#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014597.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_2014597_Fobs loop_ _publ_author_name 'Gao, Yun-Ling' 'Peng, Xiao-Jun' 'Sun, Shi-Guo' 'Chen, Chang-Neng' _publ_section_title ; \m-Oxo-bis{[(6-hydroxymethyl-2-pyridylmethyl)bis(2-pyridylmethyl)amine-\k^5^N,N',N'',N''',O]iron(III)} tetrakis(perchlorate) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m13 _journal_page_last m15 _journal_volume 61 _journal_year 2005 _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 111.220 _cell_angle_gamma 90.000 _cell_length_a 24.0733 _cell_length_b 9.9223 _cell_length_c 20.5055 _exptl_crystal_F_000 2384.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file av1198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dd in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 613.78 _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 2 0 0 127946.61 140251.70 3521.69 o 4 0 0 11374.03 12006.35 227.93 o 6 0 0 6856.88 8207.18 232.72 o 8 0 0 2564.35 2683.96 84.22 o 10 0 0 1073.06 1113.17 52.60 o 12 0 0 83081.30 91337.34 1663.40 o 14 0 0 4596.37 4301.65 114.72 o 16 0 0 881.71 1027.27 57.11 o 18 0 0 599.20 587.66 97.23 o 20 0 0 2709.41 1604.63 138.68 o 22 0 0 47.92 310.30 125.40 o 24 0 0 4499.59 4656.62 240.16 o 26 0 0 660.49 1427.17 173.22 o 1 1 0 385.56 301.27 19.13 o 3 1 0 30701.96 31250.17 568.57 o 5 1 0 2586.21 2500.52 63.50 o 7 1 0 11045.80 11177.89 178.98 o 9 1 0 705.93 1126.33 50.95 o 11 1 0 279.76 365.23 88.72 o 13 1 0 4546.74 4220.44 140.12 o 15 1 0 1430.27 1379.43 147.32 o 17 1 0 1826.21 1629.40 84.21 o 19 1 0 41.19 8.54 43.95 o 21 1 0 4148.84 3833.97 224.75 o 23 1 0 1299.33 1273.64 106.29 o 25 1 0 331.21 572.79 214.13 o 0 2 0 4057.49 5760.20 171.09 o 2 2 0 2222.49 2776.99 107.86 o 4 2 0 13724.65 13848.18 261.37 o 6 2 0 4242.96 4501.24 169.76 o 8 2 0 7797.35 7735.18 172.64 o 10 2 0 109.39 85.48 87.81 o 12 2 0 25460.70 25124.65 757.17 o 14 2 0 197.05 -198.82 218.11 o 16 2 0 666.44 568.52 47.36 o 18 2 0 297.59 269.72 63.04 o 20 2 0 3449.61 3602.12 221.22 o 22 2 0 99.44 408.12 247.34 o 24 2 0 197.92 242.41 92.70 o 26 2 0 1626.08 1696.62 354.67 o 1 3 0 10093.70 13406.95 287.19 o 3 3 0 5868.41 6120.66 130.68 o 5 3 0 26486.96 22482.55 807.36 o 7 3 0 186.49 490.77 107.91 o 9 3 0 11855.92 11686.36 249.88 o 11 3 0 1458.57 1240.01 58.97 o 13 3 0 980.03 1010.02 64.95 o 15 3 0 4284.54 4508.33 190.75 o 17 3 0 8591.79 8722.57 221.86 o 19 3 0 3393.19 3592.53 488.13 o 21 3 0 2060.41 2076.35 134.98 o 23 3 0 831.85 1101.74 376.19 o 25 3 0 0.78 53.05 97.41 o 0 4 0 757.40 648.23 55.79 o 2 4 0 341.91 440.01 34.01 o 4 4 0 140.51 138.85 27.82 o 6 4 0 4631.89 4733.87 649.82 o 8 4 0 432.78 362.18 