#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214030.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_2214030_Fobs loop_ _publ_author_name 'S\'anchez Perucha, Alejandro' 'Bolte, Michael' _publ_section_title ; (\h^5^-Cyclopentadienyl)(\h^6^-mesitylenyl)iron(II) hexafluorophosphate chloroform solvate ; _journal_coeditor_code AT2319 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1897 _journal_volume 63 _journal_year 2007 _space_group_IT_number 186 _symmetry_space_group_name_Hall 'P 6c -2c' _symmetry_space_group_name_H-M 'P 63 m c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.3640 _cell_length_b 9.3640 _cell_length_c 13.3018 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.8234 _[local]_cod_data_source_file at2319Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa691 in P63mc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.36 _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+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, 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 0 3 -14 317.22 289.80 5.67 o -2 4 -14 202.01 206.17 6.63 o -1 4 -14 294.63 282.45 4.53 o 0 4 -14 209.90 215.38 5.49 o -2 5 -14 150.38 134.68 3.14 o -1 5 -14 173.04 161.50 5.54 o -1 3 -13 73.31 80.12 5.31 o 0 3 -13 14.54 12.01 3.35 o -1 4 -13 21.33 15.24 2.73 o 0 4 -13 69.90 52.85 3.89 o -2 5 -13 8.57 3.64 2.23 o -1 5 -13 5.24 3.78 2.93 o 0 5 -13 29.40 38.14 5.15 o -2 6 -13 9.46 7.33 1.79 o -1 6 -13 18.69 14.97 2.49 o 0 2 -12 196.64 201.10 4.98 o -1 3 -12 455.14 456.12 16.99 o 0 3 -12 631.94 652.39 8.42 o -2 4 -12 493.26 510.56 25.49 o -1 4 -12 446.39 420.19 4.45 o 0 4 -12 618.19 584.63 8.22 o -2 5 -12 426.61 412.07 8.96 o -1 5 -12 350.01 345.30 11.11 o 0 5 -12 330.43 307.47 6.77 o -3 6 -12 95.25 98.97 3.85 o -2 6 -12 243.41 243.59 3.48 o -1 6 -12 121.11 102.96 3.35 o 0 6 -12 117.30 118.29 6.02 o -3 7 -12 75.38 67.69 2.91 o -2 7 -12 57.19 62.25 2.50 o 0 2 -11 127.41 137.59 4.48 o -1 3 -11 39.18 36.37 2.14 o 0 3 -11 125.62 123.53 5.44 o -1 4 -11 22.27 16.01 2.09 o 0 4 -11 21.65 20.28 2.59 o -2 5 -11 14.40 14.58 1.91 o -1 5 -11 6.75 4.31 2.39 o 0 5 -11 6.43 6.14 3.42 o -2 6 -11 52.80 51.66 2.49 o -1 6 -11 16.06 14.91 2.02 o 0 6 -11 10.33 16.20 2.78 o -3 7 -11 40.01 36.84 2.34 o -2 7 -11 0.44 0.43 1.74 o -1 7 -11 12.09 10.34 2.10 o 0 7 -11 14.00 14.79 4.78 