#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181158 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223750.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_2223750_Fobs loop_ _publ_author_name 'Wang, Ting-Ting' 'Xie, Ji-Min' _publ_section_title ; Tetraethylammonium hexacyanidoferrate(III) bis(diaqua{6,6'-dimethoxy-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))--methanol--ethanol (1/2/2) ; _journal_coeditor_code GK2224 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1387 _journal_page_last m1388 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.077 _cell_angle_gamma 90.000 _cell_length_a 24.8324 _cell_length_b 12.4674 _cell_length_c 22.9148 _exptl_crystal_F_000 2996.00 _reflns_d_resolution_high 0.7667 _cod_data_source_file gk2224Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 611.63 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 25809.98 25468.98 827.45 o 8 0 0 23903.94 29104.63 618.02 o 10 0 0 6451.67 6773.43 214.50 o 12 0 0 2613.08 2661.60 145.48 o 14 0 0 17881.97 18782.88 478.34 o 16 0 0 331.88 325.94 92.35 o 18 0 0 41412.14 40277.20 921.49 o 20 0 0 2180.34 2120.66 182.83 o 22 0 0 23920.95 23813.40 649.25 o 24 0 0 9.28 133.50 156.93 o 26 0 0 8432.92 8955.58 446.21 o 28 0 0 1.75 100.43 163.23 o 30 0 0 605.88 874.87 242.06 o 32 0 0 401.11 489.71 254.80 o 3 1 0 4045.31 4010.63 84.70 o 5 1 0 35.77 -13.31 56.70 o 7 1 0 18024.91 17388.52 700.78 o 9 1 0 5445.05 6589.74 189.49 o 11 1 0 80.91 8.28 33.00 o 13 1 0 7128.85 7533.88 179.58 o 15 1 0 3391.47 3021.15 122.67 o 17 1 0 344.60 378.16 78.78 o 19 1 0 216.69 150.99 83.56 o 21 1 0 151.99 51.83 86.04 o 23 1 0 77.93 95.24 88.73 o 25 1 0 2226.18 2399.14 185.33 o 27 1 0 932.78 1343.91 186.58 o 29 1 0 990.24 1149.29 178.63 o 31 1 0 371.24 491.58 158.52 o 2 2 0 98.79 63.57 29.86 o 4 2 0 112758.13 123522.20 1836.90 o 6 2 0 54639.40 52313.26 907.34 o 8 2 0 14266.86 15048.72 412.14 o 10 2 0 2596.05 2786.59 101.89 o 12 2 0 3617.29 4249.28 136.65 o 14 2 0 18707.17 18577.98 341.33 o 16 2 0 367.54 579.77 107.38 o 18 2 0 26860.84 25544.21 534.00 o 20 2 0 739.30 742.11 124.30 o 22 2 0 9628.79 9226.89 259.25 o 24 2 0 1900.01 1774.75 194.95 o 26 2 0 2295.68 2452.63 189.95 o 28 2 0 8.09 79.55 121.99 o 30 2 0 1030.33 1302.27 187.23 o 1 3 0 5342.13 5548.74 197.57 o 3 3 0 1932.15 2383.24 133.09 o 5 3 0 3264.52 3477.14 188.22 o 7 3 0 54454.79 55772.96 1267.01 o 9 3 0 