#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230255.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_2230255_Fobs loop_ _publ_author_name 'Lee, See Mun' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^O,N,N',O'}(formato-\kO)manganese(III) dihydrate ; _journal_coeditor_code BT5546 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m746 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.859 _cell_angle_gamma 90.000 _cell_length_a 11.5670 _cell_length_b 19.9312 _cell_length_c 8.7701 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file bt5546Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.57 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1063.80 2460.24 103.02 o 3 0 0 366.50 73.61 8.03 o 4 0 0 10.11 1.74 8.77 o 5 0 0 12320.61 10846.95 252.84 o 6 0 0 292.88 470.49 20.24 o 7 0 0 307.53 511.72 22.28 o 8 0 0 133.36 83.05 13.13 o 9 0 0 284.51 446.05 58.51 o 10 0 0 4187.53 4114.99 149.99 o 11 0 0 6025.36 5339.63 190.00 o 12 0 0 1411.95 1630.78 77.95 o 13 0 0 5.13 -4.14 27.57 o 14 0 0 1.56 9.99 29.63 o 1 1 0 1067.10 835.35 33.24 o 2 1 0 2810.19 2512.98 70.96 o 3 1 0 1713.88 1747.42 61.33 o 4 1 0 175.79 259.31 10.44 o 5 1 0 441.38 452.30 13.77 o 6 1 0 1359.61 1404.39 27.98 o 7 1 0 706.79 480.83 15.23 o 8 1 0 620.08 585.72 18.12 o 9 1 0 1974.01 1873.57 38.17 o 10 1 0 119.67 120.56 17.16 o 11 1 0 303.91 282.24 66.92 o 12 1 0 17.90 74.81 21.21 o 13 1 0 2.90 31.22 20.67 o 14 1 0 15.83 11.35 21.54 o 2 2 0 37.95 2.28 4.96 o 3 2 0 728.79 1151.80 50.62 o 4 2 0 39.62 148.11 7.34 o 5 2 0 219.79 300.20 11.29 o 6 2 0 1526.17 1990.16 39.35 o 7 2 0 470.07 463.63 15.76 o 8 2 0 382.63 367.39 20.43 o 9 2 0 198.57 228.15 25.80 o 10 2 0 1.81 7.33 12.84 o 11 2 0 1154.65 1139.62 43.70 o 12 2 0 5.81 -8.14 19.11 o 13 2 0 493.52 457.95 34.14 o 14 2 0 29.86 95.96 24.67 o 1 3 0 207.58 153.72 7.22 o 2 3 0 5947.60 6769.01 156.77 o 3 3 0 793.66 1034.72 47.58 o 4 3 0 194.00 143.50 10.39 o 5 3 0 606.51 458.03 18.26 o 6 3 0 377.30 283.61 11.40 o 7 3 0 1832.26 1805.93 37.24 o 8 3 0 4659.59 4257.27 79.71 o 9 3 0 3091.77 2976.83 64.89 o 10 3 0 644.81 750.25 27.43 o 11 3 0 227.61 242.13 18.44 o 12 3 0 18.82 65.80 21.91 o 13 3 0 517.73 722.17 48.01 o 14 3 0 151.39 239.94 35.34 o 0 4 0 5340.37 8032.47 396.42 o 1 4 0 8768.68 12092.31 428.97 o 2 4 0 6173.90 7830.68 160.81 o 3 4 0 331.17 410.73 17.77 o 4 4 0 11.90 34.73 8.03 o 5 4 0 2876.73 2373.55 61.71 o 6 4 0 2072.72 1849.80 45.38 o 7 4 0 174.30 178.44 14.55 o 8 4 0 5.24 -11.78 11.93 o 9 4 0 979.03 1028.19 47.63 o 10 4 0 1273.86 1246.00 35.65 o 11 4 0 1308.13 1381.03 42.94 o 12 4 0 163.30 164.03 28.99 o 13 4 0 20.04 52.10 25.53 o 14 4 0 3.04 -3.44 26.79 o 1 5 