30.02 o 10 4 0 13814.01 15694.64 409.13 o 12 4 0 643.91 531.15 102.28 o 14 4 0 272.83 257.66 52.67 o 16 4 0 1984.70 2129.15 96.38 o 18 4 0 3224.92 2686.47 225.55 o 20 4 0 285.18 470.88 208.67 o 22 4 0 4495.58 4457.80 195.27 o 24 4 0 212.78 226.88 112.67 o 1 5 0 2679.60 2430.84 236.71 o 3 5 0 8627.80 9791.94 214.43 o 5 5 0 7169.80 7163.81 617.41 o 7 5 0 4890.14 4849.86 300.47 o 9 5 0 8121.53 8149.62 286.39 o 11 5 0 344.62 363.43 74.39 o 13 5 0 469.33 654.40 65.93 o 15 5 0 7235.77 7193.56 412.05 o 17 5 0 3152.45 3237.77 217.05 o 19 5 0 30.67 184.71 104.14 o 21 5 0 544.54 486.89 96.63 o 23 5 0 67.74 17.40 107.74 o 0 6 0 1344.09 1846.39 102.55 o 2 6 0 1192.15 855.17 75.45 o 4 6 0 659.27 729.01 105.47 o 6 6 0 26.39 1097.21 518.11 o 8 6 0 2127.06 2288.46 132.83 o 10 6 0 1.24 36.13 69.07 o 12 6 0 7749.27 7310.11 281.08 o 14 6 0 1469.66 1386.25 137.08 o 16 6 0 37.01 -2.13 83.95 o 18 6 0 899.34 1060.35 513.54 o 20 6 0 714.72 1029.81 143.46 o 22 6 0 175.30 516.57 326.24 o 1 7 0 4291.82 4142.33 120.60 o 3 7 0 1036.57 1246.34 67.68 o 5 7 0 4746.32 5381.66 144.83 o 7 7 0 4388.76 4049.83 185.97 o 9 7 0 7.74 5.31 68.54 o 11 7 0 489.87 724.74 120.61 o 13 7 0 5820.40 6267.63 266.20 o 15 7 0 1210.95 1067.98 132.83 o 17 7 0 390.38 416.04 136.55 o 19 7 0 1965.30 1733.75 171.09 o 21 7 0 1152.89 585.53 152.49 o 0 8 0 1619.69 1590.29 115.83 o 2 8 0 902.07 735.12 69.60 o 4 8 0 1137.80 1020.69 111.58 o 6 8 0 2661.82 2876.12 172.68 o 8 8 0 512.88 725.27 122.74 o 10 8 0 181.70 79.70 107.86 o 12 8 0 26.20 111.05 102.02 o 14 8 0 139.47 123.27 114.24 o 16 8 0 36.92 11.69 100.42 o 18 8 0 144.44 492.55 153.56 o 1 9 0 318.64 334.26 65.33 o 3 9 0 260.98 148.77 89.80 o 5 9 0 3481.26 3407.45 193.41 o 7 9 0 4628.63 5492.41 250.26 o 9 9 0 1109.32 995.72 141.87 o 11 9 0 2667.65 2190.69 170.56 o 13 9 0 58.67 162.59 129.65 o 15 9 0 83.17 48.88 127.52 o 17 9 0 360.07 128.05 159.93 o 0 10 0 559.76 544.09 120.08 o 2 10 0 4831.03 5564.67 248.13 o 4 10 0 1089.13 1131.74 146.12 o 6 10 0 29.77 290.64 106.80 o 8 10 0 1356.24 996.78 135.49 o 10 10 0 4984.63 5369.14 258.23 o 12 10 0 1020.56 574.90 147.18 o 14 10 0 1139.97 760.34 150.37 o 3 11 0 18.40 -101.48 101.48 o 5 11 0 0.29 -70.14 114.77 o 7 11 0 27.62 -62.17 122.74 o 9 11 0 49.51 -33.47 113.71 o -27 1 1 862.73 1467.02 205.10 o -25 1 1 1306.03 1690.25 259.03 o -23 1 1 1756.42 1366.36 188.89 o -21 1 1 33.81 -18.21 66.87 o -19 1 1 1.72 36.63 110.34 o -17 1 1 214.86 320.17 49.67 o -15 1 1 7610.64 7504.58 363.98 o -13 1 1 1642.86 2254.37 109.13 o -11 1 1 3210.76 3885.18 117.26 o -9 1 1 1200.43 1181.49 125.06 o -7 1 1 22933.45 22699.27 442.36 o -5 1 1 2012.09 2547.08 192.61 o -3 1 1 95828.73 114483.31 2041.09 o -1 1 1 45914.75 