#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018685.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_2018685_Fobs loop_ _publ_author_name 'Yu, Fan' _publ_section_title ; Magnetic properties of a mononuclear iron(II) complex with a typical FeN~6~ coordination octahedron ; _journal_coeditor_code WQ3016 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m287 _journal_page_last m290 _journal_volume 68 _journal_year 2012 _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 95.293 _cell_angle_gamma 90.000 _cell_length_a 12.2292 _cell_length_b 11.8350 _cell_length_c 16.9729 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wq3016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.65 _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 28370.11 27631.90 183.64 o 3 0 0 27097.28 25487.20 369.43 o 4 0 0 173.92 165.89 35.87 o 5 0 0 16532.83 16572.96 173.60 o 6 0 0 1367.36 1414.84 52.96 o 7 0 0 2837.87 2731.66 99.71 o 8 0 0 8518.67 9043.40 532.27 o 9 0 0 90.00 80.70 42.79 o 10 0 0 266.68 428.18 53.86 o 11 0 0 478.04 690.62 120.52 o 12 0 0 74.16 108.77 98.99 o 13 0 0 214.09 323.08 109.04 o 14 0 0 53.00 31.38 101.87 o 15 0 0 136.39 184.74 110.47 o 1 1 0 21523.22 20227.16 433.28 o 2 1 0 3621.12 3493.68 128.20 o 3 1 0 9794.70 9197.43 245.33 o 4 1 0 154.14 181.00 37.42 o 5 1 0 2301.06 2281.10 192.25 o 6 1 0 757.88 745.34 28.48 o 7 1 0 1141.09 1150.43 47.21 o 8 1 0 952.90 952.57 36.11 o 9 1 0 25.69 41.89 23.39 o 10 1 0 15.91 30.64 43.66 o 11 1 0 591.76 672.33 73.66 o 12 1 0 150.56 193.15 71.83 o 13 1 0 282.18 332.86 79.83 o 14 1 0 2.27 0.01 78.62 o 0 2 0 4416.01 4174.10 61.70 o 1 2 0 3911.53 4394.52 57.51 o 2 2 0 4572.99 4440.29 41.58 o 3 2 0 808.59 780.22 29.78 o 4 2 0 504.03 554.75 49.43 o 5 2 0 2995.65 2901.79 84.93 o 6 2 0 4177.53 3459.92 205.16 o 7 2 0 278.43 276.48 23.38 o 8 2 0 5460.37 5063.49 212.71 o 9 2 0 862.72 829.25 51.33 o 10 2 0 145.16 113.87 32.28 o 11 2 0 1914.84 1885.17 81.77 o 12 2 0 57.92 52.13 69.49 o 13 2 0 616.67 559.99 87.72 o 14 2 0 160.86 123.92 76.01 o 1 3 0 5.91 15.70 14.60 o 2 3 0 51.09 44.91 17.03 o 3 3 0 2.66 11.49 13.44 o 4 3 0 318.68 344.47 46.63 o 5 3 0 1294.76 1223.67 58.93 o 6 3 0 597.68 589.75 83.21 o 7 3 0 825.19 872.83 98.99 o 8 3 0 443.30 422.76 62.24 o 9 3 0 258.88 367.69 62.24 o 10 3 0 5.16 27.61 34.68 o 11 3 0 0.10 28.65 59.58 o 12 3 0 403.01 572.09 63.03 o 13 3 0 260.40 335.97 114.78 o 14 3 0 4.92 7.78 79.59 o 0 4 0 9786.21 9982.10 329.98 o 1 4 0 2552.03 2410.23 42.03 o 2 4 0 506.74 466.76 23.11 o 3 4 0 6295.94 5941.94 63.38 o 4 4 0 32.52 43.40 13.28 o 5 4 0 2724.47 2439.30 136.30 o 6 4 0 1298.23 1374.55 110.47 o 7 4 0 25.75 9.95 78.91 o 8 4 0 2085.58 2098.75 130.56 o 9 4 0 