#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236828.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_2236828_Fobs loop_ _publ_author_name 'Ahmida, Aziza' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron ; _journal_coeditor_code BT6867 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1556 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.5913 _cell_length_b 12.7572 _cell_length_c 17.7970 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7550 _[local]_cod_data_source_file bt6867Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C25 H40 Fe N4 O3 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.60 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 7.31 -6.30 6.30 o 4 0 0 78178.30 81570.04 1953.25 o 6 0 0 27.37 23.77 5.01 o 8 0 0 18841.90 19707.61 480.02 o 10 0 0 951.84 782.54 36.45 o 12 0 0 2747.58 2560.55 79.21 o 14 0 0 159.79 144.78 29.28 o 1 1 0 6230.51 7143.35 134.09 o 2 1 0 1685.28 1750.38 35.20 o 3 1 0 951.50 1061.35 36.00 o 4 1 0 3543.25 3930.30 78.68 o 5 1 0 7786.31 7936.18 151.48 o 6 1 0 68.27 58.98 5.97 o 7 1 0 1248.82 1065.93 26.06 o 8 1 0 0.00 2.45 2.90 o 9 1 0 1413.96 1468.78 35.51 o 10 1 0 10.18 11.10 4.23 o 11 1 0 1752.29 1662.22 40.71 o 12 1 0 38.60 44.99 6.88 o 13 1 0 602.44 615.81 27.00 o 14 1 0 26.23 42.06 13.07 o 15 1 0 334.79 285.40 43.11 o 1 2 0 1856.52 2051.44 36.36 o 2 2 0 11774.49 12648.56 215.71 o 3 2 0 358.41 401.15 9.36 o 4 2 0 25772.03 28267.61 480.67 o 5 2 0 64.82 77.28 4.87 o 6 2 0 1731.01 1858.50 40.07 o 7 2 0 994.08 1067.05 26.02 o 8 2 0 8981.93 9421.22 181.91 o 9 2 0 1239.54 1229.78 30.85 o 10 2 0 151.59 138.31 9.18 o 11 2 0 0.04 2.36 4.64 o 12 2 0 1314.46 1282.31 46.72 o 13 2 0 34.99 47.84 11.36 o 14 2 0 14.68 30.41 13.09 o 15 2 0 34.46 65.36 22.82 o 1 3 0 566.33 593.68 12.40 o 2 3 0 15184.97 16704.09 284.59 o 3 3 0 2085.94 2167.19 39.78 o 4 3 0 39.79 41.48 3.39 o 5 3 0 2391.66 2426.14 49.57 o 6 3 0 1429.25 1505.60 33.16 o 7 3 0 3022.01 2873.29 59.47 o 8 3 0 248.76 262.17 10.38 o 9 3 0 642.00 617.88 17.46 o 10 3 0 679.49 689.92 19.47 o 11 3 0 1743.91 1613.36 41.03 o 12 3 0 70.57 88.86 11.30 o 13 3 0 41.67 41.73 11.77 o 14 3 0 64.81 77.55 17.84 o 15 3 0 24.86 27.31 15.26 o 0 4 0 23003.37 25594.46 753.49 o 1 4 0 104.92 120.78 4.84 o 2 4 0 73.17 88.99 4.38 o 3 4 0 804.34 863.82 18.17 o 4 4 0 7168.99 7481.38 130.66 o 5 4 0 122.72 168.73 7.36 o 6 4 0 32.89 30.54 3.69 o 7 4 0 138.58 133.43 7.34 o 8 4 0 5902.42 6124.84 121.06 o 9 4 0 191.49 178.46 10.14 o 10 4 0 14.36 23.21 5.87 o 11 4 0 400.09 355.10 24.13 o 12 4 0 619.53 620.88 32.08 o 13 4 0 0.24 2.79 8.46 o 14 4 0 19.24 19.65 10.98 o 1 5 0 5163.70 5181.40 91.35 o 2 5 0 2996.76 3279.13 