0 2359.69 3246.76 67.52 o 2 5 0 6669.73 7816.74 142.02 o 3 5 0 1374.00 1486.82 33.43 o 4 5 0 26.86 40.45 6.56 o 5 5 0 891.54 856.68 29.72 o 6 5 0 34.09 19.49 11.84 o 7 5 0 83.63 132.56 15.83 o 8 5 0 8.23 -20.47 13.65 o 9 5 0 39.29 39.71 16.84 o 10 5 0 257.61 264.47 20.87 o 11 5 0 961.07 1033.35 36.72 o 12 5 0 328.64 301.26 33.56 o 13 5 0 6.49 -16.72 24.77 o 14 5 0 74.85 111.39 30.73 o 0 6 0 545.17 606.96 36.46 o 1 6 0 2739.45 2912.65 67.99 o 2 6 0 7235.45 10298.75 250.66 o 3 6 0 3507.01 3364.91 69.08 o 4 6 0 982.96 600.25 20.69 o 5 6 0 978.66 832.44 22.97 o 6 6 0 4916.00 4635.60 99.33 o 7 6 0 292.52 263.14 19.76 o 8 6 0 104.99 94.04 17.16 o 9 6 0 221.42 231.61 22.45 o 10 6 0 562.02 547.63 30.73 o 11 6 0 1445.67 1452.42 44.81 o 12 6 0 461.58 510.10 28.84 o 13 6 0 178.23 273.36 34.79 o 14 6 0 38.52 77.32 30.31 o 1 7 0 2432.87 2867.46 84.89 o 2 7 0 4886.32 6002.26 198.89 o 3 7 0 8077.71 8346.28 152.99 o 4 7 0 3770.15 3407.75 65.83 o 5 7 0 99.64 134.79 10.11 o 6 7 0 20.23 16.96 9.83 o 7 7 0 3192.96 2980.35 68.12 o 8 7 0 1564.36 1455.36 39.88 o 9 7 0 615.08 610.78 26.12 o 10 7 0 180.39 185.75 21.73 o 11 7 0 0.06 12.66 18.63 o 12 7 0 2.35 5.40 19.94 o 13 7 0 615.02 727.95 49.05 o 14 7 0 627.66 702.22 50.85 o 0 8 0 98.15 88.68 24.21 o 1 8 0 118.78 87.09 9.04 o 2 8 0 4883.07 5636.58 209.89 o 3 8 0 1865.99 2972.63 58.06 o 4 8 0 1806.69 1605.52 34.71 o 5 8 0 1.93 -0.80 7.59 o 6 8 0 3641.24 3626.34 77.22 o 7 8 0 1337.65 1231.06 35.32 o 8 8 0 404.82 422.84 21.78 o 9 8 0 556.63 595.04 32.25 o 10 8 0 163.11 157.32 21.93 o 11 8 0 1036.14 1002.56 43.36 o 12 8 0 191.79 220.99 23.27 o 13 8 0 143.10 79.62 29.09 o 14 8 0 109.96 209.42 39.44 o 1 9 0 3480.59 5219.64 150.60 o 2 9 0 1702.93 1708.04 63.23 o 3 9 0 3083.02 3338.94 64.82 o 4 9 0 3347.69 3592.17 69.86 o 5 9 0 404.83 500.55 17.46 o 6 9 0 96.14 128.48 11.07 o 7 9 0 2565.80 2342.60 62.53 o 8 9 0 888.77 861.95 30.05 o 9 9 0 59.33 63.71 19.00 o 10 9 0 192.27 235.72 25.20 o 11 9 0 32.32 49.48 20.63 o 12 9 0 293.03 326.91 28.70 o 13 9 0 40.37 47.91 28.62 o 0 10 0 3708.04 4853.90 129.80 o 1 10 0 5590.10 8254.69 197.76 o 2 10 0 912.01 781.14 51.70 o 3 10 0 1004.52 867.05 22.97 o 4 10 0 19.17 37.73 8.52 o 5 10 0 3534.66 3334.42 66.21 o 6 10 0 2081.59 1932.09 42.35 o 7 10 0 5.45 -5.21 9.79 o 8 10 0 44.43 31.41 18.91 o 9 10 0 76.56 42.46 18.97 o 10 10 0 1542.99 1475.14 51.92 o 11 10 0 2442.88 2273.20 69.84 o 12 10 0 1560.04 1646.59 57.27 o 13 10 0 587.79 470.61 31.80 o 1 11 0 207.29 339.08 14.39 o 2 11 0 516.44 419.00 23.50 o 3 11 0 1165.56 1203.96 28.85 o 4 11 0 66.85 75.63 9.53 o 5 11 0 292.56 291.09 14.55 o 6 11 0 320.84 324.39 16.33 o 7 11 0 332.00 361.12 20.29 o 8 11 0 