221.29 297.54 65.14 o 10 4 0 518.24 516.85 72.70 o 11 4 0 605.18 640.08 81.88 o 12 4 0 23.41 19.36 63.70 o 13 4 0 482.07 503.30 91.15 o 14 4 0 341.90 379.41 89.78 o 1 5 0 200.16 217.28 19.85 o 2 5 0 287.05 323.15 18.23 o 3 5 0 15.74 17.71 21.63 o 4 5 0 136.15 161.83 21.74 o 5 5 0 1044.95 1200.10 76.76 o 6 5 0 2217.62 2250.53 130.56 o 7 5 0 2.48 24.31 52.18 o 8 5 0 687.37 682.42 82.50 o 9 5 0 29.07 86.54 61.36 o 10 5 0 0.97 9.29 58.81 o 11 5 0 147.84 182.50 67.41 o 12 5 0 36.33 41.89 71.26 o 13 5 0 9.69 16.33 58.51 o 14 5 0 287.69 256.49 89.12 o 0 6 0 6726.53 6582.44 114.80 o 1 6 0 663.12 613.20 22.65 o 2 6 0 19.12 36.07 11.37 o 3 6 0 3607.15 3516.61 60.70 o 4 6 0 14.22 30.27 27.26 o 5 6 0 235.81 218.27 24.18 o 6 6 0 70.84 55.70 55.55 o 7 6 0 11.38 33.61 57.80 o 8 6 0 480.12 457.63 70.46 o 9 6 0 67.04 69.59 64.41 o 10 6 0 15.27 12.24 63.94 o 11 6 0 53.07 50.28 68.21 o 12 6 0 14.48 55.54 70.07 o 13 6 0 0.75 41.14 75.91 o 1 7 0 350.35 337.31 28.14 o 2 7 0 744.00 610.91 44.82 o 3 7 0 154.83 159.30 32.79 o 4 7 0 42.40 65.66 29.60 o 5 7 0 1.28 10.02 25.24 o 6 7 0 140.67 147.58 30.50 o 7 7 0 3.54 0.33 57.54 o 8 7 0 0.93 31.28 62.88 o 9 7 0 1.41 24.47 62.02 o 10 7 0 53.19 64.67 66.39 o 11 7 0 0.58 17.02 68.79 o 12 7 0 47.42 0.68 74.03 o 13 7 0 126.46 109.14 77.80 o 0 8 0 3328.43 3340.37 96.76 o 1 8 0 29.90 64.79 38.37 o 2 8 0 1293.56 1264.39 41.41 o 3 8 0 111.96 119.42 21.36 o 4 8 0 0.45 1.94 32.91 o 5 8 0 151.92 181.07 33.24 o 6 8 0 85.06 148.46 62.38 o 7 8 0 75.62 139.85 64.72 o 8 8 0 0.18 18.05 59.97 o 9 8 0 156.06 155.32 68.56 o 10 8 0 97.95 122.94 68.90 o 11 8 0 0.27 38.38 70.82 o 12 8 0 38.08 11.26 69.21 o 1 9 0 3457.87 3421.04 94.94 o 2 9 0 240.86 207.90 43.15 o 3 9 0 0.60 8.95 37.77 o 4 9 0 348.48 375.07 53.52 o 5 9 0 671.09 616.19 47.22 o 6 9 0 0.90 8.54 61.48 o 7 9 0 288.16 359.64 71.83 o 8 9 0 34.51 71.40 67.79 o 9 9 0 20.43 11.37 66.16 o 10 9 0 6.56 106.67 73.53 o 11 9 0 58.18 0.69 72.85 o 0 10 0 265.80 212.58 55.75 o 1 10 0 379.03 382.52 50.80 o 2 10 0 501.79 480.49 49.49 o 3 10 0 10.49 23.81 39.76 o 4 10 0 682.88 675.94 68.60 o 5 10 0 6.79 0.09 61.01 o 6 10 0 586.53 496.11 77.56 o 7 10 0 11.70 29.80 69.21 o 8 10 0 4.63 0.19 73.04 o 9 10 0 98.88 138.53 76.50 o 10 10 0 3.82 20.76 75.33 o 1 11 0 6.67 18.49 42.53 o 2 11 0 319.84 322.65 50.29 o 3 11 0 131.07 149.42 42.83 o 4 11 0 175.92 216.93 65.83 o 5 11 0 283.01 221.63 72.37 o 6 11 0 113.28 138.06 70.07 o 7 11 0 180.73 174.05 75.99 o 8 11 0 90.67 103.03 74.43 o 9 11 0 1.27 34.93 72.70 o 0 12 0 3031.20 2727.83 172.17 o 1 12 0 604.84 639.51 60.10 o 2 12 0 1376.96 1422.26 74.35 o 3 12 0 1049.10 1099.14 96.84 o 4 12 0 39.34 89.73 66.50 o 5 12 0 654.37 822.89 91.30 o 6 12 