#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219901.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_2219901_Fobs loop_ _publ_author_name 'Meng, Shuang-Ming' 'Xie, Hai' 'Fan, Yue-Qin' 'Guo, Yong' _publ_section_title ; Bis(acetylacetonato-\k^2^O,O')(methanol-\kO)(thiocyanato-\kN)manganese(III) ; _journal_coeditor_code IS2333 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1363 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.673 _cell_angle_gamma 90.000 _cell_length_a 7.4795 _cell_length_b 12.4195 _cell_length_c 17.5859 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file is2333Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 221.04 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3847.38 3616.85 132.32 o 4 0 0 5489.26 6263.27 242.89 o 6 0 0 40.86 -25.45 58.62 o 8 0 0 80.15 10.71 96.31 o 1 1 0 390.40 408.11 23.82 o 2 1 0 91.20 101.68 32.24 o 3 1 0 2.40 14.52 20.31 o 4 1 0 712.77 721.79 46.63 o 5 1 0 26.84 17.01 25.26 o 6 1 0 587.92 604.94 80.62 o 7 1 0 92.69 62.71 54.43 o 8 1 0 23.34 152.26 58.69 o 1 2 0 299.74 282.38 21.66 o 2 2 0 31.99 18.79 16.43 o 3 2 0 548.18 542.94 64.71 o 4 2 0 350.00 348.70 40.72 o 5 2 0 981.43 1042.64 68.31 o 6 2 0 235.82 204.95 48.49 o 7 2 0 29.55 -22.34 91.13 o 8 2 0 49.46 -40.14 62.68 o 1 3 0 11411.48 11347.93 117.86 o 2 3 0 21.12 12.83 15.47 o 3 3 0 2025.07 2198.04 97.20 o 4 3 0 327.21 258.02 35.89 o 5 3 0 282.69 255.15 43.57 o 6 3 0 103.98 226.59 63.62 o 7 3 0 157.14 165.74 56.50 o 8 3 0 2.53 116.90 75.56 o 0 4 0 3406.40 3276.39 94.69 o 1 4 0 206.30 214.40 20.34 o 2 4 0 288.61 270.41 43.64 o 3 4 0 220.95 271.91 29.55 o 4 4 0 938.42 1028.06 53.77 o 5 4 0 3331.57 3541.02 215.93 o 6 4 0 382.96 441.10 105.77 o 7 4 0 19.54 50.10 67.02 o 8 4 0 81.51 54.54 66.46 o 1 5 0 9215.20 9529.42 110.08 o 2 5 0 91.38 132.22 31.49 o 3 5 0 48.84 21.81 22.79 o 4 5 0 3.92 8.06 26.38 o 5 5 0 190.67 266.52 59.55 o 6 5 0 989.52 1016.01 147.09 o 7 5 0 23.48 45.52 64.85 o 8 5 0 45.17 -9.88 74.63 o 0 6 0 20657.85 19766.84 402.94 o 1 6 0 1152.92 1258.47 45.78 o 2 6 0 111.65 74.19 23.05 o 3 6 0 1.39 -22.74 20.47 o 4 6 0 695.87 679.70 66.68 o 5 6 0 13.85 65.43 44.82 o 6 6 0 0.83 28.99 61.37 o 7 6 0 1.55 -2.69 70.77 o 8 6 0 51.61 76.68 