61.91 38.33 17.41 o 9 11 0 205.37 206.45 26.85 o 10 11 0 153.14 131.09 23.67 o 11 11 0 12.31 32.70 21.46 o 12 11 0 328.02 286.00 29.36 o 13 11 0 88.28 138.60 23.49 o 0 12 0 684.56 1101.41 34.17 o 1 12 0 177.34 216.29 11.66 o 2 12 0 306.22 354.11 22.03 o 3 12 0 237.08 239.53 15.78 o 4 12 0 128.05 193.73 12.73 o 5 12 0 87.38 85.48 11.05 o 6 12 0 57.94 52.70 12.66 o 7 12 0 2245.20 2233.59 66.00 o 8 12 0 425.57 426.51 29.20 o 9 12 0 404.93 360.57 45.82 o 10 12 0 428.58 363.90 36.42 o 11 12 0 0.56 -2.82 21.72 o 12 12 0 483.99 474.57 34.77 o 13 12 0 855.45 912.96 45.27 o 1 13 0 3000.98 3929.58 71.81 o 2 13 0 629.35 641.87 21.15 o 3 13 0 3789.67 4173.96 145.22 o 4 13 0 2917.31 2977.46 56.25 o 5 13 0 1643.10 1552.73 36.80 o 6 13 0 854.88 774.03 36.22 o 7 13 0 1191.54 1140.22 43.47 o 8 13 0 1365.30 1297.70 47.52 o 9 13 0 208.02 226.54 25.86 o 10 13 0 298.39 293.61 44.28 o 11 13 0 247.84 240.83 40.69 o 12 13 0 1765.94 1629.06 59.26 o 0 14 0 4499.77 6410.09 149.83 o 1 14 0 2637.69 3401.01 63.81 o 2 14 0 1441.75 1709.73 39.00 o 3 14 0 377.59 471.32 20.94 o 4 14 0 4206.59 4355.06 110.67 o 5 14 0 1912.02 1844.78 45.59 o 6 14 0 8.55 -6.63 18.09 o 7 14 0 95.11 105.95 21.43 o 8 14 0 201.40 218.26 25.50 o 9 14 0 749.68 694.84 37.58 o 10 14 0 522.87 542.06 35.55 o 11 14 0 42.80 29.53 20.32 o 12 14 0 536.36 536.07 48.62 o 1 15 0 370.30 570.84 18.75 o 2 15 0 49.30 56.28 11.75 o 3 15 0 16.35 23.57 9.84 o 4 15 0 23.09 18.64 12.41 o 5 15 0 4.03 14.44 18.39 o 6 15 0 2.18 -26.17 17.71 o 7 15 0 201.46 180.09 23.99 o 8 15 0 5.33 -11.86 20.51 o 9 15 0 0.81 -4.53 20.85 o 10 15 0 3.52 -13.30 21.65 o 11 15 0 94.50 105.58 31.23 o 12 15 0 23.32 18.82 23.00 o 0 16 0 867.05 1059.85 37.44 o 1 16 0 591.50 754.37 23.41 o 2 16 0 144.49 158.58 14.47 o 3 16 0 377.47 422.95 21.94 o 4 16 0 310.20 347.29 22.67 o 5 16 0 571.98 493.13 65.17 o 6 16 0 570.59 556.56 39.21 o 7 16 0 734.22 658.69 49.27 o 8 16 0 138.65 137.77 24.44 o 9 16 0 1.44 -11.11 21.58 o 10 16 0 653.96 615.32 39.52 o 11 16 0 236.27 272.38 32.22 o 1 17 0 1063.39 1379.41 33.02 o 2 17 0 42.52 30.54 12.27 o 3 17 0 552.74 654.09 30.19 o 4 17 0 2719.36 2689.52 144.88 o 5 17 0 232.24 248.07 44.77 o 6 17 0 641.69 691.08 51.19 o 7 17 0 631.23 678.11 41.74 o 8 17 0 980.99 901.74 42.06 o 9 17 0 1377.53 1178.98 48.35 o 10 17 0 388.43 437.33 39.45 o 11 17 0 3.70 43.66 34.69 o 0 18 0 79.46 103.68 30.56 o 1 18 0 550.50 715.75 23.81 o 2 18 0 22.33 14.61 12.24 o 3 18 0 30.86 26.13 15.21 o 4 18 0 1012.39 1075.23 68.17 o 5 18 0 824.42 770.37 56.16 o 6 18 0 1106.62 984.82 53.80 o 7 18 0 275.33 275.48 39.26 o 8 18 0 91.63 95.92 24.38 o 9 18 0 44.67 56.42 24.23 o 10 18 0 16.92 -18.58 23.88 o 1 19 0 0.27 