o -3 8 -11 13.19 9.10 2.29 o -1 2 -10 151.49 137.37 3.49 o 0 2 -10 1095.49 1131.85 10.10 o -1 3 -10 571.46 576.77 11.97 o 0 3 -10 15.26 13.91 3.12 o -2 4 -10 103.88 108.20 3.28 o -1 4 -10 886.50 867.34 16.70 o 0 4 -10 217.73 213.26 4.04 o -2 5 -10 289.09 293.44 4.73 o -1 5 -10 55.54 62.50 2.48 o 0 5 -10 510.10 456.45 14.90 o -3 6 -10 393.47 405.69 4.79 o -2 6 -10 329.75 316.71 9.88 o -1 6 -10 442.70 459.39 3.54 o 0 6 -10 35.59 37.05 3.48 o -3 7 -10 390.69 412.88 3.65 o -2 7 -10 115.42 110.90 2.45 o -1 7 -10 154.90 154.42 2.69 o 0 7 -10 349.79 331.47 5.04 o -4 8 -10 218.72 211.30 6.06 o -3 8 -10 235.25 232.47 9.13 o -2 8 -10 190.38 176.93 5.71 o -1 8 -10 8.39 10.72 2.38 o 0 1 -9 180.41 180.90 5.76 o 0 2 -9 42.57 48.95 3.21 o -1 3 -9 144.96 129.17 3.58 o 0 3 -9 123.75 126.20 3.12 o -1 4 -9 206.53 200.24 2.81 o 0 4 -9 77.96 72.21 2.35 o -2 5 -9 193.16 203.66 3.55 o -1 5 -9 5.67 7.86 1.56 o 0 5 -9 64.18 64.86 3.29 o -2 6 -9 47.54 45.44 2.07 o -1 6 -9 44.67 56.07 2.06 o 0 6 -9 98.14 96.72 3.20 o -3 7 -9 77.01 74.00 3.69 o -2 7 -9 24.25 19.01 1.98 o -1 7 -9 45.42 43.91 2.14 o 0 7 -9 41.77 39.07 3.03 o -3 8 -9 24.23 25.97 2.44 o -2 8 -9 9.22 14.35 2.43 o -1 8 -9 1.28 -2.03 2.03 o 0 8 -9 23.07 30.60 5.75 o -4 9 -9 18.97 21.12 2.58 o -3 9 -9 28.17 32.17 3.50 o 0 1 -8 4689.68 5064.75 25.92 o -1 2 -8 1236.46 1292.15 26.61 o 0 2 -8 967.04 966.76 9.97 o -1 3 -8 932.20 858.01 24.06 o 0 3 -8 91.45 93.57 2.81 o -2 4 -8 106.58 113.74 3.15 o -1 4 -8 366.92 340.88 4.63 o 0 4 -8 390.09 406.62 6.45 o -2 5 -8 517.77 544.61 7.55 o -1 5 -8 2.36 0.95 1.93 o 0 5 -8 293.90 326.63 4.03 o -3 6 -8 55.36 55.11 2.85 o -2 6 -8 470.61 494.35 7.47 o -1 6 -8 308.84 323.93 2.90 o 0 6 -8 246.35 214.58 3.48 o -3 7 -8 846.40 806.80 8.71 o -2 7 -8 141.10 136.10 2.61 o -1 7 -8 334.58 344.21 6.20 o 0 7 -8 148.19 158.95 3.27 o -4 8 -8 265.44 297.91 5.63 o -3 8 -8 376.97 366.22 11.50 o -2 8 -8 211.55 198.77 3.09 o -1 8 -8 79.68 78.39 2.33 o 0 8 -8 146.10 121.40 4.56 o -4 9 -8 218.90 192.18 2.89 o -3 9 -8 104.66 95.27 2.64 o -2 9 -8 115.28 98.76 2.31 o 0 1 -7 731.39 666.33 54.16 o 0 2 -7 154.56 134.28 6.13 o -1 3 -7 855.49 777.77 14.54 o 0 3 -7 510.19 484.35 5.97 o -1 4 -7 296.21 276.21 3.60 o 0 4 -7 1092.60 1170.82 19.07 o -2 5 -7 114.28 113.32 2.51 o -1 5 -7 41.59 36.97 1.81 o 0 5 -7 282.35 378.27 4.06 o -2 6 -7 48.54 57.21 2.04 o -1 6 -7 47.20 62.95 2.21 o 0 6 -7 159.75 158.05 3.17 o -3 7 -7 29.58 29.00 1.84 o -2 7 -7 20.36 24.04 2.12 o -1 7 -7 171.62 192.10 2.55 o 0 7 -7 18.86 24.38 2.85 o -3 8 -7 6.41 4.77 1.68 o -2 8 -7 50.85 48.98 2.41 o -1 8 -7 6.79 4.22 2.05 o 0 8 -7 45.48 41.14 3.08 o -4 9 -7 48.70 45.62 2.25 o -3 9 -7 41.24 42.06 2.76 o -2 9 -7 28.70 20.11 1.96 o -1 9 -7 29.59 25.65 2.13 o -4 10 -7 28.00 27.88 2.40 o 0 1 -6 677.88 629.68 15.41 o -1 2 -6 1071.81 1067.51 35.79 o 0 2 -6 2019.33 2157.06 51.73 o -1 3 -6 1457.98 1418.46 6.71 o 0 3 -6 403.94 443.84 4.41 o -2 4 -6 562.54 527.19 5.93 o -1 4 -6 2177.30 2165.54 7.27 o 0 4 -6 1854.71 1968.22 28.22 o -2 5 -6 1067.73 1055.61 5.27 o -1 5 -6 288.26 311.28 2.83 o 0 5 -6 833.21 917.84 5.88 o -3 6 -6 1771.58 1821.66 30.43 o -2 6 -6 606.04 608.39 9.99 o -1 6 -6 442.49 476.21 3.59 o 0 6 -6 90.37 72.74 3.92 o -3 7 -6 226.04 239.58 2.95 o -2 7 -6 262.47 274.98 3.09 o -1 7 -6 441.30 472.68 7.47 o 0 7 -6 442.70 403.41 6.02 o -4 8 -6 472.78 434.69 22.41 o -3 8 -6 171.04 175.61 3.10 o -2 8 -6 307.30 297.54 3.08 o -1 8 -6 85.52 85.72 2.52 o 0 8 -6 277.70 274.09 4.35 o -4 9 -6 176.56 165.22 2.48 o -3 9 -6 52.28 62.53 2.43 o -2 9 -6 129.12 130.65 2.64 o -1 9 -6 211.87 187.44 2.96 o 0 9 -6 85.15 87.05 8.50 o -5 10 -6 27.28 27.62 6.16 o -4 10 -6 158.56 146.18 3.04 o -3 10 -6 171.88 159.60 3.18 o 0 1 -5 729.66 645.13 19.41 o 0 2 -5 265.05 252.10 5.67 o -1 3 -5 395.64 359.19 4.70 o 0 3 -5 568.26 581.61 5.11 o -1 4 -5 269.93 231.46 3.10 o 0 4 -5 414.06 429.89 4.53 o -2 5 -5 181.79 172.52 3.62 o -1 5 -5 32.32 23.90 1.79 o 0 5 -5 287.27 343.35 4.13 o -2 6 -5 345.12 390.35 3.62 o -1 6 -5 118.73 153.62 2.40 o 0 6 -5 253.98 223.40 4.69 o -3 7 -5 313.98 296.24 3.36 o -2 7 -5 3.08 2.60 1.85 o -1 7 -5 138.81 143.03 2.60 o 0 7 -5 22.90 30.85 3.01 o -3 8 -5 31.99 20.36 1.81 o -2 8 -5 39.79 40.92 2.02 o -1 8 -5 3.43 5.54 1.73 o 0 8 -5 16.23 16.76 2.78 o -4 9 -5 55.69 50.12 2.00 o -3 9 -5 62.23 68.36 2.45 o -2 9 -5 17.14 15.10 1.86 o -1 9 -5 11.33 10.11 2.09 o 0 9 -5 8.29 8.25 2.80 o -4 10 -5 14.65 12.44 1.92 o -3 10 -5 43.73 39.89 2.21 o -2 10 -5 16.75 16.51 2.48 o 0 1 -4 1918.21 1971.70 35.81 o -1 2 -4 945.21 913.59 8.40 o 0 2 -4 3577.72 3296.23 13.73 o -1 3 -4 626.30 672.29 10.02 o 0 3 -4 4327.37 4435.24 55.09 o -2 4 -4 2194.20 2202.07 12.03 