1317.11 887.90 88.08 o 11 3 0 8512.74 6391.54 187.56 o 13 3 0 6001.86 5866.65 232.16 o 15 3 0 7330.91 6577.18 189.39 o 17 3 0 16.29 13.33 74.48 o 19 3 0 629.83 589.34 97.98 o 21 3 0 5173.94 5093.53 197.63 o 23 3 0 1054.13 971.74 117.95 o 25 3 0 2371.87 2553.40 183.73 o 27 3 0 99.72 314.52 245.03 o 29 3 0 2428.67 2845.19 379.22 o 31 3 0 22.73 291.16 194.23 o 0 4 0 7577.23 8342.09 233.73 o 2 4 0 115.30 109.21 54.71 o 4 4 0 190.82 229.02 46.61 o 6 4 0 4282.98 4400.12 155.37 o 8 4 0 15320.52 15010.86 284.81 o 10 4 0 21820.40 23318.99 390.73 o 12 4 0 1401.78 1674.55 154.44 o 14 4 0 514.44 544.76 78.80 o 16 4 0 821.71 795.72 98.50 o 18 4 0 1138.13 1181.96 129.03 o 20 4 0 498.25 556.58 111.10 o 22 4 0 37.66 133.59 89.66 o 24 4 0 0.72 91.72 108.85 o 26 4 0 243.86 240.28 124.80 o 28 4 0 255.15 193.70 140.77 o 30 4 0 1098.30 1457.16 192.66 o 1 5 0 3827.80 4318.32 121.61 o 3 5 0 12822.85 11856.34 320.31 o 5 5 0 372.06 226.17 51.00 o 7 5 0 32356.65 29739.10 467.03 o 9 5 0 232.64 338.78 61.27 o 11 5 0 33279.95 32549.62 525.94 o 13 5 0 751.81 705.67 85.48 o 15 5 0 25429.61 24939.82 670.98 o 17 5 0 5083.64 4897.82 199.05 o 19 5 0 795.61 769.64 109.74 o 21 5 0 1068.45 1250.32 191.76 o 23 5 0 1102.39 1100.71 155.56 o 25 5 0 4435.58 4240.86 228.57 o 27 5 0 7.37 103.19 149.26 o 29 5 0 1184.81 1417.04 178.24 o 0 6 0 14.32 44.52 96.65 o 2 6 0 12567.04 13073.33 249.27 o 4 6 0 20033.38 20185.80 400.21 o 6 6 0 942.57 1215.92 82.05 o 8 6 0 3962.51 3854.60 136.36 o 10 6 0 4158.87 4290.39 146.46 o 12 6 0 1223.21 1193.71 95.53 o 14 6 0 11166.83 11133.07 269.09 o 16 6 0 7427.18 7274.40 223.66 o 18 6 0 5954.80 5436.16 215.55 o 20 6 0 274.06 254.06 98.10 o 22 6 0 1227.60 1558.84 139.50 o 24 6 0 227.29 360.35 127.30 o 26 6 0 369.73 589.79 139.99 o 28 6 0 46.66 286.90 200.73 o 1 7 0 4943.73 5430.64 211.44 o 3 7 0 21220.84 21515.27 372.37 o 5 7 0 2.59 -55.31 64.08 o 7 7 0 2951.03 2546.44 117.10 o 9 7 0 252.19 155.11 68.01 o 11 7 0 4466.74 4821.08 167.47 o 13 7 0 2.39 -44.67 85.60 o 15 7 0 6583.55 6624.28 263.86 o 17 7 0 124.41 33.31 82.63 o 19 7 0 17.68 161.76 90.58 o 21 7 0 3807.03 3674.31 188.18 o 23 7 0 512.25 464.82 379.38 o 25 7 0 1004.53 1092.14 157.30 o 27 7 0 35.29 453.23 408.87 o 0 8 0 17447.48 18040.99 706.89 o 2 8 0 1150.14 1515.41 109.45 o 4 8 0 25318.46 24825.38 568.90 o 6 8 0 554.19 606.62 82.67 o 8 8 0 1856.44 1933.60 145.29 o 10 8 0 2047.37 2062.28 119.88 o 12 