#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018320.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_2018320_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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.183 _cell_angle_gamma 90.000 _cell_length_a 7.0002 _cell_length_b 13.4011 _cell_length_c 8.8047 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file fn3089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AP06_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.19 _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' 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 1 -15 0 167.53 249.94 36.71 o 2 -15 0 15.72 42.97 28.39 o 0 -14 0 475.81 647.13 65.59 o 1 -14 0 9.51 -6.02 21.74 o 2 -14 0 124.90 171.50 31.50 o 3 -14 0 117.21 81.63 31.11 o 1 -13 0 290.77 267.90 34.07 o 2 -13 0 285.52 239.18 33.63 o 3 -13 0 369.51 333.38 29.20 o 4 -13 0 350.92 385.98 31.97 o 0 -12 0 630.79 643.50 62.22 o 1 -12 0 490.83 720.87 46.70 o 2 -12 0 276.35 262.82 25.28 o 3 -12 0 77.37 69.28 19.36 o 4 -12 0 18.63 79.53 16.54 o 5 -12 0 478.89 480.01 31.80 o 1 -11 0 324.84 408.93 34.70 o 2 -11 0 648.56 454.51 29.25 o 3 -11 0 1514.27 1503.46 48.55 o 4 -11 0 196.81 260.37 21.65 o 5 -11 0 27.40 27.29 17.51 o 0 -10 0 697.16 876.07 73.63 o 1 -10 0 961.19 980.30 43.14 o 2 -10 0 217.20 179.75 23.01 o 3 -10 0 259.00 190.04 17.17 o 4 -10 0 1235.85 1266.23 43.04 o 5 -10 0 432.00 405.96 28.06 o 6 -10 0 582.68 656.88 42.98 o 1 -9 0 1329.36 1312.80 51.48 o 2 -9 0 205.58 192.35 15.73 o 3 -9 0 1146.48 1145.68 44.64 o 4 -9 0 179.15 178.89 17.41 o 5 -9 0 122.89 189.57 18.78 o 6 -9 0 221.22 178.87 28.76 o 0 -8 0 4427.47 6274.30 346.12 o 1 -8 0 5608.96 6599.59 271.11 o 2 -8 0 1421.10 1437.03 44.62 o 3 -8 0 351.21 321.16 19.04 o 4 -8 0 565.38 563.37 25.03 o 5 -8 0 53.08 328.97 27.26 o 6 -8 0 228.56 280.59 34.20 o 7 -8 0 67.05 45.50 24.81 o 1 -7 0 221.36 246.38 18.68 o 2 -7 0 3193.16 3180.28 93.68 o 3 -7 0 889.36 890.58 31.43 o 4 -7 0 365.31 377.31 20.21 o 5 -7 0 74.25 97.71 16.87 o 6 -7 0 44.40 53.39 21.62 o 7 -7 0 31.70 26.49 22.99 o 0 -6 0 1139.98 1561.92 68.29 o 1 -6 0 843.42 701.50 31.13 o 2 -6 0 566.48 527.70 21.52 o 3 -6 0 324.28 283.56 22.60 o 4 -6 0 978.99 996.75 34.03 o 5 -6 0 209.03 235.09 20.71 o 6 -6 0 904.94 880.04 48.44 o 7 -6 0 140.08 125.38 26.51 o 1 -5 0 764.52 742.24 25.50 o 2 -5 0 659.30 585.21 22.53 o 3 -5 0 2012.86 2168.84 108.39 o 4 -5 0 57.73 89.94 13.10 o 5 -5 0 27.68 37.42 13.55 o 6 -5 0 94.80 98.87 23.17 o 7 -5 0 385.86 406.07 35.90 o 0 -4 0 9130.52 13483.71 525.96 o 1 -4 0 3111.55 2914.81 81.84 o 2 -4 0 210.26 152.66 12.00 o 3 -4 0 162.01 219.97 16.24 o 4 -4 0 755.29 