#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012802.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_2012802_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Spek, Anthony L.' 'Hoogenraad, Marcel' 'Bouwman, Elisabeth' 'Haasnoot, Jaap G.' 'Reedijk, Jan' _publ_section_title ; Tris[2-(2-oxazolin-2-yl)phenolato]iron(III) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m390 _journal_page_last m392 _journal_volume 58 _journal_year 2002 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.8815 _cell_length_b 14.8815 _cell_length_c 6.4052 _exptl_crystal_F_000 562.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file fg1649Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1616C MOKA 60KV100MA LNT MON 061296' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 0 1 0 10418.13 12086.40 383.46 o -1 2 0 1045.38 1307.07 17.82 o 0 2 0 1461.22 1626.94 13.42 o -2 3 0 443.65 593.69 23.30 o -1 3 0 3892.06 4078.24 50.27 o 0 3 0 997.74 1142.45 25.55 o -3 4 0 821.85 910.89 22.80 o -2 4 0 192.92 225.96 17.31 o -1 4 0 38.00 128.55 17.10 o 0 4 0 172.79 246.43 15.08 o -4 5 0 1917.35 2029.27 51.07 o -3 5 0 1614.69 1533.66 53.94 o -2 5 0 558.62 545.16 19.15 o -1 5 0 594.78 649.59 23.60 o 0 5 0 92.25 122.82 17.53 o -5 6 0 539.22 551.28 21.35 o -4 6 0 24.78 90.67 14.87 o -3 6 0 698.24 745.45 24.85 o -2 6 0 1281.57 1300.97 30.99 o -1 6 0 14.03 82.68 40.63 o 0 6 0 381.94 430.00 25.82 o -6 7 0 91.90 97.22 23.64 o -5 7 0 9.41 14.93 16.89 o -4 7 0 6.57 31.25 26.51 o -3 7 0 43.77 62.59 29.15 o -2 7 0 621.07 628.22 26.15 o -1 7 0 490.70 468.59 24.81 o 0 7 0 130.82 141.89 16.73 o -7 8 0 1023.17 1070.10 57.38 o -6 8 0 395.54 420.66 24.01 o -5 8 0 690.25 762.35 48.66 o -4 8 0 1439.99 1548.63 67.37 o -3 8 0 13.97 11.59 19.40 o -2 8 0 1113.50 1187.47 31.93 o -1 8 0 1254.12 1351.28 37.12 o 0 8 0 155.21 218.86 29.68 o -8 9 0 48.51 74.36 26.74 o -7 9 0 319.42 345.55 35.46 o -6 9 0 3466.52 3876.29 56.93 o -5 9 0 425.09 418.06 47.63 o -4 9 0 870.76 912.35 30.94 o -3 9 0 3283.04 3477.89 114.77 o -2 9 0 262.68 298.81 26.74 o -1 9 0 272.14 276.54 28.03 o 0 9 0 564.76 560.01 36.18 o -9 10 0 1.07 41.21 26.33 o -8 10 0 804.47 856.87 36.98 o -7 10 0 325.70 367.44 47.97 o -6 10 0 1041.39 1070.39 50.04 o -5 10 0 1207.00 1209.04 39.81 o -4 10 0 1050.60 1079.17 37.41 o -3 