8 0 64.88 126.62 76.74 o 14 8 0 4117.84 4008.93 263.15 o 16 8 0 1392.79 1265.17 115.32 o 18 8 0 8388.00 8876.69 334.54 o 20 8 0 805.75 1007.73 238.42 o 22 8 0 9779.87 10470.80 431.24 o 24 8 0 115.36 491.26 316.53 o 26 8 0 986.98 1576.86 290.85 o 1 9 0 4026.06 4512.90 264.38 o 3 9 0 646.78 779.33 169.78 o 5 9 0 8004.46 7753.95 391.69 o 7 9 0 691.03 941.93 194.89 o 9 9 0 1893.45 2039.28 228.47 o 11 9 0 65.71 7.24 114.16 o 13 9 0 8.79 99.65 118.40 o 15 9 0 328.61 384.35 366.32 o 17 9 0 1864.11 1997.71 376.50 o 19 9 0 85.44 547.36 174.23 o 21 9 0 2375.89 2142.13 575.40 o 23 9 0 187.29 1187.41 508.36 o 25 9 0 239.67 234.82 185.82 o 0 10 0 12004.41 11108.43 786.98 o 2 10 0 321.10 455.16 166.29 o 4 10 0 8756.76 8686.64 398.91 o 6 10 0 378.76 515.63 191.98 o 8 10 0 4775.10 4761.45 395.25 o 10 10 0 230.79 244.65 227.52 o 12 10 0 2.68 -190.01 190.01 o 14 10 0 3085.32 3069.23 352.49 o 16 10 0 70.26 -131.63 453.38 o 18 10 0 2911.90 3802.17 818.06 o 20 10 0 205.87 516.70 375.78 o 22 10 0 6166.83 5212.43 771.03 o 24 10 0 158.77 506.70 473.14 o 1 11 0 10.42 581.94 166.06 o 3 11 0 427.64 848.09 287.30 o 5 11 0 1981.96 1702.21 315.76 o 7 11 0 2234.39 2577.16 337.61 o 9 11 0 1505.97 1962.23 511.13 o 11 11 0 7297.39 7042.24 485.81 o 13 11 0 207.97 -65.61 284.01 o 15 11 0 162.77 15.15 726.78 o 17 11 0 180.00 75.34 239.51 o 19 11 0 0.55 62.26 289.60 o 21 11 0 1.31 170.06 263.71 o 23 11 0 23.67 1330.76 559.32 o 0 12 0 9866.05 11012.35 1209.78 o 2 12 0 350.77 90.20 394.00 o 4 12 0 231.13 323.70 250.45 o 6 12 0 1911.16 1896.86 517.70 o 8 12 0 20.31 -227.02 423.03 o 10 12 0 903.24 734.33 441.26 o 12 12 0 668.84 621.37 410.03 o 14 12 0 29.83 -175.55 369.98 o 16 12 0 3.81 -24.62 253.11 o 18 12 0 123.57 200.34 265.26 o 20 12 0 5.95 93.18 272.81 o 1 13 0 32.73 -180.30 415.14 o 3 13 0 540.86 855.39 474.14 o 5 13 0 37.58 410.58 476.46 o 7 13 0 6123.02 5635.94 664.99 o 9 13 0 12.65 -247.32 247.32 o 11 13 0 10814.62 10367.67 968.23 o 13 13 0 348.35 135.75 604.31 o 15 13 0 649.99 409.37 835.91 o 17 13 0 229.58 -270.92 712.08 o 19 13 0 297.83 527.38 357.96 o 0 14 0 8.38 259.36 651.71 o 2 14 0 2618.89 1921.24 535.25 o 4 14 0 89.59 -304.51 387.13 o 6 14 0 5.11 -422.60 422.60 o 8 14 0 97.27 -481.01 481.01 o 10 14 0 4.32 -356.93 868.39 o 12 14 0 2.07 -473.76 473.76 o 14 14 0 0.59 -423.81 798.37 o 16 14 0 58.21 -1005.47 1038.05 o 1 15 0 4.51 -407.68 407.68 o 3 15 0 2989.46 2836.87 