45854.79 1098.00 o 1 1 1 16991.02 18939.99 349.78 o 3 1 1 31850.01 31528.54 483.96 o 5 1 1 23858.31 23175.23 350.70 o 7 1 1 2612.11 2175.92 47.28 o 9 1 1 57401.53 56589.08 845.63 o 11 1 1 30216.06 33160.74 510.91 o 13 1 1 18819.45 19007.55 270.73 o 15 1 1 108.93 249.02 34.31 o 17 1 1 7708.87 7767.62 305.45 o 19 1 1 4145.96 3756.75 124.81 o 21 1 1 2727.31 2599.02 119.29 o 23 1 1 676.10 850.90 103.24 o 25 1 1 1782.34 2057.33 133.74 o -26 2 1 859.92 1264.66 730.32 o -24 2 1 21.16 763.74 384.42 o -22 2 1 283.28 630.46 203.50 o -20 2 1 184.92 57.08 52.42 o -18 2 1 147.71 163.75 61.51 o -16 2 1 1430.13 1371.04 96.10 o -14 2 1 301.53 304.76 38.63 o -12 2 1 23294.96 24676.08 1057.17 o -10 2 1 6801.74 7958.74 254.51 o -8 2 1 3371.80 3140.20 150.63 o -6 2 1 2105.14 2296.06 77.57 o -4 2 1 111239.48 116489.34 2954.75 o -2 2 1 20.66 56.27 15.41 o 0 2 1 150115.53 161461.83 2873.94 o 2 2 1 15415.27 13957.43 1113.94 o 4 2 1 2381.83 3067.38 106.08 o 6 2 1 16261.10 15854.99 248.34 o 8 2 1 1193.49 1350.58 36.59 o 10 2 1 14410.79 15383.42 281.86 o 12 2 1 10326.87 10558.61 181.76 o 14 2 1 17523.58 17454.03 367.84 o 16 2 1 2621.44 2450.84 259.66 o 18 2 1 6545.49 6158.80 164.91 o 20 2 1 658.39 820.05 164.39 o 22 2 1 58.81 139.08 119.82 o 24 2 1 1016.54 416.33 101.25 o -25 3 1 1971.66 1184.27 120.37 o -23 3 1 766.92 1173.37 128.85 o -21 3 1 585.53 714.00 260.22 o -19 3 1 20.31 -84.60 84.60 o -17 3 1 798.85 1196.06 305.25 o -15 3 1 1452.97 1525.76 234.85 o -13 3 1 1001.72 747.19 237.51 o -11 3 1 1906.04 1611.56 66.11 o -9 3 1 3480.07 3956.35 109.03 o -7 3 1 2519.71 2760.92 80.65 o -5 3 1 1549.43 1677.75 120.08 o -3 3 1 6774.60 7768.78 162.11 o -1 3 1 80118.14 78762.81 1418.12 o 1 3 1 49332.19 51354.28 935.69 o 3 3 1 24834.84 23336.09 437.93 o 5 3 1 7269.09 7126.92 288.52 o 7 3 1 10768.50 11888.29 217.24 o 9 3 1 4439.24 4119.73 117.15 o 11 3 1 554.60 649.52 39.02 o 13 3 1 31.66 -44.90 44.90 o 15 3 1 0.58 -49.44 52.34 o 17 3 1 1732.58 1512.44 197.39 o 19 3 1 3863.54 3779.15 204.08 o 21 3 1 3713.55 3751.07 200.67 o 23 3 1 2.63 -217.74 258.76 o 25 3 1 116.22 850.23 285.06 o -24 4 1 116.52 235.52 101.54 o -22 4 1 722.85 645.42 196.21 o -20 4 1 5565.67 5194.61 148.35 o -18 4 1 7423.17 6733.62 801.52 o -16 4 1 198.50 206.30 97.50 o -14 4 1 1302.47 1203.78 158.07 o -12 4 1 1994.61 1426.30 67.52 o -10 4 1 409.95 298.14 42.52 o -8 4 1 13696.56 12855.51 726.07 o -6 4 1 30864.37 31535.97 1433.54 o -4 4 1 31347.69 34076.75 639.83 o -2 4 1 142.14 219.07 38.26 o 0 4 1 14618.66 16626.85 471.29 o 2 4 1 32421.64 35247.37 659.81 o 4 4 1 5408.91 4747.24 234.85 o 6 4 1 12470.73 10902.70 326.77 o 8 4 1 4573.48 4714.06 172.81 o 10 4 1 182.06 48.49 52.60 o 12 4 1 3580.72 2723.84 