#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018321.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_2018321_Fobs loop_ _publ_author_name 'Hendsbee, Arthur D.' 'Masuda, Jason D.' 'Pi\'orko, Adam' _publ_section_title ; [\h^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](\h^5^-cyclopentadienyl)iron(II) hexafluoridophosphate and (\h^5^-cyclopentadienyl){2-[\h^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate ; _journal_coeditor_code FN3089 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m391 _journal_page_last m394 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.608 _cell_angle_gamma 90.000 _cell_length_a 10.9764 _cell_length_b 9.4221 _cell_length_c 19.3929 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8433 _cod_data_source_file fn3089IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AP08_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.24 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3426.35 3212.64 61.67 o 4 0 0 318.96 337.05 20.84 o 6 0 0 3467.78 3263.74 82.58 o 8 0 0 1793.69 1866.32 49.83 o 10 0 0 10.21 -4.50 20.24 o 12 0 0 5462.59 5504.85 205.03 o 1 1 0 6923.69 7038.36 86.88 o 2 1 0 20384.57 19480.41 366.87 o 3 1 0 3610.34 3509.09 56.16 o 4 1 0 256.23 288.27 16.74 o 5 1 0 459.48 428.90 15.49 o 6 1 0 733.26 750.85 21.48 o 7 1 0 367.85 466.25 18.88 o 8 1 0 2304.18 2120.79 42.52 o 9 1 0 175.67 199.62 22.73 o 10 1 0 280.18 191.02 41.15 o 11 1 0 4.25 40.73 32.94 o 12 1 0 61.40 61.55 36.04 o 0 2 0 81360.35 81844.51 1330.76 o 1 2 0 2.83 3.33 5.85 o 2 2 0 791.85 782.87 20.38 o 3 2 0 94.78 143.48 10.97 o 4 2 0 4905.40 4773.06 70.57 o 5 2 0 108.72 176.52 13.59 o 6 2 0 9995.26 9742.09 133.39 o 7 2 0 81.03 67.91 11.79 o 8 2 0 2276.87 2290.67 59.29 o 9 2 0 6.18 23.50 28.81 o 10 2 0 346.75 325.98 49.30 o 11 2 0 373.16 269.78 49.54 o 12 2 0 2534.74 2475.22 127.64 o 1 3 0 308.08 315.40 20.86 o 2 3 0 403.14 399.67 17.98 o 3 3 0 2988.05 2876.29 53.70 o 4 3 0 1083.28 1165.51 45.28 o 5 3 0 8003.84 7842.55 111.56 o 6 3 0 495.50 461.27 20.57 o 7 3 0 3581.69 3789.95 112.51 o 8 3 0 3558.00 3660.68 83.45 o 9 3 0 899.79 954.56 82.38 o 10 3 0 397.11 276.86 55.62 o 12 3 0 75.44 107.70 42.07 o 0 4 0 1.11 0.49 13.00 o 1 4 0 444.12 537.43 21.82 o 2 4 0 246.99 241.83 17.23 o 3 4 0 17.58 25.70 8.88 o 4 4 0 686.64 