583.97 o 5 15 0 382.95 -254.52 494.89 o 7 15 0 4106.23 4077.12 657.11 o 9 15 0 64.02 -551.24 551.24 o 11 15 0 1825.01 1476.29 557.04 o 0 16 0 1793.51 560.56 715.10 o 2 16 0 168.34 -433.48 433.48 o 4 16 0 902.12 142.21 523.06 o -31 1 1 57.35 35.82 163.68 o -29 1 1 1991.25 2063.58 189.63 o -27 1 1 1563.22 1920.28 179.24 o -25 1 1 6821.78 6387.87 325.93 o -23 1 1 342.46 425.87 111.29 o -21 1 1 19444.30 19726.75 420.20 o -19 1 1 2580.51 2679.62 148.04 o -17 1 1 11009.27 11115.41 254.67 o -15 1 1 2206.40 2125.61 105.63 o -13 1 1 423.94 381.68 68.90 o -11 1 1 4197.10 3662.46 189.42 o -9 1 1 427.83 287.68 41.36 o -7 1 1 6986.58 7110.53 145.66 o -5 1 1 25717.92 23389.18 521.85 o -3 1 1 54418.88 61216.68 1356.53 o 3 1 1 245.68 136.39 22.82 o 5 1 1 33073.45 33638.74 675.81 o 7 1 1 7641.26 8449.41 246.89 o 9 1 1 571.36 393.80 45.87 o 11 1 1 11959.63 11738.34 240.81 o 13 1 1 1059.70 1227.72 83.31 o 15 1 1 12060.38 11112.01 256.53 o 17 1 1 11179.83 11905.35 331.14 o 19 1 1 25359.43 25565.56 469.19 o 21 1 1 3280.99 3430.94 202.89 o 23 1 1 8109.13 8285.68 285.70 o 25 1 1 23.12 -6.37 113.52 o 27 1 1 1200.46 1158.83 165.56 o 29 1 1 898.89 1047.30 165.01 o 31 1 1 27.82 139.62 148.33 o -30 2 1 173.33 140.00 137.05 o -28 2 1 655.07 924.90 160.39 o -26 2 1 476.99 417.00 130.38 o -24 2 1 844.16 1029.98 142.92 o -22 2 1 2331.41 2196.32 167.44 o -20 2 1 424.20 272.05 112.47 o -18 2 1 13251.37 12201.63 583.03 o -16 2 1 297.55 341.99 74.93 o -14 2 1 1777.54 1584.78 131.83 o -12 2 1 3749.85 4509.77 190.54 o -10 2 1 10214.94 10557.82 209.20 o -8 2 1 33874.42 31213.15 672.82 o -6 2 1 81800.73 76424.73 1158.41 o -4 2 1 19033.51 17596.38 296.10 o -2 2 1 1824.00 2447.02 64.20 o 0 2 1 14957.57 14955.25 276.06 o 2 2 1 12048.30 16249.36 248.75 o 4 2 1 69278.58 77808.29 1071.32 o 6 2 1 4898.76 5810.60 134.56 o 8 2 1 18587.25 17991.15 325.14 o 10 2 1 1983.63 2762.24 102.71 o 12 2 1 4678.09 4570.01 277.12 o 14 2 1 1252.25 1483.68 107.63 o 16 2 1 2097.89 2134.46 138.50 o 18 2 1 6054.16 6063.20 228.62 o 20 2 1 524.93 723.14 99.48 o 22 2 1 11550.34 11512.20 334.63 o 24 2 1 1033.19 982.39 136.85 o 26 2 1 3983.67 3466.91 215.30 o 28 2 1 16.55 7.69 125.94 o 30 2 1 1660.45 1964.16 201.33 o -31 3 1 2.54 85.30 190.36 o -29 3 1 2742.01 2501.13 193.85 o -27 3 1 1355.07 1454.26 168.12 o -25 3 1 3189.96 4006.24 286.80 o -23 3 1 1610.99 1628.23 130.26 o -21 3 1 1984.52 1826.33 132.84 o -19 3 