750.10 31.34 o 5 -4 0 167.39 221.10 19.78 o 6 -4 0 694.90 707.11 42.04 o 7 -4 0 304.53 254.56 31.84 o 8 -4 0 72.10 5.64 40.71 o 1 -3 0 64.60 69.19 7.29 o 2 -3 0 1834.33 1857.58 53.51 o 3 -3 0 1101.25 1100.06 40.26 o 4 -3 0 1080.55 1201.39 43.96 o 5 -3 0 211.77 295.24 21.05 o 6 -3 0 106.80 124.71 23.89 o 7 -3 0 87.56 57.94 24.30 o 8 -3 0 277.96 343.51 40.21 o 0 -2 0 2272.73 3354.95 132.89 o 1 -2 0 1539.85 1178.11 34.63 o 2 -2 0 467.86 380.15 18.76 o 3 -2 0 773.83 715.36 23.74 o 4 -2 0 771.37 954.89 30.39 o 5 -2 0 1873.71 1889.01 64.48 o 6 -2 0 393.67 315.53 31.65 o 7 -2 0 193.23 183.97 28.09 o 8 -2 0 113.87 102.68 28.11 o 1 -1 0 2325.67 2393.28 65.59 o 2 -1 0 2788.77 2184.74 74.84 o 3 -1 0 782.78 719.35 41.43 o 4 -1 0 1290.24 1440.06 43.25 o 5 -1 0 753.44 705.17 26.83 o 6 -1 0 3.80 39.03 44.59 o 7 -1 0 99.81 86.23 23.51 o 8 -1 0 193.16 242.65 35.21 o 1 0 0 5602.84 5637.36 146.88 o 2 0 0 3223.49 3017.94 80.77 o 3 0 0 25.43 42.97 8.18 o 5 0 0 20.63 278.10 22.34 o 6 0 0 424.95 500.58 29.11 o 7 0 0 135.36 161.64 27.05 o 8 0 0 0.22 15.27 23.97 o 1 1 0 2331.63 2466.16 92.97 o 2 1 0 2865.44 2237.40 62.62 o 3 1 0 758.40 662.54 23.77 o 4 1 0 1316.37 1478.24 56.47 o 5 1 0 760.23 721.17 37.95 o 6 1 0 3.76 14.66 32.41 o 7 1 0 96.90 64.76 21.81 o 8 1 0 192.48 262.29 38.37 o 0 2 0 2266.03 3309.82 172.41 o 1 2 0 1593.54 1263.04 48.97 o 2 2 0 453.97 361.55 23.07 o 3 2 0 773.19 716.78 25.21 o 4 2 0 759.84 929.48 30.83 o 5 2 0 1866.33 1864.36 56.67 o 6 2 0 388.97 388.61 31.02 o 7 2 0 192.22 243.91 29.62 o 8 2 0 113.42 65.08 51.34 o 1 3 0 70.53 56.04 9.04 o 2 3 0 1849.76 1920.50 76.02 o 3 3 0 1102.99 1146.26 41.34 o 4 3 0 1085.35 1222.73 42.85 o 5 3 0 210.70 275.79 20.47 o 6 3 0 105.49 105.47 17.31 o 7 3 0 90.90 96.41 25.91 o 8 3 0 279.21 199.12 56.00 o 0 4 0 9114.64 13272.22 684.47 o 1 4 0 3085.51 3075.70 116.39 o 2 4 0 212.09 123.97 16.21 o 3 4 0 162.87 180.76 20.16 o 4 4 0 759.37 771.28 32.63 o 5 4 0 153.02 172.56 18.63 o 6 4 0 695.42 713.74 43.62 o 7 4 0 302.34 263.86 34.81 o 8 4 0 70.72 53.88 27.74 o 1 5 0 753.16 791.21 36.13 o 2 5 0 677.27 633.62 31.61 o 3 5 0 2006.53 2052.86 87.40 o 4 5 0 66.29 90.25 14.54 o 5 5 0 30.21 70.22 14.94 o 6 5 0 95.03 183.93 99.30 o 7 5 0 386.96 391.39 39.02 o 0 6 0 1138.12 1523.20 85.82 o 1 6 0 882.14 746.08 27.92 o 2 6 0 569.08 558.50 37.33 o 3 6 0 327.37 252.35 22.90 o 4 6 0 972.85 987.15 74.41 o 5 6 0 210.23 218.25 21.21 o 6 6 0 898.08 930.94 51.01 o 7 6 0 143.30 62.67 26.02 o 1 7 0 212.20 207.17 22.12 o 2 7 0 3202.33 3237.11 128.40 o 3 7 0 873.19 933.76 45.50 o 4 7 0 352.91 364.42 28.86 o 5 7 0 69.30 68.78 19.97 o 6 7 0 43.09 37.37 23.46 o 7 7 0 30.40 30.27 34.09 o 0 8 