695.07 32.62 o 5 4 0 2655.02 2681.07 74.80 o 6 4 0 3285.03 3520.06 65.63 o 7 4 0 194.49 197.19 43.51 o 8 4 0 744.89 711.14 62.90 o 9 4 0 149.17 202.44 52.21 o 10 4 0 86.89 129.08 48.93 o 1 5 0 9863.74 10217.16 146.56 o 2 5 0 42.83 32.76 10.29 o 3 5 0 2895.86 2719.02 56.70 o 4 5 0 2011.46 2173.84 61.65 o 5 5 0 2153.42 2110.15 69.58 o 6 5 0 3207.13 3315.19 131.55 o 7 5 0 1534.31 1553.04 57.38 o 8 5 0 316.71 380.22 32.90 o 9 5 0 2929.81 3184.55 163.50 o 10 5 0 17.59 34.49 41.22 o 11 5 0 1526.54 1724.90 129.42 o 0 6 0 29.36 26.10 15.58 o 1 6 0 329.69 414.85 44.59 o 2 6 0 4909.35 4709.70 86.61 o 3 6 0 754.42 686.97 29.85 o 4 6 0 1239.85 1137.94 37.77 o 5 6 0 345.01 396.93 25.17 o 6 6 0 475.83 533.86 36.79 o 7 6 0 970.25 1022.14 48.81 o 8 6 0 50.54 64.40 26.76 o 9 6 0 27.56 34.78 40.55 o 10 6 0 650.19 644.85 87.49 o 1 7 0 354.87 390.85 25.84 o 2 7 0 376.17 414.16 34.30 o 3 7 0 3355.29 3406.70 74.70 o 4 7 0 134.11 166.85 20.80 o 5 7 0 204.20 179.60 27.04 o 6 7 0 229.21 196.99 28.64 o 7 7 0 571.04 546.77 40.40 o 8 7 0 218.77 226.15 40.46 o 9 7 0 1232.44 1352.30 121.52 o 10 7 0 16.23 -14.66 44.05 o 0 8 0 24.75 26.81 22.07 o 1 8 0 47.85 60.28 16.54 o 2 8 0 4373.96 4306.12 91.06 o 3 8 0 287.94 321.35 28.33 o 4 8 0 1403.78 1396.59 60.78 o 5 8 0 119.94 110.10 25.99 o 6 8 0 218.01 235.94 33.97 o 7 8 0 75.91 59.85 24.64 o 8 8 0 986.03 1017.40 70.40 o 9 8 0 64.17 117.76 39.37 o 1 9 0 407.24 380.94 50.76 o 2 9 0 94.67 66.62 19.75 o 3 9 0 902.76 917.31 43.45 o 4 9 0 86.21 105.59 27.39 o 5 9 0 10.55 14.37 22.36 o 6 9 0 16.85 23.04 29.77 o 7 9 0 48.99 53.24 26.18 o 0 10 0 301.98 419.46 60.08 o 1 10 0 346.34 320.63 55.31 o 2 10 0 883.00 914.47 47.09 o 3 10 0 24.06 -8.99 21.05 o 4 10 0 1035.71 1108.23 62.98 o 5 10 0 48.45 -3.94 24.64 o 1 11 0 499.83 546.88 53.96 o 2 11 0 28.14 37.45 27.94 o -11 0 1 18.60 65.49 33.66 o -9 0 1 122.49 78.22 28.98 o -7 0 1 592.99 485.68 29.69 o -5 0 1 0.64 -6.66 7.00 o -3 0 1 20044.02 19170.38 261.06 o -1 0 1 6443.65 6450.44 160.05 o 1 0 1 16378.59 12964.44 305.59 o 3 0 1 3710.14 3935.93 77.96 o 5 0 1 170.38 157.40 16.90 o 7 0 1 2590.96 2302.69 53.43 o 9 0 1 115.83 81.94 29.20 o 11 0 1 906.76 859.09 71.36 o -12 1 1 0.09 20.23 33.61 o -11 1 1 251.66 263.35 50.73 o -10 1 1 41.12 5.30 25.71 o -9 1 1 3470.72 3309.30 93.16 o -8 1 1 0.04 13.12 