83.41 o 1 7 0 378.64 405.58 33.15 o 2 7 0 383.73 370.24 35.85 o 3 7 0 654.82 726.22 66.09 o 4 7 0 178.73 166.96 81.32 o 5 7 0 18.02 -78.23 52.16 o 6 7 0 106.13 26.05 68.29 o 7 7 0 29.73 83.38 132.13 o 0 8 0 1247.83 1260.97 91.35 o 1 8 0 437.54 446.43 37.35 o 2 8 0 10.78 45.50 27.11 o 3 8 0 791.72 811.95 76.12 o 4 8 0 111.23 162.55 112.71 o 5 8 0 190.56 204.59 79.91 o 6 8 0 0.66 1.03 72.24 o 7 8 0 74.19 113.05 90.05 o 1 9 0 1795.80 1934.02 66.94 o 2 9 0 44.79 57.48 36.80 o 3 9 0 1397.17 1520.52 99.77 o 4 9 0 267.28 391.42 89.35 o 5 9 0 30.88 -12.07 67.35 o 6 9 0 32.95 83.72 83.11 o 0 10 0 431.08 392.03 60.62 o 1 10 0 180.57 95.71 37.77 o 2 10 0 163.34 160.35 45.15 o 3 10 0 0.92 100.31 65.29 o 4 10 0 490.79 683.44 112.35 o 5 10 0 245.27 173.65 80.59 o 6 10 0 107.78 91.45 85.92 o 1 11 0 826.99 821.12 64.59 o 2 11 0 290.10 294.20 63.47 o 3 11 0 27.59 126.67 74.13 o 4 11 0 2.86 44.39 74.79 o 5 11 0 120.47 163.70 91.00 o 0 12 0 185.54 302.97 80.65 o 1 12 0 85.76 90.83 55.47 o 2 12 0 14.36 -18.70 51.54 o 3 12 0 2.62 -36.15 71.53 o 4 12 0 113.63 161.88 91.64 o 5 12 0 3.93 -17.90 85.48 o 1 13 0 286.58 120.79 84.31 o 2 13 0 306.12 223.02 110.62 o 3 13 0 385.05 246.30 101.85 o 4 13 0 0.01 28.57 87.32 o 1 14 0 152.90 116.80 86.85 o 2 14 0 54.03 10.56 125.89 o -7 0 1 298.27 329.17 92.76 o -5 0 1 0.57 54.59 58.05 o -3 0 1 122.47 101.64 45.76 o -1 0 1 1033.79 1038.41 54.25 o 1 0 1 28012.39 28251.13 491.26 o 3 0 1 725.04 681.15 72.79 o 5 0 1 4066.08 4042.23 196.42 o 7 0 1 30.47 102.91 65.14 o -8 1 1 4.12 -59.91 48.62 o -7 1 1 5.86 35.88 39.60 o -6 1 1 81.42 75.23 35.43 o -5 1 1 430.38 466.18 81.26 o -4 1 1 1589.06 1699.79 91.70 o -3 1 1 3709.74 3414.38 162.91 o -2 1 1 236.90 204.92 49.26 o 0 1 1 2094.40 2173.51 77.90 o 1 1 1 1.14 -2.55 10.91 o 2 1 1 447.17 486.16 73.39 o 3 1 1 38.98 -13.79 16.21 o 4 1 1 0.74 8.64 22.41 o 5 1 1 269.43 257.51 60.14 o 6 1 1 200.27 202.85 44.95 o 7 1 1 179.72 308.51 94.13 o 8 1 1 74.69 74.41 103.32 o -8 2 1 313.60 323.41 87.36 o -7 2 1 146.75 106.49 46.20 o -6 2 1 43.73 99.98 41.31 o -5 2 1 0.69 46.22 26.06 o -4 2 1 2519.25 2403.11 83.43 o -3 2 1 15.85 10.48 26.01 o -2 2 1 1499.49 1447.15 42.92 o -1 2 1 1654.25 1608.34 40.37 o 0 2 1 8459.51 8690.75 134.51 o 1 