59.47 o 3 5 0 1629.13 1555.52 30.90 o 4 5 0 568.70 651.15 15.40 o 5 5 0 5799.64 5926.00 105.65 o 6 5 0 1545.78 1650.93 33.73 o 7 5 0 3283.26 3046.07 64.35 o 8 5 0 408.11 394.72 13.25 o 9 5 0 211.97 193.06 11.64 o 10 5 0 317.61 296.84 17.65 o 11 5 0 559.06 517.78 28.58 o 12 5 0 38.43 25.25 10.30 o 13 5 0 246.47 233.50 24.84 o 14 5 0 82.47 70.03 15.05 o 0 6 0 8718.40 8966.28 383.31 o 1 6 0 196.13 176.98 7.11 o 2 6 0 222.62 209.24 7.73 o 3 6 0 13.20 18.40 2.96 o 4 6 0 2810.42 2787.63 52.41 o 5 6 0 264.53 278.02 9.47 o 6 6 0 33.12 46.65 5.32 o 7 6 0 80.46 79.83 6.21 o 8 6 0 305.99 331.09 14.10 o 9 6 0 234.66 234.03 15.65 o 10 6 0 67.91 64.22 12.17 o 11 6 0 713.12 630.13 32.43 o 12 6 0 1099.24 1043.65 46.40 o 13 6 0 440.93 458.56 30.86 o 14 6 0 53.62 60.55 13.79 o 1 7 0 5359.34 5233.19 93.77 o 2 7 0 215.62 238.36 8.85 o 3 7 0 2613.08 2709.45 51.49 o 4 7 0 224.40 225.47 8.72 o 5 7 0 1274.83 1143.48 25.34 o 6 7 0 96.10 87.32 6.03 o 7 7 0 307.31 327.26 17.28 o 8 7 0 526.89 471.67 21.22 o 9 7 0 2129.48 2061.36 56.29 o 10 7 0 39.90 35.91 11.33 o 11 7 0 973.90 1068.95 44.00 o 12 7 0 229.16 280.52 24.46 o 13 7 0 225.77 242.76 44.65 o 0 8 0 5265.10 5195.98 132.75 o 1 8 0 62.49 64.22 5.35 o 2 8 0 400.83 377.75 11.61 o 3 8 0 18.19 30.12 4.04 o 4 8 0 4187.06 3992.23 74.09 o 5 8 0 37.51 45.22 4.65 o 6 8 0 209.84 169.41 12.75 o 7 8 0 63.66 67.07 9.25 o 8 8 0 1089.52 1030.58 33.78 o 9 8 0 74.21 77.46 13.42 o 10 8 0 209.90 191.77 19.74 o 11 8 0 20.78 16.54 10.44 o 12 8 0 609.75 550.95 34.30 o 13 8 0 58.17 44.18 13.81 o 1 9 0 1117.92 1078.31 27.10 o 2 9 0 82.37 88.84 6.58 o 3 9 0 406.47 394.69 12.85 o 4 9 0 42.27 51.04 5.30 o 5 9 0 824.49 780.50 26.74 o 6 9 0 1073.14 1026.48 32.75 o 7 9 0 2501.60 2414.99 63.48 o 8 9 0 96.51 104.59 14.53 o 9 9 0 1234.91 1286.14 51.88 o 10 9 0 120.74 150.37 18.10 o 11 9 0 885.23 841.36 40.37 o 12 9 0 160.19 154.72 20.08 o 0 10 0 2270.09 2156.09 107.17 o 1 10 0 102.82 94.89 8.04 o 2 10 0 0.09 -1.65 3.62 o 3 10 0 48.11 54.16 5.82 o 4 10 0 2566.04 2548.62 64.73 o 5 10 0 553.92 499.05 21.62 o 6 10 0 25.98 24.04 7.50 o 7 10 0 1.85 3.18 6.28 o 8 10 0 1621.75 1663.28 59.77 o 9 10 0 16.67 10.98 9.00 o 10 10 0 0.30 -8.18 8.18 o 11 10 0 12.82 18.09 10.50 o 12 10 0 592.70 617.56 47.42 o 1 11 0 1404.39 1339.47 33.81 o 2 11 0 830.98 830.96 24.51 o 3 11 0 239.99 208.42 12.61 o 4 11 0 34.97 44.11 8.98 o 5 11 0 439.39 404.01 21.15 o 6 11 0 795.37 813.50 48.82 o 7 11 0 1395.17 1363.95 50.94 o 8 11 0 0.12 9.00 8.25 o 9 11 0 198.95 240.13 43.37 o 10 11 0 173.72 191.42 20.88 o 11 11 0 216.38 226.16 23.90 o 0 12 0 1951.48 2059.73 62.21 o 1 12 0 78.68 94.93 9.13 o 2 12 0 202.53 212.38 13.17 o 3 12 0 454.12 