#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/08/2220801.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_2220801_Fobs loop_ _publ_author_name 'Li, Zhan-Xian' 'Li, Xia' 'Zhang, Li-Feng' 'Yu, Ming-Ming' _publ_section_title ; Diaqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^2^O,N,N',O'}manganese(III) perchlorate 18-crown-6 hemisolvate monohydrate ; _journal_coeditor_code HG2451 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m153 _journal_volume 65 _journal_year 2009 _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 105.529 _cell_angle_gamma 90.000 _cell_length_a 11.7287 _cell_length_b 15.5814 _cell_length_c 16.8158 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hg2451Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 318.75 _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 15428.42 17295.22 389.53 o 4 0 0 3525.27 4517.53 115.70 o 6 0 0 6.39 22.97 8.67 o 8 0 0 100.22 79.33 19.69 o 10 0 0 386.36 470.71 46.06 o 12 0 0 105.68 153.87 35.94 o 1 1 0 3434.45 3320.29 56.36 o 2 1 0 2814.26 2507.91 45.16 o 3 1 0 46213.34 52987.32 677.35 o 4 1 0 15231.89 17298.46 229.13 o 5 1 0 1274.82 1258.20 26.98 o 6 1 0 185.88 250.28 13.10 o 7 1 0 1786.22 1790.06 38.06 o 8 1 0 574.44 530.81 30.89 o 9 1 0 562.52 597.40 21.92 o 10 1 0 0.33 15.37 14.18 o 11 1 0 0.04 13.52 16.49 o 12 1 0 13.11 -3.49 15.56 o 13 1 0 19.46 59.49 21.46 o 1 2 0 2715.62 3161.07 54.59 o 2 2 0 6617.59 8305.12 136.34 o 3 2 0 31589.25 35376.65 455.07 o 4 2 0 3659.80 5477.22 79.59 o 5 2 0 6702.08 5751.10 85.49 o 6 2 0 18279.70 18228.78 246.05 o 7 2 0 3707.50 3752.11 64.36 o 8 2 0 574.66 425.47 18.53 o 9 2 0 37.84 63.96 12.12 o 10 2 0 827.45 918.54 33.13 o 11 2 0 400.46 361.34 24.07 o 12 2 0 9.51 24.83 17.49 o 13 2 0 6.33 5.53 19.11 o 1 3 0 997.16 1143.90 17.81 o 2 3 0 16963.44 19531.03 221.49 o 3 3 0 6.03 21.91 4.02 o 4 3 0 2890.06 3365.34 52.65 o 5 3 0 1322.52 1162.25 25.25 o 6 3 0 704.11 878.19 23.21 o 7 3 0 2241.15 2402.68 46.22 o 8 3 0 479.60 392.50 59.27 o 9 3 0 1465.97 1440.48 47.95 o 10 3 0 1290.70 1384.51 41.80 o 11 3 0 20.31 17.12 12.15 o 12 3 0 238.48 266.24 30.24 o 13 3 0 41.85 53.19 21.12 o 0 4 0 18006.72 21141.52 337.77 o 1 4 0 2123.96 2451.34 27.52 o 2 4 0 7511.26 5500.92 68.20 o 3 4 0 2937.22 2676.72 37.92 o 4 4 0 60.50 180.42 19.34 o 5 4 0 9308.08 9264.58 130.35 o 6 4 0 0.97 6.39 6.13 o 7 4 0 1217.20 1325.02 30.98 o 8 4 0 8.06 2.94 9.81 o 9 4 0 26.57 30.22 13.62 o 10 4 0 417.27 443.22 29.91 o 11 4 0 841.33 721.97 32.60 o 12 4 0 247.75 273.61 24.20 o 13 4 0 36.30 20.16 19.35 o 1 5 0 4690.91 5859.73 59.52 o 2 5 0 1448.80 1420.30 23.64 o 3 5 0 132.42 208.94 8.40 o 4 5 0 7614.96 8741.79 107.88 o 5 5 0 76.51 