2 1 254.19 255.36 23.84 o 2 2 1 304.86 309.23 26.66 o 3 2 1 383.63 424.88 36.55 o 4 2 1 1450.61 1502.11 68.25 o 5 2 1 765.11 817.19 64.55 o 6 2 1 247.01 268.48 67.37 o 7 2 1 1.44 45.42 60.12 o 8 2 1 1.95 -86.44 69.16 o -8 3 1 10.10 -24.12 62.60 o -7 3 1 2.92 8.05 57.42 o -6 3 1 509.89 401.79 61.20 o -5 3 1 0.01 -1.88 31.25 o -4 3 1 451.05 421.93 47.07 o -3 3 1 74.11 49.43 19.59 o -2 3 1 224.97 260.57 25.62 o -1 3 1 663.56 639.20 38.81 o 0 3 1 341.78 428.43 24.36 o 1 3 1 6240.52 6047.27 84.42 o 2 3 1 32.32 20.47 16.57 o 3 3 1 0.42 15.45 19.09 o 4 3 1 765.54 813.01 53.70 o 5 3 1 219.67 257.27 44.90 o 6 3 1 543.57 718.79 92.20 o 7 3 1 9.40 41.38 65.26 o 8 3 1 446.54 331.43 133.67 o -8 4 1 242.28 197.18 137.24 o -7 4 1 245.97 264.54 130.74 o -6 4 1 4.88 22.25 44.13 o -5 4 1 551.70 499.43 50.33 o -4 4 1 2174.44 2074.26 69.70 o -3 4 1 237.59 244.43 41.48 o -2 4 1 587.81 556.08 30.83 o -1 4 1 229.10 265.09 21.30 o 0 4 1 5562.81 5620.30 80.32 o 1 4 1 1010.21 979.08 35.05 o 2 4 1 1275.90 1353.20 44.37 o 3 4 1 658.86 701.41 43.06 o 4 4 1 153.34 203.90 33.21 o 5 4 1 1918.60 1930.52 120.45 o 6 4 1 1292.53 1335.16 116.39 o 7 4 1 17.94 24.02 50.53 o 8 4 1 2.17 9.72 73.41 o -8 5 1 28.75 -44.46 64.55 o -7 5 1 57.18 116.13 73.64 o -6 5 1 133.51 177.31 178.46 o -5 5 1 2318.19 2106.44 126.50 o -4 5 1 398.62 471.26 69.43 o -3 5 1 1150.82 1241.90 53.23 o -2 5 1 984.87 953.29 41.06 o -1 5 1 15703.85 14928.20 146.84 o 0 5 1 11.26 31.70 18.13 o 1 5 1 823.47 847.60 36.67 o 2 5 1 5203.60 5545.11 97.68 o 3 5 1 1472.67 1483.75 61.63 o 4 5 1 317.31 415.14 76.83 o 5 5 1 453.46 439.64 61.30 o 6 5 1 536.68 564.64 73.14 o 7 5 1 69.28 26.03 70.75 o 8 5 1 53.84 91.19 80.19 o -8 6 1 7.70 22.04 88.92 o -7 6 1 140.94 157.79 85.82 o -6 6 1 548.52 486.29 96.17 o -5 6 1 5.95 100.78 64.40 o -4 6 1 14.51 35.02 33.11 o -3 6 1 788.81 779.01 47.93 o -2 6 1 2403.27 2633.23 96.49 o -1 6 1 93.24 84.12 19.94 o 0 6 1 40.05 10.84 18.02 o 1 6 1 2741.96 2400.89 67.81 o 2 6 1 2895.43 3039.77 94.19 o 3 6 1 256.25 249.74 69.31 o 4 6 1 61.65 84.99 39.93 o 5 6 1 641.27 686.99 74.38 o 6 6 1 57.60 -86.25 88.51 o 7 6 1 0.91 -34.18 68.25 o -7 7 1 46.89 138.18 91.37 o -6 7 1 26.19 12.48 68.45 o -5 7 1 3.40 -55.50 49.89 o -4 7 1 607.45 