437.77 21.17 o 4 12 0 1241.58 1135.78 36.57 o 5 12 0 8.66 -4.98 6.83 o 6 12 0 0.45 0.29 7.29 o 7 12 0 53.03 51.33 12.29 o 8 12 0 779.62 843.61 39.55 o 9 12 0 23.00 28.92 18.77 o 10 12 0 33.35 23.81 12.44 o 1 13 0 887.00 860.66 26.65 o 2 13 0 22.04 21.74 7.74 o 3 13 0 384.75 391.98 27.89 o 4 13 0 67.91 42.58 9.83 o 5 13 0 70.32 89.14 11.94 o 6 13 0 0.80 -1.76 8.95 o 7 13 0 113.08 90.92 15.36 o 8 13 0 131.93 130.22 18.43 o 9 13 0 116.24 167.91 20.78 o 0 14 0 2459.40 2114.17 117.63 o 1 14 0 4.29 10.79 9.30 o 2 14 0 39.40 36.08 8.23 o 3 14 0 0.59 8.56 8.00 o 4 14 0 1023.44 1066.76 37.25 o 5 14 0 98.83 123.61 16.47 o 6 14 0 13.69 26.33 11.12 o 7 14 0 0.26 7.34 10.35 o 8 14 0 1252.99 1241.28 52.57 o 1 15 0 259.40 257.39 22.08 o 2 15 0 438.04 465.41 29.20 o 3 15 0 166.28 153.86 18.02 o 4 15 0 0.47 21.35 10.76 o 5 15 0 7.97 12.43 11.22 o 6 15 0 232.17 236.93 23.15 o 7 15 0 464.90 514.54 35.22 o 0 16 0 759.75 799.58 65.85 o 1 16 0 44.76 61.16 22.94 o 2 16 0 0.08 -6.05 10.04 o 3 16 0 168.28 196.62 20.80 o 4 16 0 360.05 442.38 38.99 o 1 0 1 883.70 990.79 19.57 o 4 0 1 264.24 258.27 21.06 o 6 0 1 1936.75 1702.15 83.27 o 7 0 1 665.61 683.19 20.92 o 8 0 1 546.64 537.43 18.74 o 9 0 1 1035.79 1121.81 32.32 o 10 0 1 418.32 423.47 18.52 o 11 0 1 239.06 185.55 12.40 o 12 0 1 219.78 209.35 12.78 o 13 0 1 246.93 262.66 20.92 o 14 0 1 599.10 525.86 40.78 o 15 0 1 108.85 90.14 26.18 o -15 1 1 88.09 120.98 27.65 o -14 1 1 72.73 74.87 17.87 o -13 1 1 1051.19 1069.68 38.67 o -12 1 1 51.28 67.67 8.05 o -11 1 1 879.98 828.26 22.83 o -10 1 1 196.44 205.74 10.01 o -9 1 1 2756.63 2770.41 50.92 o -8 1 1 468.91 497.48 13.96 o -7 1 1 928.62 905.53 21.74 o -6 1 1 2892.04 3049.69 72.25 o -5 1 1 7001.31 6876.16 294.88 o -4 1 1 2858.26 3069.61 67.54 o -3 1 1 8131.61 9101.54 142.73 o -2 1 1 7622.51 8182.48 127.61 o -1 1 1 30411.75 32290.17 547.32 o 0 1 1 4.38 7.54 0.89 o 1 1 1 30383.89 31948.01 772.34 o 2 1 1 7187.08 7710.80 195.00 o 3 1 1 7707.83 8761.42 189.01 o 4 1 1 2825.59 3062.20 55.32 o 5 1 1 6941.70 6856.00 208.60 o 6 1 1 3097.00 3318.04 59.57 o 7 1 1 826.24 769.80 19.38 o 8 1 1 451.22 465.97 15.30 o 9 1 1 2753.31 2878.59 67.92 o 10 1 1 259.93 198.51 15.84 o 11 1 1 847.79 851.21 28.64 o 12 1 1 60.28 35.19 8.73 o 13 1 1 1080.90 1010.12 31.37 o 14 1 1 65.66 70.02 24.13 o 15 1 1 75.19 85.81 25.52 o -15 2 1 86.17 86.22 26.50 o -14 2 1 56.99 48.86 12.13 o -13 2 1 249.87 272.72 19.09 o -12 2 1 627.84 611.67 28.14 o -11 2 1 176.40 172.93 10.03 o -10 2 1 142.80 141.50 8.88 o -9 2 1 639.90 676.84 27.30 o -8 2 1 40.04 48.62 4.67 o -7 2 1 80.79 93.56 5.66 o -6 2 1 3096.38 2924.52 50.11 o -5 2 1 728.36 755.50 15.72 o -4 2 1 72.49 108.84 4.76 o -3 2 1 4076.05 4455.71 66.78 o -2 2 1 3837.19 4160.43 62.11 o -1 2 1 5905.52 6674.71 99.75 o 0 2 1 6.87 15.28 4.90 o 1 2 1 6130.46 6770.73 199.52 o 2 2 1 3501.31 3860.45 124.59 o 3 2 1 3932.28 4234.79 108.99 o 4 2 1 72.07 89.78 6.81 o 5 2 1 750.81 784.09 21.22 o 6 2 1 2999.95 2846.24 66.31 o 7 2 1 65.87 81.62 6.52 o 8 2 1 53.50 64.96 6.22 o 9 2 1 659.34 659.04 22.09 o 10 2 1 204.67 194.11 12.50 o 11 2 1 203.15 201.97 13.82 o 12 2 1 642.58 615.73 29.25 o 13 2 1 254.41 283.65 21.77 o 14 2 1 16.96 22.28 14.08 o 15 2 1 78.64 119.75 29.86 o -15 3 1 13.64 44.17 21.84 o -14 3 1 208.27 206.55 20.50 o -13 3 1 706.88 751.32 40.30 o -12 3 1 178.32 160.64 14.70 o -11 3 1 165.71 171.28 12.37 o -10 3 1 505.86 467.40 21.21 o -9 3 1 1295.17 1260.16 25.02 o -8 3 1 394.31 407.99 11.48 o -7 3 1 266.19 273.62 8.85 o -6 3 1 148.07 144.03 5.92 o -5 3 1 2699.15 2723.28 44.13 o -4 3 1 375.63 407.29 8.94 o -3 3 1 865.67 957.04 15.83 o -2 3 1 1186.07 1284.32 20.46 o -1 3 1 57.36 62.50 3.17 o 0 3 1 12118.65 13200.91 246.83 o 1 3 1 21.50 33.16 4.14 o 2 3 1 1024.91 1143.98 28.74 o 3 3 1 676.62 759.47 21.70 o 4 3 1 394.75 405.59 12.61 o 5 3 1 2754.93 2775.43 62.10 o 6 3 1 98.42 113.35 7.75 o 7 3 1 314.09 331.31 12.40 o 8 3 1 374.50 403.28 18.05 o 9 3 1 1240.69 1212.87 39.75 o 10 3 1 413.37 344.22 19.54 o 11 3 1 148.63 155.08 12.56 o 12 3 1 192.00 194.78 17.60 o 13 3 1 689.63 642.92 34.01 o 14 3 1 184.33 201.85 20.82 o 15 3 1 16.92 26.36 14.74 o -14 4 1 265.06 313.87 38.43 o -13 4 1 244.05 274.06 22.51 o -12 4 1 280.69 304.90 23.05 o -11 4 1 85.76 85.53 13.10 o -10 4 1 61.56 75.64 7.35 o -9 4 1 697.01 681.58 19.64 o -8 4 1 344.16 361.32 11.47 o -7 4 1 188.20 211.87 7.77 o -6 4 1 3159.57 3115.14 51.03 o -5 4 1 1019.71 1075.32 20.17 o -4 4 1 375.43 382.20 9.44 o -3 4 1 1866.73 2032.18 34.10 o -2 4 1 880.50 1040.24 25.51 o -1 4 1 6719.18 7639.71 133.41 o 1 4 1 7054.71 7847.70 164.01 o 2 4 1 1231.00 1394.98 29.86 o 3 4 1 1717.96 1869.35 40.34 o 4 4 1 396.17 415.89 12.81 o 5 4 1 1098.96 1164.04 28.52 o 6 4 1 3281.18 3198.53 71.54 o 7 4 1 186.31 209.22 10.80 o 8 4 1 339.91 365.06 19.58 o 9 4 1 800.27 773.75 21.66 o 10 4 1 58.18 60.47 7.23 o 11 4 1 69.90 84.87 10.21 o 12 4 1 266.46 274.57 29.79 o 13 4 1 235.98 213.33 20.84 o 14 4 1 213.17 226.85 30.76 o -14 5 1 46.48 48.24 13.23 o -13 5 1 343.27 337.06 31.44 o -12 5 1 243.18 233.00 26.52 o -11 5 1 5.36 1.83 8.57 o -10 5 1 775.22 734.52 31.41 o -9 5 1 402.38 386.19 20.43 o -8 5 1 293.14 302.58 11.97 o -7 5 1 1618.15 1553.34 39.29 o -6 5 1 971.86 969.47 20.42 o -5 5 1 2064.23 2166.92 40.13 o -4 5 1 201.39 248.65 7.84 o -3 5 1 1514.17 1517.24 29.81 o -2 5 1 834.57 815.41 17.34 o -1 5 1 1889.17 