43.27 13.35 o 6 5 0 1401.92 1301.53 48.11 o 7 5 0 452.79 459.63 24.74 o 8 5 0 1753.89 1781.41 53.16 o 9 5 0 3.97 25.80 13.05 o 10 5 0 240.16 242.58 24.01 o 11 5 0 4.81 -3.84 19.54 o 12 5 0 33.56 31.12 14.23 o 0 6 0 2393.22 2290.86 39.78 o 1 6 0 5482.95 6375.13 65.48 o 2 6 0 1112.66 1165.26 21.72 o 3 6 0 797.66 724.93 16.53 o 4 6 0 422.48 344.99 14.49 o 5 6 0 3575.45 3405.70 50.46 o 6 6 0 32.55 103.38 11.97 o 7 6 0 1739.04 1704.76 50.24 o 8 6 0 10.80 2.23 10.06 o 9 6 0 799.19 826.67 37.89 o 10 6 0 119.33 95.65 18.75 o 11 6 0 544.62 622.87 100.72 o 12 6 0 0.07 -8.32 12.71 o 1 7 0 5492.95 5453.28 58.38 o 2 7 0 6817.20 7631.95 95.95 o 3 7 0 2667.19 3416.32 49.50 o 4 7 0 2607.15 2464.44 39.24 o 5 7 0 218.16 125.08 12.14 o 6 7 0 15.85 8.22 7.86 o 7 7 0 399.42 279.15 18.61 o 8 7 0 290.14 303.10 20.68 o 9 7 0 244.12 429.21 24.94 o 10 7 0 156.33 192.94 20.55 o 11 7 0 122.35 169.59 20.91 o 12 7 0 0.28 10.16 17.51 o 0 8 0 7256.53 7589.99 111.31 o 1 8 0 3141.29 3991.16 46.19 o 2 8 0 223.04 344.36 10.44 o 3 8 0 791.47 792.03 24.73 o 4 8 0 2546.24 2458.13 40.28 o 5 8 0 837.76 928.58 28.37 o 6 8 0 2012.76 2212.06 49.56 o 7 8 0 708.07 635.04 26.91 o 8 8 0 84.62 131.76 16.00 o 9 8 0 10.42 22.68 12.31 o 10 8 0 454.56 467.85 28.11 o 11 8 0 45.03 9.01 16.61 o 12 8 0 245.12 244.70 31.58 o 1 9 0 547.38 721.73 15.61 o 2 9 0 542.68 472.93 12.70 o 3 9 0 3066.28 2991.45 47.40 o 4 9 0 24.83 64.19 10.57 o 5 9 0 55.74 60.18 10.65 o 6 9 0 820.05 912.18 31.01 o 7 9 0 1779.53 1891.96 48.06 o 8 9 0 12.91 22.56 11.00 o 9 9 0 1529.98 1530.74 59.58 o 10 9 0 0.75 30.76 16.64 o 11 9 0 0.04 21.09 18.87 o 0 10 0 2631.40 2161.19 43.93 o 1 10 0 52.59 43.98 5.76 o 2 10 0 888.22 1318.22 24.64 o 3 10 0 0.08 3.57 7.32 o 4 10 0 1918.68 1993.16 45.87 o 5 10 0 197.96 259.45 22.79 o 6 10 0 2370.25 2271.94 53.00 o 7 10 0 0.32 -11.89 11.15 o 8 10 0 32.98 18.68 15.26 o 9 10 0 15.45 13.97 15.49 o 10 10 0 84.60 131.33 31.33 o 11 10 0 69.41 63.85 28.55 o 1 11 0 703.90 715.21 17.01 o 2 11 0 472.04 467.41 18.26 o 3 11 0 3524.13 3793.95 70.74 o 4 11 0 28.73 20.87 9.42 o 5 11 0 306.93 331.02 24.60 o 6 11 0 847.52 731.11 38.14 o 7 11 0 61.52 115.28 20.72 o 8 11 0 154.60 173.16 24.64 o 9 11 0 62.12 54.20 32.60 o 10 11 0 44.23 27.43 20.14 o 0 12 0 3026.37 3220.65 61.82 o 1 12 0 1099.80 1016.17 24.05 o 2 12 0 975.71 979.70 31.70 o 3 12 0 1.74 -5.28 8.13 o 4 12 0 175.47 173.23 21.63 o 5 12 0 500.45 509.91 32.92 o 6 12 0 166.73 171.50 23.08 o 7 12 0 140.95 174.49 26.67 o 8 12 0 64.56 57.31 19.32 o 9 12 0 99.35 77.75 20.70 o 10 12 0 60.88 54.71 20.05 o 1 13 0 1.57 5.48 5.99 o 2 13 0 1367.34 1532.25 35.37 o 3 13 0 347.68 467.49 30.13 o 4 13 0 802.17 761.45 38.57 o 5 13 0 4.50 -12.50 