1 15.51 -58.44 95.02 o -17 3 1 1779.58 1793.57 116.52 o -15 3 1 62.59 3.77 62.54 o -13 3 1 4.55 -49.98 49.98 o -11 3 1 2483.03 3491.88 138.32 o -9 3 1 547.71 764.20 59.61 o -7 3 1 67331.93 68621.66 1052.93 o -5 3 1 89642.66 86001.14 1177.80 o -3 3 1 1879.27 1541.81 73.65 o -1 3 1 8358.84 10434.16 432.36 o 1 3 1 134957.83 142145.84 2180.29 o 3 3 1 12947.72 16467.26 320.00 o 5 3 1 14694.54 15185.76 333.98 o 7 3 1 8891.23 9445.86 289.45 o 9 3 1 225.32 235.15 51.55 o 11 3 1 13879.66 13103.59 557.43 o 13 3 1 2109.75 2092.42 120.34 o 15 3 1 7299.53 6882.25 194.68 o 17 3 1 214.30 62.77 75.45 o 19 3 1 7772.82 7519.58 230.36 o 21 3 1 19.92 83.32 90.84 o 23 3 1 1000.25 986.90 132.15 o 25 3 1 1594.76 1766.98 206.17 o 27 3 1 456.00 707.18 181.89 o 29 3 1 967.69 1091.99 216.24 o 31 3 1 120.04 192.34 148.18 o -30 4 1 867.67 1126.39 173.26 o -28 4 1 4012.96 4576.96 251.25 o -26 4 1 951.69 888.93 145.19 o -24 4 1 33.23 175.96 102.63 o -22 4 1 3052.52 3202.34 168.85 o -20 4 1 1110.59 1219.53 140.48 o -18 4 1 14473.50 13617.74 313.64 o -16 4 1 5283.25 4986.42 182.37 o -14 4 1 43387.91 42006.96 662.52 o -12 4 1 11880.37 11808.63 267.90 o -10 4 1 8058.39 6895.58 186.01 o -8 4 1 15669.97 15595.60 293.39 o -6 4 1 10418.10 11227.80 306.89 o -4 4 1 18992.41 19727.79 391.26 o -2 4 1 29223.41 32129.90 468.39 o 0 4 1 13948.85 14713.23 253.62 o 2 4 1 6605.31 6294.91 150.91 o 4 4 1 27026.90 25721.15 397.65 o 6 4 1 42366.05 42443.04 621.28 o 8 4 1 51020.50 47717.90 702.73 o 10 4 1 297.37 156.14 56.08 o 12 4 1 27197.29 27063.06 456.80 o 14 4 1 500.06 571.68 85.04 o 16 4 1 5973.85 5701.58 206.25 o 18 4 1 3143.03 3123.10 159.04 o 20 4 1 621.37 579.10 96.31 o 22 4 1 4703.04 4880.59 264.45 o 24 4 1 219.05 178.00 117.66 o 26 4 1 6247.57 6660.09 284.70 o 28 4 1 1.66 128.16 132.20 o 30 4 1 4296.35 4698.52 272.92 o -29 5 1 537.55 627.84 164.24 o -27 5 1 182.45 310.40 130.28 o -25 5 1 1042.39 1123.26 154.08 o -23 5 1 28.18 46.47 89.75 o -21 5 1 2.01 45.52 137.39 o -19 5 1 3293.34 3118.88 162.22 o -17 5 1 2507.33 2522.42 151.24 o -15 5 1 2069.98 2101.87 130.35 o -13 5 1 7519.00 7517.23 204.24 o -11 5 1 183.76 73.90 57.61 o -9 5 1 7381.43 7175.34 177.78 o -7 5 1 9017.96 9211.61 196.80 o -5 5 1 5344.99 5790.43 149.12 o -3 5 1 829.45 865.08 61.02 o -1 5 1 117.34 220.86 58.40 o 1 5 1 2730.56 3108.30 130.52 o 3 5 1 4156.52 3807.85 116.90 o 5 5 1 6594.02 6499.24 155.96 o 7 5 1 8.13 -48.19 