#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223078.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_2223078_Fobs loop_ _publ_author_name 'Li, Hai-Yan' 'Wang, Li-Jun' 'Hou, Jian' 'Zeng, Qing-Fu' _publ_section_title ; Bis(2-benzyliminomethyl-4,6-dihydroselenophenolato)iron(II) ; _journal_coeditor_code HB5048 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1112 _journal_volume 65 _journal_year 2009 _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 102.435 _cell_angle_gamma 90.000 _cell_length_a 10.6065 _cell_length_b 6.1055 _cell_length_c 20.7125 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7436 _[local]_cod_data_source_file hb5048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.55 _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 1 0 0 11970.66 11975.49 369.65 o 3 0 0 5913.06 6414.37 153.34 o 4 0 0 25040.07 26359.02 616.24 o 5 0 0 680.22 578.97 24.19 o 6 0 0 3277.00 3222.23 85.69 o 7 0 0 2713.74 2857.09 79.44 o 8 0 0 16711.22 16628.16 398.39 o 9 0 0 152.18 141.93 33.53 o 10 0 0 6178.67 5731.95 206.66 o 11 0 0 132.38 174.69 38.21 o 12 0 0 264.54 262.03 49.13 o 13 0 0 1108.12 1097.26 81.11 o 1 1 0 6437.35 7063.30 157.35 o 2 1 0 40910.39 40827.74 698.40 o 3 1 0 12546.32 12216.30 191.31 o 4 1 0 2357.98 2287.36 48.18 o 5 1 0 1146.85 1214.86 62.13 o 6 1 0 7263.20 7435.37 129.17 o 7 1 0 3342.03 3322.08 114.54 o 8 1 0 1802.89 1697.96 110.15 o 9 1 0 3.43 21.48 16.58 o 10 1 0 859.04 902.84 43.32 o 11 1 0 1222.72 1239.99 57.71 o 12 1 0 844.83 843.24 48.80 o 13 1 0 21.36 27.00 29.87 o 0 2 0 224.81 253.45 24.96 o 1 2 0 32696.68 33236.71 573.92 o 2 2 0 272.71 260.27 12.35 o 3 2 0 104.10 122.76 11.35 o 4 2 0 13585.54 13803.87 218.24 o 5 2 0 7157.12 6731.64 111.08 o 6 2 0 795.45 769.26 23.15 o 7 2 0 832.47 805.13 31.24 o 8 2 0 363.76 396.00 23.84 o 9 2 0 5576.46 5156.87 112.40 o 10 2 0 42.07 25.88 19.78 o 11 2 0 608.23 586.32 33.95 o 12 2 0 1242.91 1200.85 58.13 o 13 2 0 53.88 165.33 52.25 o 1 3 0 5011.17 4763.71 154.12 o 2 3 0 942.68 945.65 41.84 o 3 3 0 7037.21 7092.50 131.09 o 4 3 0 44.59 68.82 11.03 o 5 3 0 470.56 443.16 17.07 o 6 3 0 1008.06 957.50 24.73 o 7 3 0 4144.24 3938.53 65.53 o 8 3 0 124.98 125.43 20.64 o 9 3 0 5.00 15.98 19.99 o 10 3 0 713.83 666.53 