10.01 o -7 1 1 8446.30 8002.93 92.08 o -6 1 1 651.35 640.69 27.78 o -5 1 1 1885.36 2018.98 54.99 o -4 1 1 6532.09 6917.16 92.96 o -3 1 1 2819.80 3115.69 49.29 o -2 1 1 2290.95 2354.23 39.52 o -1 1 1 21242.29 22150.34 258.57 o 0 1 1 5.59 13.60 3.41 o 1 1 1 2245.32 2195.59 45.01 o 2 1 1 1681.46 1768.29 30.87 o 3 1 1 1372.98 1495.63 29.18 o 4 1 1 4387.77 4204.66 54.86 o 5 1 1 279.34 265.79 13.18 o 6 1 1 95.25 95.70 10.51 o 7 1 1 3056.42 3155.48 50.95 o 8 1 1 100.63 105.41 13.82 o 9 1 1 581.66 539.72 47.95 o 10 1 1 1147.46 1077.12 53.73 o 11 1 1 2421.92 2647.33 126.80 o 12 1 1 109.27 190.25 47.95 o -12 2 1 1244.38 1355.44 93.42 o -11 2 1 11.46 -6.90 27.46 o -10 2 1 48.74 65.19 29.89 o -9 2 1 1236.90 1221.55 44.86 o -8 2 1 833.94 861.46 45.90 o -7 2 1 316.97 266.70 23.11 o -6 2 1 6441.04 6626.42 100.36 o -5 2 1 889.72 897.19 25.24 o -4 2 1 1137.25 1093.47 28.18 o -3 2 1 4260.42 4434.39 64.46 o -2 2 1 249.72 227.44 13.53 o -1 2 1 11413.74 11613.84 167.77 o 0 2 1 3535.50 3721.90 73.36 o 1 2 1 2745.28 2713.37 43.33 o 2 2 1 2839.96 2831.96 53.55 o 3 2 1 6148.77 6403.00 88.12 o 4 2 1 1032.63 1021.26 25.45 o 5 2 1 358.56 315.99 16.60 o 6 2 1 1340.57 1599.36 36.61 o 7 2 1 636.23 612.44 23.92 o 8 2 1 3392.69 3113.54 89.38 o 9 2 1 28.06 -27.36 27.36 o 10 2 1 270.40 309.30 54.71 o 11 2 1 387.47 433.68 61.29 o 12 2 1 7.15 -16.15 28.05 o -12 3 1 0.42 30.13 36.49 o -11 3 1 5.53 2.50 28.40 o -9 3 1 587.79 585.01 48.78 o -8 3 1 222.71 251.43 25.57 o -7 3 1 3943.48 3675.44 81.27 o -6 3 1 1810.85 1777.62 39.19 o -5 3 1 1096.59 1076.70 28.63 o -4 3 1 984.20 998.38 26.60 o -3 3 1 7.08 -0.13 6.33 o -2 3 1 1975.13 1900.15 37.80 o -1 3 1 3394.28 3300.89 54.59 o 0 3 1 1060.75 1026.10 48.08 o 1 3 1 87.21 108.82 11.22 o 2 3 1 170.59 180.25 15.39 o 3 3 1 142.51 201.71 14.68 o 4 3 1 1722.76 1567.03 40.21 o 5 3 1 6639.54 6947.64 101.95 o 6 3 1 249.68 232.67 17.31 o 7 3 1 370.06 381.80 21.28 o 8 3 1 266.72 302.46 32.54 o 9 3 1 287.07 236.22 50.98 o 10 3 1 2036.50 1958.24 117.70 o 12 3 1 91.46 129.23 41.57 o -12 4 1 1201.71 1225.02 90.98 o -10 4 1 44.70 44.90 39.05 o -9 4 1 423.30 443.48 86.89 o -8 4 1 748.81 675.28 29.12 o -7 4 1 385.35 390.97 44.27 o -6 4 1 2446.81 2474.39 111.93 o -5 4 1 325.64 359.80 19.47 o -4 4 1 4657.88 4724.38 77.74 o -3 4 1 322.62 422.56 19.99 o -2 4 1 2199.20 