12.19 o 6 13 0 32.76 38.02 15.93 o 7 13 0 125.26 121.33 22.86 o 8 13 0 531.62 514.89 39.81 o 9 13 0 22.47 9.52 18.16 o 0 14 0 0.09 16.48 10.07 o 1 14 0 2951.14 3120.73 56.56 o 2 14 0 45.68 53.15 20.47 o 3 14 0 93.52 107.36 39.73 o 4 14 0 23.11 8.41 13.30 o 5 14 0 314.63 392.79 32.45 o 6 14 0 90.04 75.08 37.56 o 7 14 0 269.16 205.38 28.36 o 8 14 0 21.14 23.64 17.27 o 1 15 0 19.46 0.36 8.83 o 2 15 0 1260.21 1163.25 38.53 o 3 15 0 212.78 312.81 30.67 o 4 15 0 297.06 304.37 29.34 o 5 15 0 11.50 39.00 19.08 o 6 15 0 0.30 7.71 16.29 o 7 15 0 48.32 49.35 21.22 o 0 16 0 173.10 124.11 29.26 o 1 16 0 557.27 534.69 28.36 o 2 16 0 1.00 -4.13 13.77 o 3 16 0 0.99 5.24 14.70 o 4 16 0 152.04 86.09 20.46 o 5 16 0 174.65 137.79 35.33 o 6 16 0 174.27 152.35 31.84 o 1 17 0 31.26 50.95 16.85 o 2 17 0 97.53 69.35 20.05 o 3 17 0 840.09 843.05 78.20 o 4 17 0 76.35 77.79 33.61 o 5 17 0 32.59 34.84 18.25 o 0 18 0 469.75 496.22 52.44 o 1 18 0 26.88 4.76 22.57 o 2 18 0 42.80 57.40 27.43 o 3 18 0 1.09 -18.83 17.87 o -13 0 1 46.26 117.32 36.34 o -11 0 1 98.65 126.94 31.28 o -9 0 1 303.36 349.91 34.97 o -7 0 1 607.00 616.48 35.03 o -5 0 1 5390.79 2764.66 80.98 o -3 0 1 101599.21 101221.88 2235.23 o -1 0 1 253.46 406.64 15.89 o 1 0 1 20877.08 23787.22 534.08 o 3 0 1 2844.92 1923.84 39.91 o 5 0 1 490.08 601.72 23.79 o 7 0 1 1008.59 1331.01 39.46 o 9 0 1 776.33 924.27 42.06 o 11 0 1 141.44 221.29 38.47 o 13 0 1 104.09 110.14 37.15 o -13 1 1 0.49 -16.75 17.61 o -12 1 1 49.60 21.38 16.72 o -11 1 1 64.36 112.99 16.19 o -10 1 1 781.62 942.49 55.80 o -9 1 1 42.28 59.79 9.74 o -8 1 1 115.68 174.40 13.64 o -7 1 1 1503.89 1598.41 35.59 o -6 1 1 17015.45 16393.11 223.11 o -5 1 1 0.77 5.78 5.14 o -4 1 1 33028.19 32137.49 416.42 o -3 1 1 47584.94 48148.25 757.17 o -2 1 1 296.92 454.01 19.54 o 0 1 1 36172.05 37661.77 640.22 o 1 1 1 7867.82 9812.40 224.22 o 2 1 1 12783.18 14437.63 188.83 o 3 1 1 47151.98 49113.46 628.48 o 4 1 1 12494.76 11145.24 151.49 o 5 1 1 11382.27 11824.82 162.49 o 6 1 1 738.70 620.78 17.45 o 7 1 1 59.18 73.63 9.45 o 8 1 1 133.31 140.39 11.03 o 9 1 1 361.80 368.14 23.04 o 10 1 1 268.65 220.05 24.57 o 11 1 1 25.77 -0.28 14.32 o 12 1 1 38.28 43.38 19.11 o 13 1 1 10.11 9.19 18.79 o -13 2 1 41.29 31.53 24.80 o -12 2 1 77.74 89.84 21.53 o -11 2 1 1.32 -8.78 10.60 o -10 2 1 1033.04 1088.30 36.15 o -9 2 1 1661.36 1447.36 61.01 o -8 2 1 75.54 83.52 10.22 o -7 2 1 4710.91 5603.72 76.02 o -6 2 1 2482.52 2190.70 41.79 o -5 2 1 474.87 815.98 23.25 o -4 2 1 3949.08 3681.23 56.78 o -3 2 1 196.68 552.62 13.81 o -2 2 1 14145.32 13736.07 182.12 o 0 2 1 3564.86 4212.58 173.00 o 1 2 1 5476.86 7137.23 167.94 o 2 2 1 7544.27 7875.60 107.02 o 3 2 1 32963.37 