36.96 o 11 3 0 726.32 725.19 42.85 o 12 3 0 58.26 18.77 27.18 o 0 4 0 7444.37 6636.59 239.42 o 1 4 0 211.23 215.70 19.68 o 2 4 0 2114.48 2149.42 53.15 o 3 4 0 1788.43 1724.87 45.07 o 4 4 0 1497.05 1530.24 37.05 o 5 4 0 670.68 635.30 25.36 o 6 4 0 43.13 42.78 15.36 o 7 4 0 10.28 4.89 15.82 o 8 4 0 1004.73 974.90 31.77 o 9 4 0 59.89 45.23 21.42 o 10 4 0 866.51 976.45 61.34 o 11 4 0 282.65 275.50 54.59 o 12 4 0 21.23 87.34 67.07 o 1 5 0 58.04 59.30 21.33 o 2 5 0 3915.86 3897.93 119.54 o 3 5 0 511.08 573.47 42.06 o 4 5 0 294.91 328.51 22.92 o 5 5 0 1.55 5.48 18.34 o 6 5 0 1602.82 1543.91 43.06 o 7 5 0 26.20 -16.61 22.22 o 8 5 0 332.26 353.72 46.40 o 9 5 0 48.02 47.46 39.42 o 10 5 0 127.60 133.95 51.47 o 11 5 0 45.05 10.92 69.41 o 0 6 0 619.70 725.52 48.93 o 1 6 0 1257.16 1382.45 62.02 o 2 6 0 320.51 329.57 28.37 o 3 6 0 10.45 22.48 37.30 o 4 6 0 91.05 92.67 39.95 o 5 6 0 101.53 63.43 40.07 o 6 6 0 157.51 206.22 47.96 o 7 6 0 481.76 501.00 57.89 o 8 6 0 35.15 1.28 44.50 o 9 6 0 315.61 356.39 83.44 o 2 7 0 141.26 189.51 65.51 o 3 7 0 340.87 484.18 62.39 o 4 7 0 16.09 31.23 48.52 o 5 7 0 25.71 20.76 51.06 o 6 7 0 1.62 -46.69 47.51 o 7 7 0 120.92 126.34 81.89 o -13 1 1 8.56 5.42 28.85 o -12 1 1 10.65 14.79 28.95 o -11 1 1 158.04 132.33 27.86 o -10 1 1 201.83 210.30 26.87 o -9 1 1 470.13 472.19 25.07 o -8 1 1 2263.12 1997.64 55.24 o -7 1 1 5275.52 5147.69 106.58 o -6 1 1 2312.09 2206.23 44.22 o -5 1 1 39.96 79.04 8.89 o -4 1 1 198.97 232.84 20.12 o -3 1 1 10234.96 11211.26 195.49 o -2 1 1 8627.64 9178.24 160.05 o -1 1 1 1794.74 1956.03 47.09 o 0 1 1 3855.74 3496.10 114.64 o 1 1 1 3081.98 3022.91 59.36 o 2 1 1 14720.04 14482.88 225.44 o 3 1 1 26314.87 26607.67 412.10 o 4 1 1 168.16 179.92 21.84 o 5 1 1 2137.68 2369.47 46.25 o 6 1 1 12.73 21.81 9.01 o 7 1 1 12.11 8.62 12.50 o 8 1 1 159.33 212.09 27.95 o 9 1 1 18.45 40.92 17.27 o 10 1 1 269.47 268.91 23.94 o 11 1 1 437.70 461.01 37.49 o 12 1 1 312.84 365.33 86.95 o 13 1 1 65.97 104.66 30.33 o -13 2 1 2.39 35.87 46.79 o -12 2 1 6.02 49.82 27.98 o -11 2 1 9.36 -3.01 20.96 o -10 2 1 16.30 34.99 19.96 o -9 2 1 35.17 60.53 19.04 o -8 2 1 160.80 205.76 27.05 o -7 2 1 172.40 201.52 14.60 o -6 2 1 65.65 103.38 15.65 o -5 2 1 741.05 785.89 57.58 o -4 2 1 1151.41 