0 189.48 117.32 71.26 o 7 12 0 121.10 194.84 73.87 o 8 12 0 234.29 288.42 87.22 o 1 13 0 342.30 268.33 70.87 o 2 13 0 750.42 787.19 83.04 o 3 13 0 8.08 18.47 101.87 o 4 13 0 474.93 549.83 81.44 o 5 13 0 163.71 240.90 77.62 o 6 13 0 1.30 5.70 74.80 o 0 14 0 682.91 702.83 121.95 o 1 14 0 282.15 239.65 73.40 o 2 14 0 142.18 172.44 114.78 o 3 14 0 560.84 426.46 127.69 o 4 14 0 18.99 0.08 104.73 o -15 1 1 0.90 4.79 79.59 o -14 1 1 27.84 83.47 94.69 o -13 1 1 39.79 0.07 68.63 o -12 1 1 22.35 0.03 64.41 o -11 1 1 2.16 11.46 45.24 o -10 1 1 623.34 514.44 33.19 o -9 1 1 199.96 227.67 30.10 o -8 1 1 54.09 38.68 34.07 o -7 1 1 84.88 69.14 33.86 o -6 1 1 4.63 21.13 38.44 o -5 1 1 273.07 195.41 68.87 o -4 1 1 7633.06 7830.01 105.99 o -3 1 1 6493.39 6377.47 93.38 o -2 1 1 384.83 343.46 22.72 o -1 1 1 12611.80 12203.17 127.69 o 1 1 1 1968.26 2225.63 49.59 o 2 1 1 999.77 983.05 21.50 o 3 1 1 1161.27 1142.86 51.22 o 4 1 1 724.64 751.21 27.30 o 5 1 1 1463.12 1405.84 31.00 o 6 1 1 61.34 52.06 16.12 o 7 1 1 1787.81 1829.57 38.53 o 8 1 1 11.32 9.65 19.81 o 9 1 1 44.02 78.12 34.16 o 10 1 1 0.77 32.16 43.15 o 11 1 1 307.62 379.87 53.14 o 12 1 1 33.44 73.77 70.82 o 13 1 1 29.96 31.62 73.29 o 14 1 1 7.93 0.06 79.83 o -14 2 1 47.45 64.08 76.55 o -13 2 1 4.74 4.38 73.97 o -12 2 1 66.22 101.69 70.46 o -11 2 1 764.08 865.11 66.08 o -10 2 1 2.72 32.79 33.09 o -9 2 1 55.79 93.04 23.91 o -8 2 1 533.00 578.69 51.69 o -7 2 1 523.69 506.95 47.34 o -6 2 1 789.81 740.11 38.02 o -5 2 1 113.97 104.46 35.87 o -4 2 1 3.52 11.84 16.56 o -3 2 1 2535.60 2575.94 163.64 o -2 2 1 640.47 625.21 16.17 o -1 2 1 6.70 3.02 22.40 o 0 2 1 12800.31 13698.09 143.87 o 1 2 1 959.24 957.71 20.76 o 2 2 1 184.54 277.45 21.53 o 3 2 1 713.91 712.46 34.32 o 4 2 1 301.64 289.57 39.47 o 5 2 1 1545.53 1479.52 51.32 o 6 2 1 1869.85 1878.45 81.09 o 7 2 1 711.82 682.22 62.85 o 8 2 1 1865.16 1761.03 76.01 o 9 2 1 194.38 192.28 31.41 o 10 2 1 233.12 248.73 61.34 o 11 2 1 1136.07 1241.19 82.73 o 12 2 1 43.32 67.43 74.03 o 13 2 1 55.13 54.94 73.50 o 14 2 1 54.05 142.58 82.16 o -14 3 1 0.21 78.07 79.40 o -13 3 1 535.79 731.72 94.78 o -12 3 1 344.91 348.05 59.88 o -11 3 1 75.40 137.69 50.51 o -10 3 1 409.18 491.57 44.46 o -9 3 1 43.16 84.40 86.08 o -8 3 1 416.70 437.17 96.13 o -7 3 1 1896.65 2030.36 130.56 o -6 3 1 836.24 952.78 98.99 o -5 3 1 3903.03 3862.76 136.30 o -4 3 1 56.86 38.67 11.83 o -3 3 1 9.82 0.85 14.67 o -2 3 1 841.84 795.69 22.92 o -1 3 1 941.11 846.68 25.31 o 0 3 1 8969.34 9476.22 48.87 o 1 3 1 779.08 688.37 19.04 o 2 3 1 3748.48 3636.52 41.19 o 3 3 1 1230.19 1139.29 37.63 o 4 3 1 825.59 1007.81 46.37 o 5 3 1 103.10 128.07 36.53 o 6 3 1 2550.17 2592.90 75.08 o 7 3 1 309.65 342.52 