10 0 184.81 208.12 41.09 o -2 10 0 787.86 837.03 36.89 o -1 10 0 288.47 364.23 40.63 o 0 10 0 140.73 87.91 24.19 o -10 11 0 114.14 82.20 29.92 o -9 11 0 798.10 774.75 46.94 o -8 11 0 34.00 13.63 27.66 o -7 11 0 683.74 754.82 35.71 o -6 11 0 13.72 61.37 29.38 o -5 11 0 568.48 552.10 33.50 o -4 11 0 2208.85 2389.81 51.91 o -3 11 0 870.01 902.92 38.16 o -2 11 0 50.66 58.88 28.82 o -1 11 0 114.32 194.90 53.25 o 0 11 0 151.98 208.13 25.20 o -11 12 0 54.22 80.13 27.73 o -10 12 0 0.46 9.28 27.34 o -9 12 0 360.41 483.15 34.06 o -8 12 0 88.13 78.39 30.35 o -7 12 0 228.95 217.53 31.01 o -6 12 0 788.76 805.14 39.31 o -5 12 0 386.78 372.60 34.60 o -4 12 0 220.13 220.19 33.32 o -3 12 0 549.77 544.41 37.99 o -2 12 0 7.49 24.89 28.59 o -1 12 0 197.21 270.31 64.73 o 0 12 0 312.82 280.86 33.89 o -12 13 0 16.79 50.67 29.45 o -11 13 0 140.15 138.60 29.78 o -10 13 0 124.69 124.22 65.99 o -9 13 0 6.51 83.66 25.72 o -8 13 0 530.84 522.96 35.71 o -7 13 0 364.25 270.68 34.15 o -6 13 0 4.83 8.89 28.43 o -5 13 0 1033.45 1080.36 49.12 o -4 13 0 60.38 83.75 29.29 o -3 13 0 3.53 25.15 28.19 o -2 13 0 37.57 16.02 30.54 o -1 13 0 243.62 144.78 34.67 o 0 13 0 156.71 103.44 39.96 o -13 14 0 326.75 387.73 36.27 o -12 14 0 63.16 105.51 44.30 o -11 14 0 19.33 72.87 28.78 o -10 14 0 196.29 181.14 41.32 o -9 14 0 139.51 155.47 45.79 o -8 14 0 30.58 45.60 29.13 o -7 14 0 169.10 264.53 33.34 o -6 14 0 11.19 27.22 27.94 o -5 14 0 167.40 149.82 42.92 o -4 14 0 3.19 37.30 30.08 o -3 14 0 221.08 169.98 35.76 o -2 14 0 184.31 178.35 34.40 o -1 14 0 729.60 730.32 45.57 o 0 14 0 66.32 98.52 27.29 o -14 15 0 128.93 49.03 37.46 o -13 15 0 176.85 130.12 36.03 o -12 15 0 241.43 220.37 35.33 o -11 15 0 3.62 54.65 50.96 o -10 15 0 288.62 321.81 36.41 o -9 15 0 471.58 516.57 41.24 o -8 15 0 62.33 65.02 36.38 o -7 15 0 162.55 152.77 33.20 o -6 15 0 6.58 24.25 29.52 o -5 15 0 80.12 154.54 32.99 o -4 15 0 3.85 42.63 32.70 o -3 15 0 397.39 451.55 37.37 o -2 15 0 218.23 275.20 65.76 o -1 15 0 92.19 135.67 35.81 o 0 15 0 374.97 368.04 50.18 o -14 16 0 276.14 296.94 37.32 o -13 16 0 101.34 82.40 35.93 o -12 16 0 13.68 21.97 32.84 o -11 16 0 16.61 63.63 32.46 o -10 16 0 19.43 28.91 32.03 o -9 16 0 131.83 95.35 34.06 o -8 16 0 378.59 354.34 37.74 o -7 16 0 0.50 25.56 33.13 o -6 16 0 188.85 154.42 35.25 o -5 