778.57 102.98 o -3 7 1 738.92 715.28 56.30 o -2 7 1 324.63 342.54 35.33 o -1 7 1 4116.75 3785.50 74.69 o 0 7 1 363.15 347.35 31.53 o 1 7 1 0.71 -25.76 17.18 o 2 7 1 176.82 212.15 38.53 o 3 7 1 749.43 896.11 73.94 o 4 7 1 13.51 -26.67 34.72 o 5 7 1 35.47 61.58 45.91 o 6 7 1 14.85 68.35 69.57 o 7 7 1 42.61 113.93 81.68 o -7 8 1 0.14 -42.40 116.57 o -6 8 1 4.99 -48.19 65.47 o -5 8 1 6.91 -17.42 58.93 o -4 8 1 1895.67 1999.30 315.97 o -3 8 1 42.50 108.98 44.55 o -2 8 1 930.12 1017.34 85.58 o -1 8 1 16.44 15.81 22.47 o 0 8 1 4035.27 4071.61 83.93 o 1 8 1 68.79 29.97 23.81 o 2 8 1 1983.65 2122.71 138.08 o 3 8 1 496.80 608.69 68.24 o 4 8 1 339.09 268.85 75.52 o 5 8 1 51.12 44.72 59.39 o 6 8 1 113.30 37.97 76.77 o 7 8 1 20.32 -81.39 77.64 o -7 9 1 6.82 -33.89 81.32 o -6 9 1 579.08 437.18 111.71 o -5 9 1 2.80 23.70 65.95 o -4 9 1 145.53 37.89 59.56 o -3 9 1 17.97 -37.33 55.91 o -2 9 1 551.44 558.35 56.30 o -1 9 1 156.73 193.45 33.40 o 0 9 1 840.15 869.36 50.06 o 1 9 1 963.98 1003.75 57.00 o 2 9 1 639.47 659.70 93.89 o 3 9 1 83.92 121.44 60.85 o 4 9 1 489.04 504.50 98.95 o 5 9 1 48.40 -6.47 95.81 o 6 9 1 189.14 169.20 87.14 o -6 10 1 33.13 41.69 85.15 o -5 10 1 75.83 125.79 84.72 o -4 10 1 460.03 433.71 97.12 o -3 10 1 291.30 318.38 86.55 o -2 10 1 217.26 119.30 55.11 o -1 10 1 302.51 366.09 42.38 o 0 10 1 173.75 173.44 36.52 o 1 10 1 23.25 -34.74 29.34 o 2 10 1 331.81 581.98 76.55 o 3 10 1 318.37 194.33 74.51 o 4 10 1 8.23 -8.87 61.80 o 5 10 1 304.68 426.84 104.88 o 6 10 1 141.09 139.43 106.78 o -5 11 1 217.64 127.24 114.92 o -4 11 1 37.56 -41.12 70.75 o -3 11 1 110.14 32.92 85.15 o -2 11 1 9.92 -54.86 57.79 o -1 11 1 235.14 218.92 61.24 o 0 11 1 15.56 13.78 33.70 o 1 11 1 85.45 96.35 43.77 o 2 11 1 404.53 434.42 73.27 o 3 11 1 901.74 890.15 123.93 o 4 11 1 66.32 -44.72 68.24 o 5 11 1 50.45 -71.76 69.61 o -5 12 1 2.78 -93.35 75.46 o -4 12 1 52.75 54.16 84.46 o -3 12 1 401.88 319.15 201.53 o -2 12 1 6.03 78.80 57.90 o -1 12 1 7.19 -10.37 49.82 o 0 12 1 0.72 -41.53 42.55 o 1 12 1 214.84 325.37 62.05 o 2 12 1 320.78 282.83 87.21 o 3 12 1 12.43 67.47 74.98 o 4 12 1 18.83 -40.96 72.80 o 5 12 1 82.91 145.10 88.20 o -4 13 1 20.08 62.90 92.60 o -3 13 1 8.55 -44.23 69.54 o -2 13 1 192.36 