1981.21 42.66 o -1 4 1 3921.97 4146.02 69.28 o 0 4 1 4914.04 4734.26 98.12 o 1 4 1 1153.59 1261.08 33.11 o 2 4 1 10178.11 9651.55 134.66 o 3 4 1 18.29 23.02 8.79 o 4 4 1 2304.67 2012.64 44.44 o 5 4 1 1452.56 1434.04 37.46 o 6 4 1 2131.77 2139.12 54.62 o 7 4 1 54.69 37.28 14.75 o 8 4 1 2328.54 2277.99 82.67 o 9 4 1 532.96 471.17 66.35 o 10 4 1 21.79 10.61 38.62 o 11 4 1 249.71 209.08 59.93 o -10 5 1 101.69 76.13 45.77 o -9 5 1 38.48 7.04 23.48 o -8 5 1 108.63 128.34 23.27 o -7 5 1 226.73 260.25 28.30 o -6 5 1 424.64 489.19 32.11 o -5 5 1 1144.00 1128.11 34.88 o -4 5 1 880.67 859.28 30.34 o -3 5 1 29.94 17.57 9.49 o -2 5 1 1491.18 1523.82 40.01 o -1 5 1 2.48 10.50 8.84 o 0 5 1 876.26 928.59 33.50 o 1 5 1 663.17 640.18 26.37 o 2 5 1 2122.02 2170.28 49.32 o 3 5 1 1473.77 1664.53 56.23 o 4 5 1 1964.92 1913.07 46.65 o 5 5 1 1187.35 1176.38 36.48 o 6 5 1 285.63 280.91 27.84 o 7 5 1 696.21 690.78 45.00 o 8 5 1 1256.19 1242.64 104.81 o 9 5 1 21.76 -9.81 38.07 o 10 5 1 258.70 342.58 70.22 o 11 5 1 88.80 71.39 51.11 o -10 6 1 1452.63 1620.19 126.73 o -9 6 1 15.28 20.48 39.84 o -8 6 1 1272.65 1313.61 56.60 o -7 6 1 63.13 71.66 22.79 o -6 6 1 748.96 678.19 39.29 o -5 6 1 232.74 297.75 30.52 o -4 6 1 2672.77 2659.81 60.50 o -3 6 1 979.60 1027.34 39.50 o -2 6 1 814.80 774.87 30.89 o -1 6 1 1222.08 1391.16 41.17 o 0 6 1 3675.94 3532.88 71.13 o 1 6 1 146.59 182.40 38.55 o 2 6 1 4582.82 4212.41 80.28 o 3 6 1 1133.01 1053.65 36.50 o 4 6 1 156.69 196.07 19.77 o 5 6 1 8.10 9.00 11.61 o 6 6 1 760.14 875.71 43.72 o 7 6 1 275.31 287.46 31.94 o 8 6 1 1163.34 1142.19 67.97 o 9 6 1 792.82 868.48 93.58 o 10 6 1 370.73 549.49 89.13 o -10 7 1 59.13 62.95 51.86 o -9 7 1 546.79 583.90 55.14 o -8 7 1 81.38 124.31 28.06 o -7 7 1 1491.83 1402.90 60.62 o -6 7 1 834.37 869.02 47.90 o -5 7 1 1429.53 1407.53 58.27 o -4 7 1 1310.14 1273.78 43.20 o -3 7 1 631.91 579.97 41.53 o -2 7 1 1.53 18.87 12.07 o -1 7 1 93.36 121.27 17.86 o 0 7 1 0.31 8.71 11.68 o 1 7 1 1455.78 1444.11 45.76 o 2 7 1 1849.79 1867.17 52.59 o 3 7 1 109.79 109.13 18.08 o 4 7 1 730.85 670.14 33.03 o 5 7 1 22.81 8.28 16.99 o 6 7 1 7.47 -5.00 16.44 o 7 7 1 22.41 33.25 20.22 o 8 7 1 2299.09 2355.97 99.01 o 9 7 1 1486.41 1669.67 130.55 o 10 7 1 150.61 281.71 71.22 o -9 8 1 64.00 104.35 47.87 o -8 8 1 49.63 43.36 24.79 