223.43 o 14 4 1 15896.02 15825.62 347.69 o 16 4 1 787.81 449.18 68.30 o 18 4 1 3979.10 3752.20 265.67 o 20 4 1 423.25 417.73 115.03 o 22 4 1 226.76 303.45 99.95 o 24 4 1 42.51 -221.30 221.30 o -23 5 1 80.80 228.57 106.35 o -21 5 1 558.16 541.06 113.44 o -19 5 1 49.10 -32.96 64.82 o -17 5 1 81.03 41.02 95.64 o -15 5 1 3046.88 3080.92 114.76 o -13 5 1 2239.80 2366.27 92.80 o -11 5 1 2589.62 2288.46 132.83 o -9 5 1 168.22 294.89 72.26 o -7 5 1 8915.30 9399.58 596.16 o -5 5 1 675.13 323.76 150.63 o -3 5 1 9809.08 12064.47 255.50 o -1 5 1 1461.58 1251.20 53.66 o 1 5 1 1952.88 2198.34 72.78 o 3 5 1 2593.03 2650.50 139.74 o 5 5 1 17329.15 17887.96 360.25 o 7 5 1 113.19 140.66 31.14 o 9 5 1 377.78 266.73 68.01 o 11 5 1 6943.59 6462.10 246.54 o 13 5 1 19.16 14.70 52.12 o 15 5 1 1107.89 926.78 177.47 o 17 5 1 1775.00 1571.43 96.72 o 19 5 1 640.11 651.38 107.86 o 21 5 1 38.02 -82.62 82.62 o 23 5 1 192.03 286.84 140.16 o -22 6 1 3187.30 3026.80 139.55 o -20 6 1 1212.70 1567.21 118.16 o -18 6 1 2160.69 1799.63 151.96 o -16 6 1 20732.96 21067.96 658.32 o -14 6 1 25.88 -72.26 72.26 o -12 6 1 3253.33 3038.70 166.31 o -10 6 1 13779.70 14395.99 469.17 o -8 6 1 14800.87 16469.26 516.99 o -6 6 1 10399.48 10690.02 236.03 o -4 6 1 27411.51 28706.70 558.82 o -2 6 1 398.94 419.22 49.38 o 0 6 1 57.92 139.67 43.03 o 2 6 1 2626.93 2628.99 121.41 o 4 6 1 11593.39 10826.06 422.68 o 6 6 1 275.60 59.57 206.16 o 8 6 1 4863.33 4529.10 207.22 o 10 6 1 61.42 287.98 94.58 o 12 6 1 214.30 244.41 81.83 o 14 6 1 283.25 71.20 89.80 o 16 6 1 538.08 531.87 104.14 o 18 6 1 28.07 -15.54 185.70 o 20 6 1 359.25 413.05 98.97 o 22 6 1 58.92 -79.81 79.81 o -21 7 1 51.51 172.15 130.18 o -19 7 1 11.71 147.71 127.52 o -17 7 1 109.21 331.55 124.33 o -15 7 1 2474.31 2397.38 168.43 o -13 7 1 860.96 1048.86 122.21 o -11 7 1 4067.76 4196.48 202.97 o -9 7 1 171.36 34.01 86.08 o -7 7 1 252.50 327.30 86.08 o -5 7 1 689.51 658.81 137.35 o -3 7 1 108.60 -28.55 80.50 o -1 7 1 27.42 -36.39 36.39 o 1 7 1 8230.68 8380.88 355.73 o 3 7 1 947.03 1118.97 249.99 o 5 7 1 174.15 -17.27 64.56 o 7 7 1 5722.44 5757.01 240.69 o 9 7 1 381.30 341.12 90.86 o 11 7 1 1357.55 813.47 118.49 o 13 7 1 1290.12 1455.33 124.33 o 15 7 1 194.51 447.38 120.61 o 17 7 1 541.42 42.51 115.83 o 19 7 1 104.59 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122.21 o 5 9 1 170.52 319.86 124.86 o 7 9 1 2696.54 2812.36 175.34 o 9 9 1 725.30 684.36 119.55 o 11 9 1 2213.85 2581.23 177.47 o 13 9 1 421.73 677.98 149.84 o 15 9 1 15.22 -118.49 118.49 o -14 10 1 317.79 832.07 167.37 o -12 10 1 2.24 117.43 136.02 o -10 10 1 28.65 -107.33 107.33 o -8 10 1 311.90 331.02 134.43 o -6 10 1 1438.49 1002.10 133.37 o -4 10 1 944.05 1037.70 