56.38 o 8 3 1 35.38 92.97 46.80 o 9 3 1 325.45 362.87 63.82 o 10 3 1 194.58 197.31 60.46 o 11 3 1 3.63 30.88 60.62 o 12 3 1 199.42 141.86 59.63 o 13 3 1 157.11 112.78 74.03 o 14 3 1 6.63 38.73 82.18 o -14 4 1 194.27 124.74 80.60 o -13 4 1 127.91 175.51 60.04 o -12 4 1 19.61 32.07 53.18 o -11 4 1 463.13 480.87 74.31 o -10 4 1 328.46 323.06 67.87 o -9 4 1 129.60 131.67 87.52 o -8 4 1 1408.63 1250.55 123.38 o -7 4 1 38.32 72.59 76.04 o -6 4 1 3065.13 2985.15 140.60 o -5 4 1 64.09 43.14 65.99 o -4 4 1 5.84 20.32 17.86 o -3 4 1 4.36 5.39 19.23 o -2 4 1 2559.45 2305.65 71.65 o -1 4 1 670.12 611.02 31.25 o 0 4 1 4868.68 4883.43 90.50 o 1 4 1 5006.35 5123.19 66.38 o 2 4 1 963.54 934.91 28.72 o 3 4 1 6172.44 6141.38 64.95 o 4 4 1 850.23 786.16 47.24 o 5 4 1 6423.51 6107.39 107.72 o 6 4 1 1861.75 1832.57 66.31 o 7 4 1 1405.67 1433.74 82.16 o 8 4 1 4037.44 4123.34 102.39 o 9 4 1 198.01 290.77 64.37 o 10 4 1 887.84 922.18 82.64 o 11 4 1 1358.61 1577.92 100.29 o 12 4 1 15.08 48.14 66.86 o 13 4 1 1087.99 1313.73 184.35 o 14 4 1 12.99 60.22 85.68 o -14 5 1 39.64 1.88 80.06 o -13 5 1 849.82 865.71 77.75 o -12 5 1 599.54 651.76 70.12 o -11 5 1 148.15 141.61 69.36 o -10 5 1 397.23 471.05 75.05 o -9 5 1 99.53 164.88 81.78 o -8 5 1 951.48 996.12 107.61 o -7 5 1 2686.61 2845.36 152.07 o -6 5 1 102.35 111.40 70.30 o -5 5 1 4140.39 3951.76 98.99 o -4 5 1 790.78 753.30 37.94 o -3 5 1 13.35 23.73 19.47 o -2 5 1 2743.37 2593.77 50.62 o -1 5 1 1594.08 1689.73 48.50 o 0 5 1 2391.81 2525.88 59.66 o 1 5 1 2697.56 2461.61 41.64 o 2 5 1 429.43 440.41 24.82 o 3 5 1 1018.02 928.48 34.29 o 4 5 1 1620.95 1614.41 39.19 o 5 5 1 31.80 45.61 34.72 o 6 5 1 1857.61 1840.23 67.15 o 7 5 1 351.78 298.45 61.36 o 8 5 1 6.93 33.57 57.59 o 9 5 1 254.47 283.99 70.46 o 10 5 1 15.16 11.05 63.11 o 11 5 1 15.33 84.95 67.60 o 12 5 1 406.43 464.75 108.32 o 13 5 1 116.06 149.57 73.50 o 14 5 1 23.23 23.65 79.94 o -13 6 1 7.64 66.64 62.90 o -12 6 1 351.82 294.51 79.05 o -11 6 1 1064.27 1236.84 98.81 o -10 6 1 352.45 458.84 76.47 o -9 6 1 331.64 478.06 95.41 o -8 6 1 1405.54 1481.76 131.99 o -7 6 1 648.45 689.92 101.87 o -6 6 1 1244.75 965.92 72.45 o -5 6 1 3832.57 3536.71 71.39 o -4 6 1 1.33 29.84 29.39 o -3 6 1 9105.49 8988.02 127.88 o -2 6 1 3275.38 3339.70 99.71 o -1 6 1 5475.62 5146.88 99.40 o 0 6 1 15496.36 15777.83 330.70 o 1 6 1 237.00 270.40 44.12 o 2 6 1 6105.53 5605.92 40.75 o 3 6 1 169.28 120.03 22.43 o 4 6 1 2950.62 2754.56 49.06 o 5 6 1 3061.90 2673.49 66.34 o 6 6 1 1326.02 1294.06 93.32 o 7 6 1 715.90 825.91 73.02 o 8 6 1 2339.44 2311.73 107.41 o 9 6 1 505.00 427.69 114.78 o 10 6 1 26.16 103.69 67.32 o 11 6 1 336.20 372.59 81.63 o 12 6 1 60.38 6.86 69.49 o 13 6 1 17.39 