o -1 4 -4 6178.05 6041.63 20.97 o 0 4 -4 742.99 942.62 6.66 o -2 5 -4 580.68 649.88 9.52 o -1 5 -4 2339.62 2418.28 9.94 o 0 5 -4 1353.95 1209.43 11.88 o -3 6 -4 1526.73 1510.59 8.97 o -2 6 -4 449.31 406.45 4.36 o -1 6 -4 511.99 614.75 4.25 o 0 6 -4 676.11 782.89 8.32 o -3 7 -4 1.00 2.87 1.90 o -2 7 -4 434.00 419.48 3.93 o -1 7 -4 155.77 132.21 2.37 o 0 7 -4 775.16 775.65 6.13 o -4 8 -4 58.87 54.35 4.67 o -3 8 -4 82.87 84.38 2.85 o -2 8 -4 185.71 188.57 2.67 o -1 8 -4 315.58 332.44 4.93 o 0 8 -4 66.00 64.40 3.27 o -4 9 -4 64.05 69.80 3.23 o -3 9 -4 213.22 194.60 2.66 o -2 9 -4 169.89 176.45 2.67 o -1 9 -4 75.17 67.48 2.20 o 0 9 -4 232.07 233.96 3.96 o -5 10 -4 180.41 175.81 4.39 o -4 10 -4 254.90 252.38 3.22 o -3 10 -4 76.77 76.57 2.66 o -2 10 -4 151.27 148.83 2.94 o 0 1 -3 7168.83 8085.00 302.02 o 0 2 -3 187.00 178.46 3.65 o -1 3 -3 424.75 403.35 5.90 o 0 3 -3 2363.47 2201.49 11.11 o -1 4 -3 441.71 378.36 3.39 o 0 4 -3 1059.30 951.37 13.76 o -2 5 -3 763.72 698.95 6.80 o -1 5 -3 528.77 448.44 3.94 o 0 5 -3 43.56 47.59 2.46 o -2 6 -3 623.52 606.34 5.74 o -1 6 -3 333.27 356.31 5.78 o 0 6 -3 425.93 421.65 4.80 o -3 7 -3 902.13 856.70 12.25 o -2 7 -3 104.02 95.30 2.53 o -1 7 -3 19.10 29.10 2.08 o 0 7 -3 128.75 148.36 3.53 o -3 8 -3 211.71 203.34 2.78 o -2 8 -3 11.36 10.35 1.94 o -1 8 -3 23.13 31.06 2.05 o 0 8 -3 32.65 33.21 2.92 o -4 9 -3 21.38 19.10 2.09 o -3 9 -3 144.93 153.24 2.87 o -2 9 -3 42.62 42.90 2.42 o -1 9 -3 44.41 37.92 2.19 o 0 9 -3 1.41 3.67 2.62 o -4 10 -3 17.79 15.10 2.03 o -3 10 -3 9.40 12.29 2.21 o -2 10 -3 22.67 23.24 2.24 o -1 10 -3 110.04 112.44 2.90 o -5 11 -3 12.65 11.19 2.31 o -4 11 -3 4.37 11.85 3.14 o 0 1 -2 5051.05 4683.00 93.07 o -1 2 -2 5542.15 5817.72 26.73 o 0 2 -2 600.18 577.54 7.07 o -1 3 -2 1846.01 1869.57 8.45 o 0 3 -2 3443.16 3124.54 31.56 o -2 4 -2 1858.04 1785.10 33.98 o -1 4 -2 316.48 377.69 3.96 o 0 4 -2 1319.45 1430.40 8.60 o -2 5 -2 1329.07 1338.48 18.68 o -1 5 -2 1000.07 977.87 6.72 o 0 5 -2 1084.68 845.30 14.03 o -3 6 -2 164.85 168.48 10.73 o -2 6 -2 1636.26 1469.40 18.99 o -1 6 -2 70.41 61.86 1.94 o 0 6 -2 1458.92 1556.07 15.29 o -3 7 -2 1299.81 1351.74 14.31 o -2 7 -2 632.09 662.86 10.89 o -1 7 -2 477.11 414.22 3.38 o 0 7 -2 288.73 259.38 4.28 o -4 8 -2 377.48 395.84 9.20 o -3 8 -2 187.14 196.50 2.78 o -2 8 -2 120.53 122.02 