3.96 12.16 o 2 19 0 12.17 24.83 11.94 o 3 19 0 29.28 19.27 17.58 o 4 19 0 90.70 101.30 20.28 o 5 19 0 49.12 25.92 21.19 o 6 19 0 115.38 90.88 22.43 o 7 19 0 29.57 5.52 24.97 o 8 19 0 128.51 110.69 27.80 o 9 19 0 35.13 51.53 25.46 o 10 19 0 3.91 3.14 25.90 o 0 20 0 398.54 476.29 31.07 o 1 20 0 845.82 1089.45 34.39 o 2 20 0 227.94 293.89 20.14 o 3 20 0 290.47 244.70 24.23 o 4 20 0 43.33 19.86 18.19 o 5 20 0 511.15 574.46 34.09 o 6 20 0 595.87 562.45 43.27 o 7 20 0 394.19 430.07 32.11 o 8 20 0 33.10 21.83 27.39 o 9 20 0 295.55 304.49 53.11 o 1 21 0 885.71 1070.63 36.55 o 2 21 0 159.45 226.33 19.70 o 3 21 0 22.73 23.83 17.45 o 4 21 0 725.22 762.84 43.08 o 5 21 0 49.28 23.64 20.57 o 6 21 0 421.07 458.87 47.29 o 7 21 0 145.34 187.83 29.22 o 8 21 0 75.69 67.20 23.71 o 0 22 0 170.04 184.22 25.05 o 1 22 0 250.07 265.90 34.24 o 2 22 0 30.61 35.76 20.29 o 3 22 0 1052.62 1180.44 40.77 o 4 22 0 153.62 179.43 24.78 o 5 22 0 5.57 11.93 20.72 o 6 22 0 475.92 479.16 87.11 o 7 22 0 71.43 89.66 26.48 o 1 23 0 640.46 763.63 32.81 o 2 23 0 570.23 668.70 35.18 o 3 23 0 533.77 658.80 37.43 o 4 23 0 1443.37 1353.21 99.22 o 5 23 0 502.77 492.42 33.95 o 6 23 0 590.47 604.73 46.21 o 0 24 0 194.44 418.80 62.24 o 1 24 0 307.22 462.74 66.43 o 2 24 0 580.17 687.23 45.07 o 3 24 0 289.21 215.88 29.10 o 4 24 0 87.81 149.36 25.93 o 5 24 0 67.78 57.71 22.37 o 1 25 0 266.57 217.92 52.81 o 2 25 0 327.75 340.92 63.75 o 3 25 0 487.35 546.23 48.45 o -15 1 1 343.87 412.53 36.76 o -14 1 1 42.20 67.26 23.26 o -13 1 1 186.80 329.87 61.15 o -12 1 1 1558.60 1494.67 52.58 o -11 1 1 1413.05 1371.14 48.58 o -10 1 1 623.63 611.07 28.72 o -9 1 1 236.17 226.16 18.98 o -8 1 1 889.46 828.05 21.08 o -7 1 1 1133.34 936.70 21.65 o -6 1 1 4365.57 3944.98 68.06 o -5 1 1 1147.98 1085.52 22.19 o -4 1 1 49.28 1.23 12.13 o -3 1 1 13246.22 13742.77 350.68 o -2 1 1 4640.00 4861.39 97.21 o -1 1 1 27933.40 31470.75 510.26 o 0 1 1 27840.51 32782.76 853.65 o 1 1 1 310.57 586.57 18.04 o 2 1 1 268.48 295.02 21.78 o 3 1 1 1.18 18.95 6.87 o 4 1 1 20.10 121.77 8.24 o 5 1 1 57.20 100.55 8.06 o 6 1 1 763.05 1310.37 28.64 o 7 1 1 695.78 726.03 20.41 o 8 1 1 22.87 5.80 9.83 o 9 1 1 1221.01 1266.25 50.67 o 10 1 1 2224.71 2135.77 50.64 o 11 1 1 2664.99 2429.07 70.94 o 12 1 1 10.57 43.78 20.04 o 13 1 1 1.61 21.56 21.14 o 14 1 1 15.56 14.17 26.37 o -14 2 1 131.88 195.94 27.81 o -13 2 1 1835.38 2037.51 65.20 o -12 2 1 191.75 202.40 35.27 o -11 2 1 40.30 92.18 20.62 o -10 2 1 504.30 538.80 23.49 o -9 2 1 1731.17 1556.91 39.42 o -8 2 1 963.49 737.94 22.63 o -7 2 1 472.37 435.80 14.22 o -6 2 1 3.02 22.00 6.34 o -5 2 1 434.30 276.04 12.51 o -4 2 1 1202.47 1184.49 34.89 o -3 2 1 183.37 