1169.00 24.82 o -3 2 1 21.33 47.50 7.14 o -2 2 1 276.61 305.89 13.62 o -1 2 1 2490.21 2600.68 102.35 o 0 2 1 628.67 548.69 56.54 o 1 2 1 189.85 270.20 29.94 o 2 2 1 57.29 77.78 11.14 o 3 2 1 127.02 163.71 21.22 o 4 2 1 551.51 578.58 47.05 o 5 2 1 2264.52 2203.71 50.88 o 6 2 1 47.65 97.77 30.40 o 7 2 1 79.62 94.91 15.90 o 8 2 1 85.20 77.90 18.32 o 9 2 1 57.94 57.79 20.17 o 10 2 1 266.81 245.63 24.92 o 11 2 1 0.82 37.81 31.71 o 12 2 1 0.66 7.28 30.05 o 13 2 1 0.52 -25.74 44.45 o -12 3 1 127.38 127.53 28.94 o -11 3 1 10.12 33.09 25.41 o -10 3 1 674.21 710.26 46.00 o -9 3 1 777.27 682.59 35.24 o -8 3 1 1154.27 1127.02 50.73 o -7 3 1 1572.03 1546.06 34.29 o -6 3 1 526.29 548.64 19.86 o -5 3 1 701.90 676.29 22.40 o -4 3 1 127.01 146.88 41.97 o -3 3 1 116.21 105.51 12.46 o -2 3 1 657.63 777.38 25.87 o -1 3 1 13.08 34.35 11.59 o 0 3 1 4658.83 4338.33 113.59 o 1 3 1 5217.83 5309.59 102.70 o 2 3 1 11375.50 11489.28 262.50 o 3 3 1 6850.31 6829.48 113.51 o 4 3 1 1191.28 1084.96 27.18 o 5 3 1 114.77 91.31 13.12 o 6 3 1 224.59 218.77 17.51 o 7 3 1 79.79 95.01 15.71 o 8 3 1 0.07 1.19 18.89 o 9 3 1 199.06 163.11 23.75 o 10 3 1 903.73 836.89 40.76 o 11 3 1 358.80 357.60 32.73 o 12 3 1 161.36 199.32 42.14 o -12 4 1 34.98 -5.46 63.17 o -11 4 1 14.77 7.72 45.62 o -10 4 1 56.43 63.09 24.00 o -9 4 1 344.39 317.77 22.72 o -8 4 1 1.67 -5.74 15.44 o -7 4 1 0.08 12.96 16.60 o -6 4 1 226.28 261.48 19.73 o -5 4 1 503.79 516.74 23.35 o -4 4 1 314.59 347.45 21.49 o -3 4 1 200.54 217.02 18.40 o -2 4 1 1183.07 1149.47 33.99 o -1 4 1 2153.03 2051.13 109.53 o 0 4 1 3357.11 3388.12 102.84 o 1 4 1 1465.83 1422.07 41.09 o 2 4 1 74.61 87.69 13.91 o 3 4 1 148.03 194.88 24.29 o 4 4 1 1293.28 1315.49 33.65 o 5 4 1 778.26 734.70 28.82 o 6 4 1 14.42 22.51 20.04 o 7 4 1 22.33 14.45 15.93 o 8 4 1 387.67 377.39 23.08 o 9 4 1 185.75 202.84 37.53 o 10 4 1 29.82 73.72 36.08 o 11 4 1 14.30 -14.82 35.56 o 12 4 1 35.18 72.53 69.41 o -11 5 1 46.92 -47.57 67.85 o -10 5 1 49.28 74.80 42.53 o -9 5 1 471.88 465.03 48.03 o -8 5 1 621.99 667.38 37.08 o -7 5 1 229.54 243.30 31.40 o -6 5 1 197.79 213.63 22.80 o -5 5 1 0.42 6.64 17.90 o -4 5 1 54.13 53.52 18.91 o -3 5 1 2.36 21.80 24.44 o -2 5 1 22.59 18.68 19.85 o -1 5 1 587.36 603.08 28.11 o 0 5 1 