2.53 o -1 8 -2 647.31 649.84 10.17 o 0 8 -2 150.15 152.21 3.38 o -4 9 -2 178.75 194.17 2.78 o -3 9 -2 546.95 549.26 7.64 o -2 9 -2 25.16 22.59 2.11 o -1 9 -2 182.50 165.53 4.22 o 0 9 -2 139.60 121.95 3.52 o 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31.30 28.83 2.21 o -4 11 -1 21.41 22.95 2.55 o -1 2 0 21715.71 23279.53 332.47 o 0 2 0 2730.61 2596.02 29.75 o -1 3 0 238.56 278.09 2.67 o 0 3 0 193.13 220.04 3.32 o -2 4 0 527.82 410.59 4.04 o -1 4 0 2459.02 2347.31 13.75 o 0 4 0 304.71 346.45 3.68 o -2 5 0 1.62 4.11 1.55 o -1 5 0 382.04 323.77 2.48 o 0 5 0 338.69 354.64 3.44 o -3 6 0 5423.66 5411.75 20.40 o -2 6 0 11.41 11.89 1.42 o -1 6 0 831.65 791.67 4.91 o 0 6 0 799.99 816.39 6.22 o -3 7 0 220.26 178.28 2.28 o -2 7 0 2220.18 2303.54 18.65 o -1 7 0 0.84 3.83 1.33 o 0 7 0 679.10 736.65 4.83 o -4 8 0 3075.11 3264.88 58.06 o -3 8 0 317.74 295.03 2.58 o -2 8 0 141.20 129.50 1.86 o -1 8 0 419.90 445.96 4.70 o 0 8 0 13.26 19.39 2.12 o -4 9 0 61.05 54.77 1.92 o -3 9 0 362.76 373.23 2.87 o -2 9 0 348.52 342.61 6.29 o -1 9 0 8.82 14.61 2.01 o 0 9 0 508.94 487.39 10.47 o -5 10 0 188.78 194.82 3.51 o -4 10 0 222.85 222.54 2.64 o -3 10 0 4.77 4.03 1.51 o -2 10 0 237.85 215.30 3.08 o -1 10 0 3.88 6.08 2.40 o -5 11 0 4.92 8.44 2.55 o -4 11 0 76.05 68.09 2.84 o -3 11 0 11.69 10.71 4.90 o 0 2 1 3206.01 3044.18 32.10 o -1 3 1 1567.98 1386.12 5.59 o 0 3 1 4622.67 4461.13 37.21 o -1 4 1 125.78 119.26 1.94 o 0 4 1 868.40 774.17 5.42 o -2 5 1 70.56 74.16 1.58 o -1 5 1 191.12 182.61 1.94 o 0 5 1 150.20 140.34 2.49 o -2 6 1 496.16 465.15 3.17 o -1 6 1 89.75 102.26 1.89 o 0 6 1 386.70 416.21 3.74 o -3 7 1 351.25 357.76 2.39 o -2 7 1 50.09 48.37 1.59 o -1 7 1 500.07 540.14 3.14 o 0 7 1 83.57 95.87 2.94 o -3 8 1 88.19 107.95 1.84 o -2 8 1 210.54 212.51 2.16 o -1 8 1 33.14 40.07 1.57 o 0 8 1 71.70 74.70 2.55 o -4 9 1 198.00 199.34 2.39 o -3 9 1 90.45 85.89 1.90 o -2 9 1 48.63 51.18 1.70 o -1 9 1 27.36 32.26 1.65 o 0 9 1 3.93 5.66 2.17 o -4 10 1 53.16 50.64 2.11 o -3 10 1 141.02 138.05 2.14 o -2 10 1 22.57 23.78 1.93 o -1 10 1 31.86 33.24 2.12 o -5 11 1 31.92 27.88 1.83 o -4 11 1 20.85 24.20 1.93 o 0 1 2 5298.60 5274.46 55.79 o -1 2 2 5269.94 5541.94 25.01 o 0 2 2 500.69 483.49 7.23 o -1 3 2 1880.50 1920.77 6.48 o 0 3 2 3383.20 3108.29 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