122.74 o -2 10 1 4590.04 4365.98 209.88 o 0 10 1 780.19 1414.86 340.59 o 2 10 1 441.43 463.86 104.67 o 4 10 1 357.84 395.31 138.15 o 6 10 1 0.43 -74.92 108.39 o 8 10 1 1.03 103.08 114.24 o 10 10 1 429.02 280.54 123.80 o 12 10 1 143.74 216.25 144.52 o -9 11 1 520.84 333.15 148.77 o -7 11 1 0.79 -103.61 123.80 o -5 11 1 1862.17 1318.77 151.43 o -3 11 1 1021.90 1139.71 144.52 o 3 11 1 68.69 -114.77 114.77 o 5 11 1 458.76 563.75 151.43 o 7 11 1 2246.03 2500.46 187.56 o 9 11 1 1489.85 1482.42 177.47 o -26 0 2 5817.64 6264.44 286.39 o -24 0 2 2192.78 2366.57 173.22 o -22 0 2 800.02 471.29 113.71 o -20 0 2 2664.73 2361.25 149.31 o -18 0 2 2115.33 2365.50 143.46 o -16 0 2 1397.85 1359.24 111.58 o -14 0 2 9186.20 8285.27 554.71 o -12 0 2 44077.49 44925.02 837.84 o -10 0 2 387.07 482.38 41.98 o -8 0 2 49893.21 50450.11 920.60 o -6 0 2 18752.95 22420.16 1009.27 o -4 0 2 12862.36 14007.06 260.56 o -2 0 2 38450.29 47678.39 850.94 o 0 0 2 5037.80 5085.41 140.80 o 2 0 2 69994.17 72420.42 1830.98 o 4 0 2 14617.33 15505.95 412.32 o 6 0 2 18385.56 17251.38 461.73 o 8 0 2 88.10 184.92 77.57 o 10 0 2 5339.70 5426.13 131.03 o 12 0 2 4295.52 4390.93 115.82 o 14 0 2 21468.08 21677.04 730.32 o 16 0 2 1091.54 991.79 141.87 o 18 0 2 8623.69 9117.71 339.52 o 20 0 2 3413.52 2658.80 172.68 o 22 0 2 648.65 581.81 145.05 o 24 0 2 2305.11 2344.25 181.72 o -27 1 2 50.07 709.42 278.15 o -25 1 2 102.91 200.97 261.68 o -23 1 2 1942.99 1858.77 111.02 o -21 1 2 916.68 544.28 355.99 o -19 1 2 333.11 135.71 93.50 o -17 1 2 4992.34 4753.45 110.88 o -15 1 2 148.45 313.72 75.54 o -13 1 2 1295.93 1345.16 38.24 o -11 1 2 985.77 1090.66 76.31 o -9 1 2 854.12 817.57 51.49 o -7 1 2 19240.45 20653.36 316.27 o -5 1 2 47711.68 51835.39 938.53 o -3 1 2 297.67 427.98 13.48 o -1 1 2 12960.96 12549.54 331.82 o 1 1 2 2832.97 3607.56 78.70 o 3 1 2 3508.81 4083.48 71.16 o 5 1 2 56256.43 59113.39 968.65 o 7 1 2 2194.19 2283.92 71.83 o 9 1 2 6611.56 6429.52 118.06 o 11 1 2 17803.99 18563.78 410.65 o 13 1 2 11060.68 11896.10 244.88 o 15 1 2 4186.30 3782.16 93.07 o 17 1 2 1177.83 1390.92 140.79 o 19 1 2 208.70 70.29 126.19 o 21 1 2 28.63 290.96 91.54 o 23 1 2 649.82 854.65 314.02 o 25 1 2 89.60 157.70 162.59 o -26 2 2 2486.13 1957.69 417.63 o -24 2 2 1868.56 1775.66 299.14 o -22 2 2 17.73 -214.94 398.24 o -20 2 2 25.59 39.72 95.15 o -18 2 2 7381.30 7218.38 154.78 o -16 2 2 1261.06 1230.85 74.95 o -14 2 2 3647.43 3661.49 99.05 o -12 2 2 120.12 -31.27 118.75 o -10 2 2 10767.93 11551.92 306.31 o -8 2 2 4271.64 4998.59 157.28 o -6 2 2 24600.40 25930.26 489.26 o -4 2 2 2641.67 2250.23 59.78 o -2 2 2 9455.37 10682.84 400.10 o 0 2 2 3086.82 3211.65 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