16 0 304.13 250.25 39.94 o -4 16 0 11.99 20.72 33.56 o -3 16 0 43.57 61.48 34.22 o -2 16 0 244.90 202.73 62.20 o -12 17 0 77.15 21.81 36.36 o -11 17 0 8.69 23.12 33.81 o -10 17 0 105.68 123.47 36.60 o -9 17 0 0.33 18.38 34.33 o -8 17 0 32.11 35.51 34.34 o -7 17 0 229.75 264.97 64.27 o -6 17 0 52.79 27.32 35.60 o -5 17 0 63.41 67.92 51.30 o 0 0 1 10314.83 10460.97 53.02 o -1 1 1 127.19 103.98 14.23 o 0 1 1 3977.01 3896.83 27.51 o 1 1 1 3591.09 3028.53 42.69 o -3 2 1 410.62 389.76 22.27 o -2 2 1 11.95 65.65 13.77 o -1 2 1 175.01 175.14 15.61 o 0 2 1 670.32 709.61 15.82 o 1 2 1 964.74 953.50 26.17 o 2 2 1 652.88 546.30 26.40 o -5 3 1 3.24 3.90 17.90 o -4 3 1 478.90 452.42 23.41 o -3 3 1 24.43 89.06 17.44 o -2 3 1 2872.03 2548.56 45.22 o -1 3 1 22918.29 20303.33 120.28 o 0 3 1 18467.81 18842.66 938.12 o 1 3 1 1631.51 1926.97 38.56 o 2 3 1 2014.69 2124.83 43.61 o 3 3 1 535.23 440.48 29.15 o -7 4 1 1046.45 1106.37 40.86 o -6 4 1 1556.54 1512.89 40.86 o -5 4 1 288.21 206.81 23.64 o -4 4 1 297.07 229.54 23.64 o -3 4 1 16.82 28.00 18.82 o -2 4 1 2850.53 3023.02 52.11 o -1 4 1 5348.47 5129.26 68.86 o 0 4 1 2584.17 2716.74 143.69 o 1 4 1 1993.42 1980.45 43.61 o 2 4 1 6.13 62.89 20.43 o 3 4 1 1433.98 1559.94 43.84 o 4 4 1 1437.70 1439.89 47.97 o -9 5 1 51.09 32.59 27.77 o -8 5 1 1142.03 1149.53 43.84 o -7 5 1 1.87 19.51 19.97 o -6 5 1 0.29 1.61 20.43 o -5 5 1 416.52 364.74 26.63 o -4 5 1 554.70 457.24 29.61 o -3 5 1 110.80 224.49 22.95 o -2 5 1 213.85 266.95 25.02 o -1 5 1 1017.26 1098.80 39.25 o 0 5 1 23.68 23.62 14.66 o 1 5 1 3921.20 4434.91 67.03 o 2 5 1 2885.70 2968.85 60.60 o 3 5 1 1.29 32.59 22.95 o 4 5 1 1013.75 1096.96 45.91 o 5 5 1 874.51 808.20 47.51 o -11 6 1 36.25 76.67 30.99 o -10 6 1 2222.06 2391.10 65.65 o -9 6 1 528.70 566.73 39.48 o -8 6 1 26.27 39.48 26.86 o -7 6 1 244.83 271.31 29.15 o -6 6 1 88.61 90.90 22.95 o -5 6 1 547.27 670.02 33.74 o -4 6 1 22.30 5.05 19.97 o -3 6 1 700.89 793.51 38.10 o -2 6 1 2871.30 2840.53 63.12 o -1 6 1 4820.11 4625.88 77.58 o 0 6 1 1899.80 2120.49 174.22 o 1 6 1 135.19 112.01 25.25 o 2 6 1 953.72 1020.99 40.40 o 3 6 1 521.61 458.62 39.25 o 4 6 1 62.87 99.39 33.05 o 5 6 1 603.26 641.79 44.30 o 6 6 1 45.61 91.59 37.64 o -13 7 1 1.67 58.30 34.20 o -12 7 1 266.50 263.28 40.86 o -11 7 1 657.77 599.32 46.60 o -10 7 