923.88 993.00 34.45 o 1 5 1 1697.47 1702.78 56.17 o 2 5 1 826.64 870.80 32.88 o 3 5 1 329.14 374.41 22.88 o 4 5 1 492.44 505.71 25.43 o 5 5 1 93.48 109.62 22.39 o 6 5 1 177.25 189.26 38.30 o 7 5 1 28.29 7.64 33.86 o 8 5 1 8.07 2.52 35.74 o 9 5 1 268.50 243.82 45.61 o 10 5 1 22.28 18.91 40.86 o -9 6 1 63.02 100.60 75.65 o -8 6 1 3.59 25.91 41.41 o -7 6 1 84.00 76.78 45.68 o -6 6 1 105.36 154.12 55.37 o -5 6 1 152.11 183.46 47.18 o -4 6 1 213.76 268.42 37.72 o -3 6 1 103.91 66.89 23.42 o -2 6 1 425.67 527.10 31.98 o -1 6 1 852.51 907.54 34.69 o 0 6 1 1066.41 1030.15 40.81 o 1 6 1 120.84 146.62 37.39 o 2 6 1 16.83 34.78 36.75 o 3 6 1 308.03 307.91 46.05 o 4 6 1 95.60 95.97 39.43 o 5 6 1 28.06 12.40 40.46 o 6 6 1 65.40 9.93 41.90 o 7 6 1 82.33 66.42 44.94 o 8 6 1 51.38 37.39 45.06 o 9 6 1 25.71 40.55 70.97 o -7 7 1 113.29 147.77 59.49 o -6 7 1 3.65 -16.46 51.80 o -5 7 1 46.34 23.35 48.80 o -4 7 1 111.14 182.49 71.75 o -3 7 1 2.76 1.56 63.95 o -2 7 1 4.62 -32.75 60.83 o 1 7 1 80.71 28.07 67.85 o 2 7 1 77.84 4.00 43.71 o 3 7 1 326.12 411.64 110.74 o 4 7 1 61.64 121.82 51.52 o 5 7 1 50.57 38.18 51.06 o 6 7 1 16.74 82.74 63.95 o 7 7 1 6.67 -38.99 73.31 o -13 0 2 403.64 366.53 55.37 o -12 0 2 21.36 4.68 35.09 o -11 0 2 1011.82 969.36 65.51 o -10 0 2 998.05 980.28 62.39 o -9 0 2 759.00 797.01 53.81 o -8 0 2 8194.91 7958.85 198.16 o -7 0 2 14280.13 13401.81 321.44 o -6 0 2 0.29 -1.82 10.74 o -5 0 2 22738.82 23270.41 545.29 o -4 0 2 180.11 128.68 16.38 o -3 0 2 2180.60 2178.14 75.65 o -2 0 2 860.12 1124.00 27.09 o -1 0 2 5594.89 6715.35 209.00 o 0 0 2 7175.79 6660.76 210.56 o 1 0 2 4113.62 3643.49 114.64 o 2 0 2 9832.40 9731.00 228.73 o 3 0 2 27732.94 28299.54 657.98 o 4 0 2 4.84 8.79 8.99 o 5 0 2 8781.11 8525.46 206.19 o 6 0 2 6903.28 6915.76 240.59 o 7 0 2 1300.50 1390.33 48.61 o 8 0 2 2602.95 2500.32 75.16 o 9 0 2 33.62 42.11 29.63 o 10 0 2 196.88 191.84 35.87 o 11 0 2 865.25 768.94 63.17 o 12 0 2 249.59 339.24 53.03 o 13 0 2 847.18 879.68 77.21 o -13 1 2 291.67 325.37 40.55 o -12 1 2 1095.38 1024.17 52.00 o -11 1 2 618.62 634.69 40.53 o -10 1 2 15.29 11.87 19.83 o -9 1 2 907.30 786.32 37.00 o -8 1 2 2479.08 2341.20 118.94 o -7 1 2 3673.62 3757.38 81.41 o -6 1 2 740.24 845.30 46.04 o -5 1 2 48.62 