276.22 76.25 o -1 13 1 617.25 770.39 204.05 o 0 13 1 35.30 41.42 73.62 o 1 13 1 0.02 29.08 60.32 o 2 13 1 367.88 472.98 134.99 o 3 13 1 278.80 184.89 124.45 o 4 13 1 43.70 12.80 84.51 o -2 14 1 96.20 36.61 85.01 o -1 14 1 2.49 -49.98 86.52 o 2 14 1 507.32 675.06 257.20 o -8 0 2 74.16 190.19 65.10 o -6 0 2 178.66 149.94 91.13 o -4 0 2 5833.46 6150.88 249.42 o -2 0 2 46360.48 44377.50 563.10 o 0 0 2 1351.24 1469.79 55.26 o 2 0 2 886.05 1013.54 56.25 o 4 0 2 45.52 3.00 30.43 o 6 0 2 159.35 167.63 57.85 o 8 0 2 2.26 95.30 107.84 o -8 1 2 251.43 190.89 77.70 o -7 1 2 86.04 65.73 34.71 o -6 1 2 28.72 26.85 53.06 o -5 1 2 249.40 275.54 57.54 o -4 1 2 1965.60 2035.15 116.26 o -3 1 2 6119.06 6671.78 133.07 o -2 1 2 919.16 914.42 44.31 o -1 1 2 4917.75 4924.67 99.96 o 0 1 2 16778.37 16564.26 218.03 o 1 1 2 4596.70 4558.68 71.12 o 2 1 2 11.77 17.11 17.86 o 3 1 2 1413.53 1565.50 59.98 o 4 1 2 3710.71 3851.86 106.31 o 5 1 2 746.23 747.54 62.55 o 6 1 2 8.37 31.48 38.45 o 7 1 2 6.78 -6.05 46.51 o 8 1 2 218.53 131.96 83.85 o -8 2 2 54.90 13.35 82.34 o -7 2 2 361.66 393.36 65.85 o -6 2 2 1.69 -3.88 26.66 o -5 2 2 56.26 41.74 22.88 o -4 2 2 104.83 54.76 26.85 o -3 2 2 366.01 362.65 35.92 o -2 2 2 1170.45 1223.02 54.47 o -1 2 2 69.67 60.80 18.04 o 0 2 2 618.90 596.90 24.86 o 1 2 2 2586.15 2688.80 83.78 o 2 2 2 405.18 411.36 42.03 o 3 2 2 183.99 186.72 27.20 o 4 2 2 2319.26 2270.90 80.03 o 5 2 2 1751.13 1816.31 83.61 o 6 2 2 31.49 49.90 49.97 o 7 2 2 195.26 233.36 80.05 o 8 2 2 18.68 114.74 77.96 o -8 3 2 13.81 -57.85 67.61 o -7 3 2 0.30 -36.57 49.22 o -6 3 2 160.80 127.73 37.55 o -5 3 2 3181.17 3046.30 85.31 o -4 3 2 3.50 12.41 21.68 o -3 3 2 813.67 826.09 41.28 o -2 3 2 478.96 494.92 34.58 o -1 3 2 24312.55 22697.19 231.97 o 0 3 2 9.65 -21.65 14.43 o 1 3 2 3698.96 3347.10 99.10 o 2 3 2 1654.99 1730.76 45.61 o 3 3 2 15.95 -1.23 18.67 o 4 3 2 62.28 53.06 25.83 o 5 3 2 1511.64 1556.67 165.98 o 6 3 2 20.93 52.84 53.07 o 7 3 2 17.44 -18.45 64.04 o 8 3 2 0.20 84.87 82.60 o -8 4 2 59.22 167.54 83.78 o -7 4 2 416.77 458.83 91.71 o -6 4 2 175.30 159.44 69.78 o -5 4 2 291.01 261.11 48.86 o -4 4 2 1274.07 1267.30 86.36 o -3 4 2 319.49 282.96 30.57 o -2 4 2 894.94 893.83 47.11 o -1 4 2 154.79 193.37 