1 438.56 477.90 40.86 o -9 7 1 1133.63 1172.02 48.89 o -8 7 1 4.55 11.02 26.40 o -7 7 1 409.39 389.07 34.20 o -6 7 1 15.61 101.46 27.54 o -5 7 1 20.49 120.51 23.64 o -4 7 1 1.27 1.84 22.95 o -3 7 1 1593.70 1524.36 51.42 o -2 7 1 89.73 100.77 26.17 o -1 7 1 79.51 62.20 28.23 o 0 7 1 588.04 605.25 26.33 o 1 7 1 140.93 134.51 29.84 o 2 7 1 1.79 27.77 31.22 o 3 7 1 948.84 969.34 48.43 o 4 7 1 120.70 87.68 35.35 o 5 7 1 222.05 205.67 40.86 o 6 7 1 428.53 394.35 48.20 o 7 7 1 220.57 231.37 41.32 o -15 8 1 29.42 5.28 41.55 o -14 8 1 296.79 285.32 44.30 o -13 8 1 402.22 395.04 45.91 o -12 8 1 35.46 62.20 37.19 o -11 8 1 764.94 761.15 46.83 o -10 8 1 330.11 381.72 42.01 o -9 8 1 73.86 33.74 32.82 o -8 8 1 424.26 474.23 38.10 o -7 8 1 82.92 72.76 28.46 o -6 8 1 28.87 117.06 28.46 o -5 8 1 2831.16 2977.34 70.70 o -4 8 1 1058.21 1002.16 47.97 o -3 8 1 464.69 457.24 37.87 o -2 8 1 675.92 597.95 39.94 o -1 8 1 543.98 626.18 41.78 o 0 8 1 212.86 189.74 24.38 o 1 8 1 323.80 361.75 38.10 o 2 8 1 5.33 8.03 31.45 o 3 8 1 157.05 141.85 37.87 o 4 8 1 416.07 440.02 44.53 o 5 8 1 249.72 257.54 39.71 o 6 8 1 0.73 25.94 40.63 o 7 8 1 220.65 136.35 48.20 o 8 8 1 378.47 453.80 49.35 o -17 9 1 0.12 16.07 42.69 o -16 9 1 51.28 60.37 43.84 o -15 9 1 164.39 189.14 47.06 o -14 9 1 8.36 25.02 39.94 o -13 9 1 424.05 389.76 47.51 o -12 9 1 473.89 477.90 46.37 o -11 9 1 200.54 233.90 39.71 o -10 9 1 1871.76 2011.44 65.88 o -9 9 1 828.44 785.94 49.35 o -8 9 1 9.37 22.49 30.99 o -7 9 1 771.13 879.82 47.28 o -6 9 1 1879.56 2013.74 64.04 o -5 9 1 507.72 485.01 39.94 o -4 9 1 1729.67 1601.26 58.07 o -3 9 1 287.31 256.16 37.41 o -2 9 1 6.19 8.49 33.74 o -1 9 1 436.03 395.26 44.07 o 0 9 1 52.86 37.50 26.63 o 1 9 1 289.23 261.44 40.86 o 2 9 1 167.18 139.10 40.17 o 3 9 1 1473.98 1494.52 64.27 o 4 9 1 7.63 8.49 36.04 o 5 9 1 90.75 87.22 39.94 o 6 9 1 79.55 98.47 43.61 o 7 9 1 57.02 11.25 47.06 o 8 9 1 177.86 168.48 50.27 o -17 10 1 0.74 25.71 45.91 o -16 10 1 20.22 77.58 44.53 o -15 10 1 11.15 8.03 42.46 o -14 10 1 3.41 15.38 39.02 o -13 10 1 60.88 116.61 36.50 o -12 10 1 861.17 928.48 53.71 o -11 10 1 492.62 428.78 48.20 o -10 10 1 236.50 288.53 41.32 o -9 10 1 707.47 750.36 46.37 o -8 10 1 354.12 364.97 41.32 o -7 10 1 2.11 17.67 33.97 o -6 10 1 1153.22 1173.86 55.78 o -5 10 1 882.55 834.14 