98.06 9.40 o -4 1 2 6575.60 6396.81 115.27 o -3 1 2 8495.88 9449.50 166.08 o -2 1 2 1095.16 1508.13 143.95 o -1 1 2 24.85 25.33 4.32 o 0 1 2 2085.32 1953.11 224.21 o 1 1 2 6110.08 6388.70 118.19 o 2 1 2 35.15 59.68 4.82 o 3 1 2 4071.88 3978.68 132.10 o 4 1 2 1425.15 1440.36 30.49 o 5 1 2 3308.46 3349.67 62.31 o 6 1 2 2368.33 2293.80 77.33 o 7 1 2 2032.47 1850.25 47.47 o 8 1 2 770.97 748.14 31.40 o 9 1 2 1453.55 1473.35 46.70 o 10 1 2 431.15 467.95 29.54 o 11 1 2 683.87 704.59 76.82 o 12 1 2 16.63 56.56 28.84 o 13 1 2 21.60 77.99 46.01 o -13 2 2 9.00 19.50 45.23 o -12 2 2 130.33 154.30 35.87 o -11 2 2 1043.86 997.03 44.20 o -10 2 2 829.01 757.99 35.74 o -9 2 2 1488.52 1398.28 45.48 o -8 2 2 100.55 81.41 18.51 o -7 2 2 322.19 308.91 16.33 o -6 2 2 12212.41 11391.75 204.06 o -5 2 2 670.95 676.12 22.13 o -4 2 2 15860.03 17182.72 352.32 o -3 2 2 1821.89 1682.76 32.18 o -2 2 2 6532.92 6841.57 124.35 o -1 2 2 1305.41 1309.19 27.28 o 0 2 2 11312.85 11466.15 228.09 o 1 2 2 0.19 19.01 5.87 o 2 2 2 13864.51 13948.28 200.65 o 3 2 2 2829.01 2741.76 43.66 o 4 2 2 21304.87 20646.87 296.09 o 5 2 2 3682.75 3807.17 60.76 o 6 2 2 1048.11 974.08 31.95 o 7 2 2 1462.67 1326.86 40.12 o 8 2 2 2263.09 2182.14 56.92 o 9 2 2 829.01 701.27 33.98 o 10 2 2 187.52 213.18 25.04 o 11 2 2 28.28 21.17 24.66 o 12 2 2 1295.20 1236.76 58.16 o -12 3 2 333.74 304.36 32.87 o -11 3 2 92.56 126.60 26.97 o -10 3 2 44.82 40.60 22.80 o -9 3 2 261.14 245.05 26.39 o -8 3 2 1853.15 1827.43 39.34 o -7 3 2 545.46 563.89 21.50 o -6 3 2 494.88 532.24 39.73 o -5 3 2 138.31 162.76 30.89 o -4 3 2 4568.35 4525.92 157.80 o -3 3 2 355.36 340.77 19.02 o -2 3 2 5531.46 5951.14 100.99 o -1 3 2 272.05 335.43 20.24 o 0 3 2 2749.50 2516.49 72.21 o 1 3 2 1141.90 1250.58 77.67 o 2 3 2 8160.98 7884.50 296.83 o 3 3 2 148.23 187.77 16.32 o 4 3 2 952.08 1023.67 73.95 o 5 3 2 547.91 495.69 21.55 o 6 3 2 2057.96 1876.47 37.13 o 7 3 2 3.58 26.72 18.80 o 8 3 2 85.63 85.17 20.20 o 9 3 2 221.25 258.63 26.40 o 10 3 2 876.16 822.31 40.26 o 11 3 2 229.64 203.19 50.69 o 12 3 2 6.08 -43.67 61.61 o -12 4 2 17.78 11.70 64.73 o -11 4 2 60.08 57.24 25.64 o -10 4 2 781.87 754.50 37.25 o -9 4 2 45.68 32.46 18.28 o -8 4 2 141.97 153.33 18.84 o -7 4 2 1916.65 1935.25 51.33 o -6 4 