30895.53 399.16 o 4 2 1 6233.51 6491.13 92.65 o 5 2 1 326.19 364.26 16.81 o 6 2 1 32.24 40.63 7.39 o 7 2 1 504.47 535.97 26.47 o 8 2 1 655.80 562.25 43.93 o 9 2 1 90.05 105.37 14.32 o 10 2 1 14.17 4.29 10.89 o 11 2 1 33.23 42.84 17.94 o 12 2 1 120.45 130.47 24.85 o 13 2 1 1.62 2.11 30.57 o -13 3 1 119.06 128.55 26.13 o -12 3 1 264.85 176.68 20.52 o -11 3 1 938.97 903.81 35.14 o -10 3 1 1148.22 1127.05 44.16 o -9 3 1 487.09 383.71 74.05 o -8 3 1 6.13 8.97 7.89 o -7 3 1 2066.76 2113.49 56.47 o -6 3 1 3836.86 3728.18 61.95 o -5 3 1 5968.15 7361.02 106.29 o -4 3 1 5642.56 5380.66 78.69 o -3 3 1 12956.24 13099.43 152.36 o -2 3 1 5346.39 5544.09 96.11 o -1 3 1 15950.56 13946.52 184.53 o 0 3 1 18452.47 19414.85 507.64 o 1 3 1 2479.21 3340.95 42.37 o 2 3 1 598.18 635.66 13.08 o 3 3 1 1674.52 1039.81 45.35 o 4 3 1 2355.70 2671.65 43.64 o 5 3 1 3301.72 4285.33 66.68 o 6 3 1 5089.31 5071.33 79.06 o 7 3 1 552.73 667.38 23.86 o 8 3 1 336.39 312.71 26.02 o 9 3 1 323.10 281.89 19.73 o 10 3 1 441.59 445.30 24.94 o 11 3 1 748.26 626.26 30.11 o 12 3 1 1.20 -12.42 16.58 o 13 3 1 47.26 -6.49 16.98 o -13 4 1 230.45 236.23 66.05 o -12 4 1 8.40 16.87 13.63 o -11 4 1 46.74 48.22 16.78 o -10 4 1 1384.77 1430.52 50.61 o -9 4 1 119.35 183.50 19.65 o -8 4 1 2021.08 1884.32 53.37 o -7 4 1 828.67 986.88 26.12 o -6 4 1 2690.21 3065.84 56.51 o -5 4 1 195.59 315.79 13.14 o -4 4 1 2887.38 2395.79 37.11 o -3 4 1 132.46 354.07 10.25 o -2 4 1 316.26 299.77 9.56 o -1 4 1 1356.36 936.07 43.98 o 0 4 1 40.50 71.62 8.47 o 1 4 1 868.34 444.77 19.24 o 2 4 1 3056.16 3151.63 42.32 o 3 4 1 675.98 508.84 12.52 o 4 4 1 2150.94 2042.33 35.19 o 5 4 1 0.78 5.80 4.66 o 6 4 1 44.53 54.43 7.05 o 7 4 1 1.60 17.87 9.45 o 8 4 1 1391.64 1408.33 46.40 o 9 4 1 75.62 122.48 30.47 o 10 4 1 222.17 274.89 30.22 o 11 4 1 41.33 76.54 16.28 o 12 4 1 221.29 226.27 30.14 o -13 5 1 25.93 21.84 15.53 o -12 5 1 65.71 59.61 19.42 o -11 5 1 810.56 732.49 39.78 o -10 5 1 48.55 57.74 15.69 o -9 5 1 1287.66 1247.24 45.53 o -8 5 1 155.02 80.31 14.79 o -7 5 1 1025.30 1189.81 38.96 o -6 5 1 0.64 19.88 5.47 o -5 5 1 1486.82 1867.24 32.05 o -4 5 1 436.42 353.45 11.47 o -3 5 1 5.79 5.13 3.37 o -2 5 1 168.24 176.32 7.00 o -1 5 1 13034.39 11603.60 308.77 o 0 5 1 539.62 490.03 18.67 o 1 5 1 11582.17 12065.15 126.94 o 2 5 1 61.52 92.81 7.93 o 3 5 1 249.24 195.56 7.59 o 4 5 1 431.60 332.52 19.50 o 5 5 1 6075.08 7330.47 105.91 o 6 5 1 28.45 50.17 11.29 o 7 5 1 54.42 48.90 12.00 o 8 5 1 103.24 223.03 20.86 o 9 5 1 351.15 340.75 34.72 o 10 5 1 0.14 11.94 19.59 o 11 5 1 271.62 334.44 24.62 o 12 5 1 54.85 90.87 17.84 o -12 6 1 124.15 36.59 18.90 o -11 6 1 0.67 -1.25 14.87 o -10 6 1 6.73 9.63 28.65 o -9 6 1 84.57 150.77 19.46 o -8 6 1 714.40 632.36 30.45 o -7 6 1 903.30 703.90 25.85 o -6 6 1 184.91 345.53 14.42 o -5 6 1 365.67 438.36 16.38 o -4 6 1 6239.92 5887.18 77.15 o -3 6 1 1147.85 1498.55 28.02 o -2 6 1 766.01 752.05 13.59 o -1 6 1 3505.13 3373.46 46.75 o 0 6 1 162.26 138.63 6.63 o 1 6 1 1420.77 1460.61 22.68 o 2 6 1 3811.31 4082.29 55.27 o 3 6 1 1716.82 2195.49 34.19 o 4 6 1 633.23 444.93 14.82 o 5 6 1 768.81 1106.96 69.14 o 6 6 1 148.08 205.06 26.88 o 7 6 1 360.80 295.26 29.96 o 8 6 1 762.87 712.32 33.21 o 9 6 1 32.33 50.93 15.36 o 10 6 1 74.98 48.84 16.61 o 11 6 1 95.45 96.62 40.34 o 12 6 1 33.44 28.90 14.70 o -12 7 1 67.51 71.62 22.35 o -11 7 1 141.68 152.71 38.57 o -10 7 1 129.25 89.38 15.48 o -9 7 1 177.64 224.79 19.64 o -8 7 1 20.28 21.90 11.08 o -7 7 1 685.09 656.77 25.76 o -6 7 1 588.13 618.30 29.59 o -5 7 1 1615.36 1718.21 31.49 o -4 7 1 828.89 664.33 17.21 o -3 7 1 301.97 313.76 11.73 o -2 7 1 558.05 152.06 6.91 o -1 7 1 9260.86 9083.60 111.25 o 0 7 1 9233.35 10774.46 116.34 o 1 7 1 1993.49 1759.67 24.50 o 2 7 1 27.53 34.10 5.44 o 3 7 1 329.71 291.24 10.88 o 4 7 1 1757.01 1496.84 27.93 o 5 7 1 870.14 756.51 25.71 o 6 7 1 25.48 37.85 9.38 o 7 7 1 695.56 739.01 100.12 o 8 7 1 22.14 71.17 15.35 o 9 7 1 201.99 250.87 44.34 o 10 7 1 413.27 367.96 30.01 o 11 7 1 228.47 320.26 51.02 o 12 7 1 88.97 75.65 18.56 o -12 8 1 44.51 16.60 18.45 o -11 8 1 71.19 36.92 19.04 o -10 8 1 206.13 198.02 36.54 o -9 8 1 728.15 852.14 43.89 o -8 8 1 331.59 405.71 30.85 o -7 8 1 201.06 234.23 20.59 o -6 8 1 6.25 11.50 8.33 o -5 8 1 389.02 386.07 20.90 o -4 8 1 7.65 7.46 4.48 o -3 8 1 2162.08 1982.19 48.30 o -2 8 1 495.88 660.92 18.16 o -1 8 1 1920.98 1617.09 29.08 o 0 8 1 1102.39 1030.14 19.74 o 1 8 1 2819.61 2538.83 32.92 o 2 8 1 1145.77 1296.98 25.64 o 3 8 1 4612.77 4794.89 66.59 o 4 8 1 597.19 760.90 25.11 o 5 8 1 28.24 16.45 8.45 o 6 8 1 190.32 251.60 17.62 o 7 8 1 1799.20 1841.58 46.81 o 8 8 1 107.04 99.77 14.69 o 9 8 1 916.37 1061.19 64.66 o 10 8 1 68.88 95.17 29.96 o 11 8 1 16.54 -1.34 13.46 o -11 9 1 0.57 -10.93 23.84 o -10 9 1 226.14 274.81 32.55 o -9 9 1 70.91 46.27 19.08 o -8 9 1 75.88 41.40 15.99 o -7 9 1 84.18 38.19 11.47 o -6 9 1 1945.66 1867.77 45.18 o -5 9 1 52.29 66.84 13.49 o -4 9 1 489.08 617.04 18.07 o -3 9 1 26.57 30.29 6.25 o -2 9 1 2295.62 2230.89 36.29 o -1 9 1 436.02 303.33 11.27 o 0 9 1 2681.11 2293.99 34.59 o 1 9 1 2642.90 2868.14 37.00 o 2 9 1 316.00 335.00 13.55 o 3 9 1 191.35 273.29 17.99 o 4 9 1 2844.97 3226.83 73.17 o 5 9 1 86.05 136.17 14.25 o 6 9 1 3086.49 3010.04 63.17 o 7 9 1 4.30 3.03 9.75 o 8 9 1 20.41 5.10 10.54 o 9 9 1 12.32 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