o -7 8 1 46.49 54.24 24.64 o -6 8 1 320.42 294.68 36.00 o -5 8 1 16.68 25.69 20.31 o -4 8 1 804.70 826.56 48.08 o -3 8 1 681.70 670.86 35.31 o -2 8 1 1.97 33.52 14.49 o -1 8 1 9.83 1.86 13.82 o 0 8 1 1892.64 1800.42 55.39 o 1 8 1 904.68 804.97 44.09 o 2 8 1 1198.11 1203.69 45.39 o 3 8 1 673.68 684.57 35.61 o 4 8 1 112.10 118.32 20.79 o 5 8 1 479.68 478.71 40.59 o 6 8 1 467.47 478.43 58.04 o 7 8 1 181.64 226.54 45.06 o 8 8 1 76.41 46.35 31.03 o 9 8 1 604.47 525.03 89.57 o -7 9 1 1042.17 1034.89 78.73 o -6 9 1 65.78 52.03 24.90 o -5 9 1 723.59 791.72 52.21 o -4 9 1 412.93 413.35 42.53 o -3 9 1 1953.51 1827.62 72.38 o -2 9 1 12.38 40.10 17.98 o -1 9 1 390.94 467.38 33.84 o 0 9 1 186.36 172.62 32.31 o 1 9 1 1474.25 1415.33 52.66 o 2 9 1 244.71 260.02 28.40 o 3 9 1 874.59 844.06 42.16 o 4 9 1 121.51 120.58 29.06 o 5 9 1 599.00 536.81 45.28 o 6 9 1 126.96 128.95 30.06 o 7 9 1 401.83 497.57 48.74 o -5 10 1 28.69 37.15 25.83 o -4 10 1 12.59 3.44 25.74 o -3 10 1 207.40 194.41 34.45 o -2 10 1 315.94 317.15 32.87 o -1 10 1 12.14 -1.77 17.66 o 0 10 1 11.72 12.75 18.76 o 1 10 1 965.55 954.88 47.29 o 2 10 1 82.66 111.03 24.40 o 3 10 1 68.17 56.62 27.06 o 4 10 1 0.31 44.24 24.76 o 5 10 1 1.05 -4.36 24.86 o -2 11 1 93.51 70.55 31.57 o -1 11 1 377.18 394.05 38.34 o 0 11 1 67.33 61.72 22.06 o 1 11 1 234.56 243.24 32.16 o 2 11 1 70.06 74.62 24.34 o -10 0 2 4144.00 4210.23 157.55 o -8 0 2 788.17 706.96 56.99 o -6 0 2 9295.95 9633.80 146.98 o -4 0 2 828.11 1221.40 30.05 o -2 0 2 143.04 118.75 11.43 o 0 0 2 5714.31 5741.10 140.90 o 2 0 2 63896.34 66203.62 1511.11 o 4 0 2 2417.04 2258.24 54.07 o 6 0 2 7110.29 7327.73 144.37 o 8 0 2 1280.56 1334.50 62.47 o 10 0 2 1828.61 1968.09 102.88 o 12 0 2 34.21 36.07 35.20 o -12 1 2 0.76 -10.95 29.30 o -11 1 2 107.48 40.58 33.09 o -10 1 2 952.25 882.61 68.86 o -9 1 2 304.12 308.16 29.13 o -8 1 2 2771.91 2664.39 55.82 o -7 1 2 559.69 609.10 22.78 o -6 1 2 4222.99 4533.66 62.91 o -5 1 2 715.14 710.00 20.83 o -4 1 2 756.70 809.30 30.51 o -3 1 2 2082.98 2038.78 52.83 o -2 1 2 51035.73 50560.66 805.65 o -1 1 2 10127.71 10581.50 128.51 o 0 1 2 199.20 276.13 10.35 o 1 1 2 5465.32 5478.72 61.40 o 2 1 2 5146.09 5210.02 60.63 o 3 1 2 3308.66 3404.71 46.82 o 4 1 2 21.48 11.68 5.65 o 5 1 2 390.34 403.09 16.59 o 6 1 2 5556.91 5526.47 73.35 o 7 