2 587.85 546.49 27.80 o -5 4 2 7244.35 7181.32 138.26 o -4 4 2 335.91 383.12 22.39 o -3 4 2 2.68 3.46 14.31 o -2 4 2 595.85 603.14 31.20 o -1 4 2 3760.66 3562.25 79.17 o 0 4 2 80.31 108.83 18.01 o 1 4 2 46.38 87.26 13.64 o 2 4 2 661.57 700.60 36.02 o 3 4 2 12466.02 12504.44 203.35 o 4 4 2 638.36 627.38 24.12 o 5 4 2 3079.61 2940.14 104.91 o 6 4 2 1038.07 1002.05 30.26 o 7 4 2 407.30 440.78 64.01 o 8 4 2 264.69 286.03 37.45 o 9 4 2 85.38 106.02 37.82 o 10 4 2 22.32 33.04 34.09 o 11 4 2 333.78 237.08 69.41 o -11 5 2 145.59 144.27 76.43 o -10 5 2 7.73 41.39 28.44 o -9 5 2 251.47 297.96 31.70 o -8 5 2 8.50 14.77 21.50 o -7 5 2 683.55 742.86 33.16 o -6 5 2 73.61 64.62 20.63 o -5 5 2 2133.78 2168.84 52.28 o -4 5 2 811.65 767.97 35.72 o -3 5 2 3855.32 3915.73 164.35 o -2 5 2 85.92 94.02 23.79 o -1 5 2 3.61 -11.89 16.90 o 0 5 2 41.65 32.32 17.81 o 1 5 2 4424.75 4454.99 76.05 o 2 5 2 5.10 -2.97 15.74 o 3 5 2 25.71 42.72 20.30 o 4 5 2 112.65 117.49 31.68 o 5 5 2 2550.59 2523.47 119.71 o 6 5 2 26.45 31.55 41.72 o 7 5 2 304.19 345.81 44.07 o 8 5 2 13.51 35.04 36.28 o 9 5 2 94.42 27.79 37.62 o 10 5 2 51.69 92.02 66.29 o -9 6 2 291.53 331.90 53.96 o -8 6 2 205.23 336.18 54.77 o -7 6 2 135.77 129.95 45.14 o -6 6 2 779.34 885.85 65.45 o -5 6 2 18.95 17.79 23.92 o -4 6 2 47.27 49.43 24.02 o -3 6 2 1.47 10.53 25.24 o -2 6 2 44.12 44.74 26.55 o -1 6 2 1080.86 1093.17 49.61 o 0 6 2 1.07 8.19 33.09 o 1 6 2 152.13 139.59 37.30 o 2 6 2 888.86 932.40 60.71 o 3 6 2 14.76 17.80 35.41 o 4 6 2 427.10 446.06 50.14 o 5 6 2 11.56 -7.83 39.36 o 6 6 2 121.71 141.41 46.16 o 7 6 2 512.32 515.00 55.42 o 8 6 2 12.13 40.52 43.08 o 9 6 2 140.39 48.35 71.75 o -7 7 2 8.88 -74.09 74.09 o -6 7 2 22.33 12.48 74.09 o -5 7 2 67.13 79.55 72.53 o -4 7 2 525.44 620.77 88.90 o -3 7 2 61.46 42.89 66.29 o -2 7 2 365.06 400.07 77.21 o -1 7 2 77.56 28.85 56.15 o 0 7 2 231.12 222.13 45.63 o 1 7 2 76.68 -19.85 66.29 o 2 7 2 495.06 487.49 137.64 o 3 7 2 96.02 97.40 59.66 o 4 7 2 10.49 -21.08 46.65 o 5 7 2 24.66 62.43 51.13 o 6 7 2 303.09 365.47 60.06 o -13 1 3 251.19 289.11 42.11 o -12 1 3 91.21 102.41 30.80 o -11 1 3 234.36 230.67 31.58 o -10 1 3 35.98 48.37 22.59 o -9 1 3 64.70 60.29 17.12 o 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