1894.35 35.43 o 1 5 1 1866.51 1846.90 42.34 o 2 5 1 819.01 801.53 17.75 o 3 5 1 1582.70 1555.45 30.51 o 4 5 1 181.27 245.58 9.19 o 5 5 1 2341.77 2416.82 48.19 o 6 5 1 1041.44 1019.70 24.63 o 7 5 1 1695.04 1632.61 37.17 o 8 5 1 272.34 270.61 12.30 o 9 5 1 290.62 281.72 13.35 o 10 5 1 669.59 620.29 22.64 o 11 5 1 5.53 2.23 7.02 o 12 5 1 237.96 193.45 19.76 o 13 5 1 303.07 288.84 24.50 o 14 5 1 65.55 81.32 14.86 o -14 6 1 446.87 470.13 32.42 o -13 6 1 71.28 66.76 14.07 o -12 6 1 203.68 213.65 20.96 o -11 6 1 38.73 60.73 13.29 o -10 6 1 389.41 385.45 25.26 o -9 6 1 606.27 606.80 47.20 o -8 6 1 260.72 265.27 15.69 o -7 6 1 785.82 803.84 21.88 o -6 6 1 1327.01 1287.65 27.63 o -5 6 1 650.52 675.76 16.50 o -4 6 1 742.65 781.28 17.82 o -3 6 1 1234.44 1250.34 26.16 o -2 6 1 4970.55 5132.45 91.58 o -1 6 1 1939.32 2047.62 38.97 o 1 6 1 1993.52 2019.11 47.96 o 2 6 1 5111.55 5164.54 91.95 o 3 6 1 1300.32 1317.38 26.90 o 4 6 1 755.24 812.24 22.77 o 5 6 1 697.44 728.24 17.57 o 6 6 1 1346.04 1318.14 28.58 o 7 6 1 704.01 765.27 23.40 o 8 6 1 294.56 309.77 12.02 o 9 6 1 594.24 589.57 23.67 o 10 6 1 412.04 410.35 21.49 o 11 6 1 39.94 60.17 13.39 o 12 6 1 201.39 170.05 18.76 o 13 6 1 63.63 74.49 14.66 o 14 6 1 429.74 451.43 32.10 o -13 7 1 630.38 642.89 37.45 o -12 7 1 176.22 194.64 20.43 o -11 7 1 44.20 52.73 12.25 o -10 7 1 173.99 160.63 17.81 o -9 7 1 73.82 80.12 12.76 o -8 7 1 318.00 288.92 18.11 o -7 7 1 80.95 83.26 9.43 o -6 7 1 340.60 339.40 16.20 o -5 7 1 878.33 827.99 18.62 o -4 7 1 109.60 138.60 7.96 o -3 7 1 42.42 44.95 4.01 o -2 7 1 554.86 565.43 13.61 o -1 7 1 1756.13 1698.00 33.12 o 0 7 1 27.18 59.75 6.41 o 1 7 1 1555.54 1574.54 40.59 o 2 7 1 445.00 442.10 13.09 o 3 7 1 38.76 32.31 4.38 o 4 7 1 89.01 121.05 6.98 o 5 7 1 801.04 728.07 18.82 o 6 7 1 333.77 328.96 11.78 o 7 7 1 91.11 87.25 6.76 o 8 7 1 311.60 291.74 17.33 o 9 7 1 42.94 40.71 8.44 o 10 7 1 135.58 148.64 17.00 o 11 7 1 35.42 42.78 11.05 o 12 7 1 169.49 173.08 19.64 o 13 7 1 629.89 614.36 36.77 o -13 8 1 235.72 278.29 25.76 o -12 8 1 64.18 74.39 14.16 o -11 8 1 186.69 191.08 21.63 o -10 8 1 984.94 981.27 42.39 o -9 8 1 488.65 476.98 28.91 o -8 8 1 206.32 230.24 30.50 o -7 8 1 491.32 448.47 20.61 o -6 8 1 1879.26 1887.81 49.09 o -5 8 1 1489.46 1448.80 51.42 o -4 8 1 77.08 80.55 5.28 o -3 8 1 400.75 385.11 11.62 o -2 8 1 837.77 769.84 18.44 o -1 8 1 199.11 202.92 8.88 o 0 8 1 30.94 16.21 6.89 o 1 8 1 238.96 253.11 11.87 o 2 8 1 820.33 753.13 18.71 o 3 8 1 371.94 379.52 12.15 o 4 8 1 74.28 78.67 6.16 o 5 8 1 1435.18 1440.18 31.41 o 6 8 1 1770.06 1759.47 38.02 o 7 8 1 531.30 489.38 21.40 o 8 8 1 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