.43 12.67 460.08 o 6 22 0 199.66 20.34 143.45 o 8 22 0 1760.64 5.81 1426.25 o 10 22 0 1626.51 5.20 1604.71 o 12 22 0 1249.62 5.20 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212.87 545129.12 o 6 4 1 24926.09 3.24 24518.60 o 8 4 1 234.40 11.42 21.03 o 10 4 1 20646.82 4.20 18664.06 o 12 4 1 870.25 5.52 698.21 o 14 4 1 1334.44 6.40 1179.49 o 16 4 1 726.84 21.72 619.47 o 18 4 1 778.41 8.41 517.78 o 20 4 1 46.10 101.00 82.52 o 22 4 1 -42.12 126.11 4.86 o -21 5 1 165.12 34.81 106.85 o -19 5 1 1120.24 7.95 1178.28 o -17 5 1 2011.52 4.67 1849.40 o -15 5 1 916.27 5.81 831.76 o -13 5 1 3221.70 3.24 3546.24 o -11 5 1 3147.21 2.79 3085.38 o -9 5 1 1887.03 2.62 1924.49 o -7 5 1 89191.82 13.84 83074.41 o -5 5 1 2029.50 2.56 1878.34 o -3 5 1 32815.32 4.08 30464.55 o -1 5 1 683.82 2.69 529.08 o 1 5 1 46500.61 5.11 44670.60 o 3 5 1 79230.99 9.61 75749.44 o 5 5 1 3950.12 2.56 3359.68 o 7 5 1 7437.34 1.99 7023.17 o 9 5 1 99.00 28.52 250.35 o 11 5 1 11891.90 4.80 11592.90 o 13 5 1 2535.12 3.35 2789.12 o 15 5 1 48.44 79.39 5.67 o 17 5 1 208.80 32.95 345.00 o 19 5 1 27.77 165.64 75.62 o 21 5 1 30.14 141.85 84.13 o -22 6 1 1723.08 11.63 1496.38 o -20 6 1 4478.29 3.84 4363.82 o 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