50.27 o -4 10 1 38.97 6.43 37.64 o -3 10 1 754.42 778.59 49.35 o -2 10 1 746.11 825.88 53.25 o -1 10 1 257.24 223.34 46.83 o 0 10 1 18.55 40.35 27.32 o 1 10 1 3.23 79.42 37.64 o 2 10 1 299.57 353.72 42.69 o 3 10 1 477.41 432.68 46.14 o 4 10 1 60.80 78.96 42.01 o 5 10 1 18.90 34.20 44.76 o 6 10 1 386.24 430.61 53.48 o 7 10 1 124.07 169.63 48.43 o -17 11 1 237.43 209.11 52.56 o -16 11 1 28.44 68.40 40.86 o -15 11 1 43.11 50.50 44.99 o -14 11 1 162.08 116.83 48.43 o -13 11 1 51.16 37.41 42.24 o -12 11 1 75.40 113.16 38.79 o -11 11 1 847.17 792.14 54.17 o -10 11 1 443.04 385.62 49.58 o -9 11 1 86.21 68.40 39.02 o -8 11 1 792.88 891.76 51.19 o -7 11 1 908.65 860.77 54.40 o -6 11 1 9.35 2.07 37.41 o -5 11 1 949.73 1033.38 55.78 o -4 11 1 427.46 400.31 47.28 o -3 11 1 39.16 52.79 39.71 o -2 11 1 818.65 882.80 58.07 o -1 11 1 131.94 154.25 45.45 o 0 11 1 30.47 49.34 29.18 o 1 11 1 55.24 98.01 37.64 o 2 11 1 34.95 30.76 41.32 o 3 11 1 98.84 62.66 43.61 o 4 11 1 141.52 131.07 47.74 o 5 11 1 47.75 40.63 46.14 o 6 11 1 35.61 59.68 45.22 o -17 12 1 41.11 27.32 53.02 o -16 12 1 176.25 288.76 50.73 o -15 12 1 26.46 101.91 43.38 o -14 12 1 33.30 23.64 43.61 o -13 12 1 239.50 239.64 47.28 o -12 12 1 176.57 177.43 42.69 o -11 12 1 89.14 107.88 39.02 o -10 12 1 1057.40 1000.33 57.84 o -9 12 1 387.37 295.87 48.66 o -8 12 1 0.16 12.40 39.48 o -7 12 1 914.79 942.25 59.45 o -6 12 1 801.34 765.74 56.24 o -5 12 1 11.61 59.68 39.71 o -4 12 1 429.77 496.72 49.81 o -3 12 1 17.74 50.96 43.38 o -2 12 1 40.44 95.95 43.61 o -1 12 1 6.57 66.34 40.40 o 0 12 1 337.62 411.33 34.11 o 1 12 1 441.05 451.04 48.89 o 2 12 1 756.31 693.89 59.91 o 3 12 1 8.11 5.28 43.15 o 4 12 1 282.98 314.24 53.02 o 5 12 1 204.08 114.54 50.73 o -16 13 1 8.21 17.22 47.51 o -15 13 1 3.14 65.65 46.60 o -14 13 1 83.00 43.84 46.37 o -13 13 1 11.00 5.05 42.01 o -12 13 1 138.16 20.43 44.30 o -11 13 1 159.39 179.73 43.84 o -10 13 1 6.02 66.34 37.19 o -9 13 1 27.91 8.49 39.48 o -8 13 1 219.57 237.80 44.07 o -7 13 1 3.43 0.46 39.48 o -6 13 1 422.48 493.05 46.83 o -5 13 1 162.09 92.04 45.45 o -4 13 1 304.34 273.15 48.66 o -3 13 1 134.44 153.79 44.30 o -2 13 1 131.33 110.64 46.14 o -1 13 1 0.24 8.26 43.84 o 0 13 1 393.80 339.44 38.21 o 1 13 1 339.16 390.67 51.65 o 2 13 1 131.59 127.16 51.42 o 3 13 1 511.27 440.71 