1 2 2388.01 2362.91 41.94 o 8 1 2 590.05 520.58 29.77 o 9 1 2 114.26 93.26 22.85 o 10 1 2 7662.60 7877.02 190.36 o 11 1 2 364.06 392.41 39.54 o 12 1 2 126.85 164.95 49.65 o -12 2 2 1025.28 1059.04 84.66 o -11 2 2 37.09 18.77 30.58 o -10 2 2 2119.33 2306.75 108.79 o -9 2 2 533.47 512.16 40.17 o -8 2 2 677.16 689.72 36.04 o -7 2 2 2351.82 2492.22 62.48 o -6 2 2 14979.23 15916.58 203.07 o -5 2 2 5310.75 5584.81 81.20 o -4 2 2 1644.43 1607.45 47.33 o -3 2 2 20.00 19.90 5.87 o -2 2 2 38.65 29.28 6.27 o -1 2 2 5829.57 5703.75 98.64 o 0 2 2 155.52 231.22 21.16 o 1 2 2 26533.17 26789.97 437.08 o 2 2 2 19859.95 20646.95 249.40 o 3 2 2 1218.03 1162.06 26.98 o 4 2 2 2.60 1.22 6.41 o 5 2 2 138.29 127.30 12.63 o 6 2 2 2145.82 2187.91 43.94 o 7 2 2 58.27 51.14 14.23 o 8 2 2 1393.65 1320.56 85.68 o 9 2 2 20.83 12.56 29.48 o 10 2 2 366.53 420.00 63.55 o 11 2 2 646.39 704.48 65.74 o 12 2 2 185.74 97.97 43.92 o -12 3 2 93.16 98.30 40.84 o -11 3 2 251.00 249.81 49.25 o -10 3 2 1521.25 1380.50 84.50 o -9 3 2 1127.31 1163.09 48.00 o -8 3 2 534.04 454.34 31.10 o -7 3 2 5102.80 5514.53 171.91 o -6 3 2 3.57 22.10 11.56 o -5 3 2 13538.15 13364.42 207.37 o -4 3 2 2886.67 2994.91 53.80 o -3 3 2 5300.38 4995.31 78.49 o -2 3 2 273.39 365.00 18.71 o -1 3 2 1162.78 1167.90 33.17 o 0 3 2 1014.83 1013.33 31.16 o 1 3 2 1143.04 1116.53 28.50 o 2 3 2 4910.92 5055.54 76.61 o 3 3 2 1227.42 1325.52 31.91 o 4 3 2 4317.34 4234.24 69.00 o 5 3 2 503.06 526.55 29.79 o 6 3 2 1749.96 1726.46 40.75 o 7 3 2 2851.03 2601.68 53.47 o 8 3 2 115.93 139.92 40.14 o 9 3 2 313.53 324.80 57.77 o 10 3 2 2862.46 2949.30 149.39 o 12 3 2 606.51 629.17 70.87 o -12 4 2 570.81 567.63 65.16 o -10 4 2 223.59 169.45 53.25 o -9 4 2 158.31 128.78 22.58 o -8 4 2 1581.46 1565.55 87.20 o -7 4 2 646.85 665.18 65.55 o -6 4 2 217.14 278.56 29.40 o -5 4 2 3312.94 3364.18 55.70 o -4 4 2 1.09 0.62 7.17 o -3 4 2 3409.12 3203.28 58.46 o -2 4 2 2937.76 3016.61 55.69 o -1 4 2 2782.18 2513.35 63.83 o 0 4 2 2850.29 2993.82 55.65 o 1 4 2 457.13 368.21 19.50 o 2 4 2 1611.54 1571.09 38.58 o 3 4 2 3843.19 3835.74 67.32 o 4 4 2 504.18 549.62 29.59 o 5 4 2 569.05 591.76 32.50 o 6 4 2 271.97 294.82 20.54 o 7 4 2 3278.05 3339.79 119.83 o 8 4 2 749.03 809.02 77.02 o 9 4 2 561.82 550.32 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