75.67 75.45 o -13 7 1 627.64 741.13 77.55 o -12 7 1 230.29 209.20 78.95 o -11 7 1 360.48 413.10 79.45 o -10 7 1 1166.36 1217.05 98.87 o -9 7 1 96.83 98.87 88.24 o -8 7 1 457.57 386.75 93.25 o -7 7 1 930.68 828.49 98.99 o -6 7 1 1.67 2.15 26.54 o -5 7 1 929.50 916.75 49.36 o -4 7 1 603.79 599.42 44.29 o -3 7 1 207.21 194.39 39.27 o -2 7 1 846.62 851.76 57.40 o -1 7 1 1449.82 1331.41 59.92 o 0 7 1 138.11 169.95 33.14 o 1 7 1 2240.43 2060.40 51.15 o 2 7 1 102.92 93.08 10.34 o 3 7 1 771.86 747.22 21.60 o 4 7 1 1240.06 1181.00 42.25 o 5 7 1 36.03 71.04 21.51 o 6 7 1 1188.51 1160.00 58.30 o 7 7 1 2464.23 2497.30 113.97 o 8 7 1 41.30 30.71 58.60 o 9 7 1 22.36 14.84 64.55 o 10 7 1 165.65 255.61 71.26 o 11 7 1 45.73 26.30 69.44 o 12 7 1 72.98 114.86 73.72 o 13 7 1 73.67 118.83 73.97 o -12 8 1 19.45 0.37 74.52 o -11 8 1 932.81 882.19 92.91 o -10 8 1 479.59 593.81 84.59 o -9 8 1 46.74 37.07 64.96 o -8 8 1 918.44 951.32 88.85 o -7 8 1 1063.95 1098.04 89.68 o -6 8 1 304.36 310.08 90.39 o -5 8 1 681.56 665.80 49.83 o -4 8 1 55.30 97.70 39.30 o -3 8 1 2705.75 2621.14 96.13 o -2 8 1 697.54 706.36 36.20 o -1 8 1 1670.19 1511.92 60.75 o 0 8 1 7681.73 7166.25 144.68 o 1 8 1 777.15 708.78 48.42 o 2 8 1 569.55 619.58 27.05 o 3 8 1 811.40 790.26 44.03 o 4 8 1 152.67 157.79 27.38 o 5 8 1 2998.03 2928.69 112.72 o 6 8 1 2283.94 2266.99 131.99 o 7 8 1 933.33 935.12 82.52 o 8 8 1 2927.91 2827.77 123.32 o 9 8 1 479.71 479.42 78.82 o 10 8 1 112.99 99.41 69.22 o 11 8 1 426.99 494.33 84.34 o 12 8 1 1.42 21.35 76.01 o -11 9 1 34.46 0.23 73.02 o -10 9 1 329.88 494.71 84.49 o -9 9 1 271.85 296.20 76.53 o -8 9 1 121.02 220.92 72.01 o -7 9 1 511.47 627.68 80.23 o -6 9 1 204.87 183.10 65.47 o -5 9 1 1413.50 1488.84 62.03 o -4 9 1 780.52 774.40 54.13 o -3 9 1 1601.44 1612.54 68.16 o -2 9 1 1285.26 1290.39 42.46 o -1 9 1 71.18 107.79 41.87 o 0 9 1 317.32 331.67 37.59 o 1 9 1 1294.03 1171.99 60.49 o 2 9 1 144.42 122.27 40.47 o 3 9 1 2050.11 2032.03 88.77 o 4 9 1 20.27 20.08 35.42 o 5 9 1 403.88 357.73 80.34 o 6 9 1 1656.62 1693.18 101.07 o 7 9 1 124.12 130.61 67.53 o 8 9 1 14.84 17.77 67.15 o 9 9 1 356.64 369.90 74.80 o 10 9 1 114.09 117.42 72.10 o 11 9 1 64.54 104.07 88.24 o -10 10 1 18.35 30.42 76.92 o -9 10 1 81.38 160.21 74.71 o -8 10 1 342.37 250.60 72.10 o -7 10 1 7.05 12.90 67.18 o -6 10 1 28.37 49.23 67.53 o -5 10 1 270.79 227.85 67.87 o -4 10 1 26.92 40.24 38.68 o -3 10 1 140.01 166.07 43.04 o -2 10 1 50.09 36.01 40.96 o -1 10 1 254.41 144.59 46.72 o 0 10 1 186.16 238.93 38.09 o 1 10 1 899.48 830.11 57.22 o 2 10 1 216.18 259.03 44.74 o 3 10 1 355.30 399.56 46.79 o 4 10 1 164.84 104.01 40.87 o 5 10 1 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