54.17 o -16 14 1 141.36 100.08 50.96 o -15 14 1 0.70 78.96 44.07 o -14 14 1 219.93 196.26 48.43 o -13 14 1 17.69 31.45 46.14 o -12 14 1 77.36 98.47 46.83 o -11 14 1 236.75 197.63 47.28 o -10 14 1 9.11 15.61 41.78 o -9 14 1 6.05 56.01 40.40 o -8 14 1 13.04 12.85 39.48 o -7 14 1 7.87 89.52 41.78 o -6 14 1 74.34 88.60 45.22 o -5 14 1 566.14 516.46 56.01 o -4 14 1 581.42 549.97 60.14 o -3 14 1 7.29 107.65 44.07 o -2 14 1 492.32 440.25 57.61 o -1 14 1 292.38 331.91 55.55 o 0 14 1 23.94 51.69 32.18 o 1 14 1 181.66 146.90 50.04 o 2 14 1 204.10 264.20 49.35 o -15 15 1 225.85 292.89 51.19 o -14 15 1 6.88 2.30 44.53 o -13 15 1 102.20 52.79 47.06 o -12 15 1 86.63 92.04 48.20 o -11 15 1 49.12 25.71 44.53 o -10 15 1 139.68 101.46 46.37 o -9 15 1 0.76 88.37 48.89 o -8 15 1 112.46 144.38 46.83 o -7 15 1 125.63 193.04 45.91 o -6 15 1 16.27 16.99 47.06 o -5 15 1 1.91 26.40 47.51 o -4 15 1 623.01 581.19 64.50 o -3 15 1 309.56 213.70 53.94 o -2 15 1 13.73 14.00 47.51 o -1 15 1 167.79 87.45 58.30 o 0 15 1 84.70 52.58 37.15 o -14 16 1 112.07 10.33 55.32 o -13 16 1 1.19 74.37 49.35 o -12 16 1 114.79 75.75 48.66 o -11 16 1 47.54 53.02 52.11 o -10 16 1 26.59 11.25 47.97 o -9 16 1 248.59 209.11 50.50 o -8 16 1 191.77 216.68 51.19 o -7 16 1 2.06 19.28 48.89 o -6 16 1 249.87 269.02 55.78 o -5 16 1 170.59 106.28 55.55 o -4 16 1 21.22 44.99 50.73 o -3 16 1 122.82 10.56 57.38 o -2 16 1 88.18 62.43 54.86 o -12 17 1 41.10 28.23 52.79 o -11 17 1 120.99 86.77 55.55 o -10 17 1 60.21 74.60 48.20 o -9 17 1 0.22 14.46 49.58 o -8 17 1 116.92 67.71 50.04 o -7 17 1 105.47 105.82 54.17 o -6 17 1 31.53 25.25 50.04 o -5 17 1 265.30 210.26 60.60 o 0 0 2 801.27 580.04 29.84 o -1 1 2 668.47 589.45 25.94 o 0 1 2 13.80 75.90 27.66 o 1 1 2 423.84 351.42 22.72 o -3 2 2 885.60 698.25 31.22 o -2 2 2 1418.78 1080.67 36.96 o -1 2 2 22.87 27.32 15.61 o 0 2 2 1241.79 1194.80 24.10 o 1 2 2 54.44 57.38 16.53 o 2 2 2 453.98 433.14 26.40 o -5 3 2 814.97 759.77 33.05 o -4 3 2 317.87 278.43 23.87 o -3 3 2 482.10 442.55 27.09 o -2 3 2 35.28 27.54 16.53 o -1 3 2 1549.64 1372.18 39.02 o 0 3 2 773.38 855.75 28.46 o 1 3 2 1895.80 2044.04 46.37 o 2 3 2 1727.96 1826.66 44.30 o 3 3 2 107.90 179.27 23.64 o -7 4 2 3110.83 3190.12 67.71 o -6 4 2 589.14 510.03 31.22 o 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