29.04 o 0 4 2 35.32 26.37 15.09 o 1 4 2 3029.83 2856.27 59.43 o 2 4 2 1578.12 1612.80 46.84 o 3 4 2 435.25 423.77 32.87 o 4 4 2 52.62 79.46 38.55 o 5 4 2 1802.89 2436.70 238.88 o 6 4 2 619.11 558.80 101.55 o 7 4 2 292.75 415.91 95.16 o 8 4 2 1.15 -12.83 75.55 o -8 5 2 182.26 194.04 90.60 o -7 5 2 17.54 16.27 78.21 o -6 5 2 207.24 198.67 237.78 o -5 5 2 626.87 526.36 89.88 o -4 5 2 871.90 882.51 53.04 o -3 5 2 2005.19 1972.89 59.82 o -2 5 2 607.19 631.00 37.63 o -1 5 2 671.20 657.84 32.68 o 0 5 2 1710.31 1930.93 53.07 o 1 5 2 179.88 212.38 25.95 o 2 5 2 19.05 42.12 17.29 o 3 5 2 640.28 707.84 72.14 o 4 5 2 2159.28 2116.71 117.83 o 5 5 2 324.32 346.25 119.74 o 6 5 2 217.98 316.73 75.46 o 7 5 2 39.39 27.37 55.36 o 8 5 2 229.41 192.44 86.43 o -8 6 2 49.12 69.41 81.69 o -7 6 2 0.66 -56.97 64.74 o -6 6 2 81.92 -7.04 62.08 o -5 6 2 290.69 214.68 78.75 o -4 6 2 535.33 498.89 57.53 o -3 6 2 24.53 9.70 29.46 o -2 6 2 9926.70 9809.48 135.57 o -1 6 2 1539.36 1629.70 52.06 o 0 6 2 189.68 241.77 25.46 o 1 6 2 14.29 33.27 21.35 o 2 6 2 2231.52 2102.86 60.99 o 3 6 2 6.16 -24.76 33.12 o 4 6 2 31.48 66.89 46.29 o 5 6 2 232.59 229.80 54.95 o 6 6 2 67.83 75.61 48.27 o 7 6 2 4.92 59.63 72.49 o -7 7 2 53.22 72.25 80.12 o -6 7 2 1.67 130.90 78.40 o -5 7 2 73.80 167.29 74.98 o -4 7 2 81.68 113.81 59.27 o -3 7 2 507.78 524.59 45.00 o -2 7 2 311.59 366.20 44.00 o -1 7 2 1926.89 1850.00 65.13 o 0 7 2 469.53 423.27 35.23 o 1 7 2 1259.66 1229.96 47.59 o 2 7 2 218.73 198.87 44.59 o 3 7 2 490.50 472.25 69.40 o 4 7 2 753.61 769.88 78.33 o 5 7 2 25.98 22.47 56.64 o 6 7 2 114.41 -10.22 62.11 o 7 7 2 8.11 23.24 75.52 o -7 8 2 213.20 170.83 94.28 o -6 8 2 11.75 126.62 121.42 o -5 8 2 8.33 33.22 60.21 o -4 8 2 59.83 184.87 70.91 o -3 8 2 655.90 752.92 80.22 o -2 8 2 383.81 403.61 40.53 o -1 8 2 29.84 29.53 22.56 o 0 8 2 845.98 850.14 49.41 o 1 8 2 1264.83 1339.54 54.12 o 2 8 2 273.14 265.36 66.56 o 3 8 2 117.73 141.75 48.90 o 4 8 2 222.51 308.70 59.86 o 5 8 2 367.82 477.80 98.97 o 6 8 2 7.92 -33.24 70.66 o 7 8 2 289.14 203.44 124.59 o -7 9 2 0.05 -85.76 73.69 o -6 9 2 5.02 -99.88 69.89 o -5 9 2 741.14 885.07 128.39 o -4 9 2 59.60 -26.51 58.12 o -3 9 2 154.38 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