16.91 7.92 o -2 2 1 3810.29 4582.12 90.30 o -1 2 1 2395.19 2104.93 73.55 o 0 2 1 50.25 338.05 21.89 o 1 2 1 1915.39 3014.47 92.75 o 2 2 1 23935.34 22895.31 526.96 o 3 2 1 2198.94 2014.62 46.17 o 4 2 1 969.43 1105.29 28.60 o 5 2 1 83.45 132.70 8.75 o 6 2 1 268.67 335.63 18.46 o 7 2 1 4111.89 3686.63 69.42 o 8 2 1 4149.08 3895.51 73.89 o 9 2 1 2860.18 2847.80 53.85 o 10 2 1 159.87 216.40 20.92 o 11 2 1 394.48 395.79 42.68 o 12 2 1 154.02 240.21 26.73 o 13 2 1 301.89 316.22 35.15 o 14 2 1 336.04 386.83 39.86 o -14 3 1 41.24 105.08 24.24 o -13 3 1 1085.48 1238.68 48.68 o -12 3 1 112.23 95.48 22.37 o -11 3 1 137.79 154.18 27.64 o -10 3 1 105.40 78.43 14.52 o -9 3 1 1425.58 1359.28 36.16 o -8 3 1 1419.88 1553.28 38.28 o -7 3 1 992.70 1149.24 39.32 o -6 3 1 796.30 671.55 21.20 o -5 3 1 26.68 15.39 8.00 o -4 3 1 2093.11 1798.90 50.80 o -3 3 1 0.17 28.03 7.15 o -2 3 1 14785.25 17808.41 382.56 o -1 3 1 9986.90 9958.48 310.23 o 0 3 1 3041.00 4536.85 203.11 o 1 3 1 6568.24 6593.39 171.81 o 2 3 1 3445.39 3631.79 96.03 o 3 3 1 3730.29 4299.10 93.06 o 4 3 1 2432.44 1884.26 44.32 o 5 3 1 496.35 392.22 22.90 o 6 3 1 1795.54 1564.14 39.67 o 7 3 1 133.40 150.95 13.72 o 8 3 1 72.58 80.66 21.83 o 9 3 1 864.34 992.20 33.47 o 10 3 1 334.67 324.60 21.43 o 11 3 1 26.82 46.51 16.60 o 12 3 1 244.76 255.03 44.79 o 13 3 1 24.85 67.26 25.93 o 14 3 1 5.99 62.49 28.27 o -14 4 1 162.72 235.50 34.33 o -13 4 1 333.97 346.59 31.02 o -12 4 1 40.91 146.46 27.78 o -11 4 1 392.01 514.72 24.48 o -10 4 1 239.78 222.85 17.76 o -9 4 1 297.38 324.40 18.90 o -8 4 1 41.08 49.94 12.42 o -7 4 1 4903.56 4779.77 104.46 o -6 4 1 91.96 166.77 13.22 o -5 4 1 372.86 336.63 13.75 o -4 4 1 81.35 279.17 11.22 o -3 4 1 426.44 320.56 12.96 o -2 4 1 63285.60 70599.41 1635.69 o -1 4 1 726.11 1389.82 62.33 o 0 4 1 372.48 1102.31 47.22 o 1 4 1 528.97 134.15 8.21 o 2 4 1 485.63 612.51 29.61 o 3 4 1 14908.44 15414.95 357.19 o 4 4 1 348.04 318.22 16.38 o 5 4 1 2727.18 3079.32 69.28 o 6 4 1 2092.95 1835.86 50.15 o 7 4 1 934.52 995.13 30.15 o 8 4 1 3301.51 3116.47 82.20 o 9 4 1 938.09 972.98 66.24 o 10 4 1 552.00 585.87 66.69 o 11 4 1 228.45 209.63 20.57 o 12 4 1 5.02 7.42 23.30 o 13 4 1 372.69 475.94 41.08 o 14 4 1 0.81 47.07 27.56 o -14 5 1 7.22 29.44 27.36 o -13 5 1 604.18 713.16 47.85 o -12 5 1 918.32 1007.40 50.46 o -11 5 1 784.04 835.85 33.55 o -10 5 1 100.52 86.43 15.21 o -9 5 1 321.13 316.73 19.25 o -8 5 1 25.67 19.71 13.05 o -7 5 1 852.47 704.58 25.63 o -6 5 1 1836.81 1690.58 37.57 o -5 5 1 7896.72 7162.21 133.45 o -4 5 1 1810.95 1915.32 43.11 o -3 5 1 217.49 192.56 12.97 o -2 5 1 12856.67 13217.39 347.36 o 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