48.19 o 9 5 1 1088.99 844.48 112.34 o 11 5 1 8362.40 8648.64 210.75 o 13 5 1 6240.83 6507.30 193.72 o 15 5 1 623.37 561.51 113.15 o 17 5 1 1472.60 1588.53 119.34 o 19 5 1 3.25 41.92 103.05 o 21 5 1 1453.44 1387.72 125.64 o 23 5 1 2165.83 2154.51 175.45 o 25 5 1 352.68 373.51 219.05 o 27 5 1 308.84 629.80 218.69 o 29 5 1 150.05 158.22 209.90 o -28 6 1 1331.28 1730.88 195.12 o -26 6 1 596.66 1039.19 159.95 o -24 6 1 919.36 907.17 183.05 o -22 6 1 885.02 1195.16 129.94 o -20 6 1 251.34 169.99 89.26 o -18 6 1 8415.54 7707.75 253.55 o -16 6 1 14952.61 14311.29 323.68 o -14 6 1 13741.03 13711.67 305.15 o -12 6 1 664.90 741.70 84.73 o -10 6 1 8694.44 8312.16 203.98 o -8 6 1 3162.29 3199.00 138.33 o -6 6 1 22828.75 21722.45 365.51 o -4 6 1 190.84 136.28 56.24 o -2 6 1 2916.90 2890.71 110.47 o 0 6 1 63604.77 65621.43 1059.64 o 2 6 1 9144.74 9517.91 221.97 o 4 6 1 11516.23 11524.89 230.08 o 6 6 1 292.75 298.08 61.47 o 8 6 1 3589.06 3246.76 123.80 o 10 6 1 1604.59 1852.75 105.02 o 12 6 1 34241.88 33448.43 654.89 o 14 6 1 6.25 63.49 112.47 o 16 6 1 5168.78 4540.47 180.68 o 18 6 1 24.65 -36.63 84.16 o 20 6 1 128.07 55.24 103.52 o 22 6 1 3713.48 3743.35 217.33 o 24 6 1 37.51 149.69 112.64 o 26 6 1 8830.59 10187.33 352.85 o 28 6 1 245.68 194.54 215.66 o -29 7 1 2472.99 2825.36 245.01 o -27 7 1 767.75 1025.96 160.24 o -25 7 1 1361.16 1759.07 180.79 o -23 7 1 256.73 414.89 122.95 o -21 7 1 284.85 475.84 113.60 o -19 7 1 853.35 1086.44 117.70 o -17 7 1 927.47 815.44 106.69 o -15 7 1 1812.96 1631.66 121.28 o -13 7 1 5439.79 5252.98 180.90 o -11 7 1 1669.02 1661.03 115.45 o -9 7 1 37.33 129.52 66.61 o -7 7 1 2865.51 3093.81 123.71 o -5 7 1 2055.01 2059.66 109.04 o -3 7 1 25316.85 26112.68 418.22 o -1 7 1 12933.52 12856.14 248.40 o 1 7 1 5554.08 5695.68 287.68 o 3 7 1 7265.64 7269.74 192.40 o 5 7 1 633.62 904.24 80.78 o 7 7 1 1065.66 1192.36 99.72 o 9 7 1 725.68 710.51 179.73 o 11 7 1 5550.46 5439.06 234.26 o 13 7 1 4377.53 4530.61 169.23 o 15 7 1 12189.45 11552.82 335.06 o 17 7 1 3619.81 3211.50 163.29 o 19 7 1 3534.17 3603.21 226.76 o 21 7 1 1159.60 1074.75 223.43 o 23 7 1 5294.35 5783.89 254.91 o 25 7 1 105.12 90.35 123.35 o 27 7 1 127.08 377.98 142.72 o -28 8 1 53.83 133.82 220.83 o -26 8 1 467.14 1115.32 262.67 o -24 8 1 59.09 89.49 174.01 o -22 8 1 1701.88 2053.22 531.39 o -20 8 1 1674.97 1538.30 161.12 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