0 4380.27 6056.28 237.06 o 1 8 0 5556.77 6164.66 196.90 o 2 8 0 1412.54 1397.19 63.60 o 3 8 0 351.30 330.19 26.67 o 4 8 0 579.90 512.57 35.01 o 5 8 0 51.81 246.79 25.72 o 6 8 0 233.12 248.04 32.03 o 7 8 0 69.09 12.53 28.13 o 1 9 0 1337.97 1173.68 44.38 o 2 9 0 210.17 176.55 22.63 o 3 9 0 1167.25 1073.58 55.17 o 4 9 0 192.56 219.71 28.12 o 5 9 0 125.49 146.09 26.20 o 6 9 0 220.74 125.02 29.01 o 0 10 0 735.92 954.43 46.60 o 1 10 0 989.42 1027.85 49.50 o 2 10 0 214.12 164.98 21.45 o 3 10 0 258.20 150.80 25.02 o 4 10 0 1220.10 1200.47 102.15 o 5 10 0 420.72 356.03 35.08 o 6 10 0 581.11 504.15 43.54 o 1 11 0 330.33 313.56 23.83 o 2 11 0 667.34 472.98 34.03 o 3 11 0 1488.05 1378.62 69.32 o 4 11 0 201.31 230.77 29.69 o 5 11 0 24.54 -29.96 19.97 o 0 12 0 606.48 627.69 61.19 o 1 12 0 482.36 674.04 34.71 o 2 12 0 268.93 207.91 27.59 o 3 12 0 76.83 67.01 21.07 o 4 12 0 17.44 24.05 21.91 o 5 12 0 479.66 403.43 39.29 o 1 13 0 297.65 260.74 24.97 o 2 13 0 288.10 231.54 25.09 o 3 13 0 381.48 282.04 32.72 o 4 13 0 361.58 323.64 35.92 o 0 14 0 493.58 574.02 61.71 o 1 14 0 9.77 16.41 20.48 o 2 14 0 123.97 138.92 21.74 o 3 14 0 116.33 75.56 21.26 o 1 15 0 164.56 252.53 33.62 o 2 15 0 18.67 17.73 40.71 o -2 -15 1 157.57 169.41 32.81 o -1 -15 1 419.39 464.02 42.24 o 0 -15 1 58.22 54.02 27.12 o 1 -15 1 252.66 300.76 39.19 o 2 -15 1 30.22 28.15 38.63 o -3 -14 1 32.60 -9.62 19.88 o -2 -14 1 40.66 57.96 20.40 o -1 -14 1 299.99 265.53 36.11 o 0 -14 1 674.31 1027.28 60.08 o 1 -14 1 225.02 216.69 33.57 o 2 -14 1 167.56 235.64 36.00 o 3 -14 1 143.70 197.05 35.91 o -4 -13 1 198.93 291.96 49.51 o -3 -13 1 450.06 447.75 32.04 o -2 -13 1 827.81 707.85 38.84 o -1 -13 1 268.40 255.09 34.92 o 0 -13 1 1.91 -5.71 28.52 o 1 -13 1 467.02 438.60 39.68 o 2 -13 1 204.44 269.20 35.50 o 3 -13 1 256.01 284.89 56.39 o 4 -13 1 533.62 493.04 42.89 o -5 -12 1 473.76 609.22 33.79 o -4 -12 1 253.72 243.29 21.55 o -3 -12 1 25.57 5.26 17.43 o -2 -12 1 27.53 2.30 14.41 o -1 -12 1 425.81 504.93 31.11 o 0 -12 1 20.20 65.28 21.72 o 1 -12 1 355.12 449.35 54.58 o 2 -12 1 242.27 215.89 31.71 o 3 -12 1 86.28 125.78 26.45 o 4 -12 1 273.05 180.15 21.79 o 5 -12 1 720.06 594.53 34.84 o -6 -11 1 156.55 121.22 32.67 o -5 -11 1 0.70 3.53 14.92 o -4 -11 1 290.02 313.90 22.67 o -3 -11 1 492.92 575.18 37.31 o -2 -11 1 843.80 671.61 35.66 o -1 -11 1 834.96 793.12 52.68 o 0 -11 1 707.58 711.25 45.46 o 1 -11 1 273.20 413.73 38.37 o 2 -11 1 329.47 289.26 32.45 o 3 -11 1 151.75 229.69 24.21 o 4 -11 1 373.00 394.84 24.45 o 5 -11 1 147.18 183.69 23.92 o -6 -10 1 278.52 230.17 33.23 o -5 -10 1 199.89 295.40 22.33 o -4 -10 1 409.88 692.69 32.11 o -3 -10 1 240.32 224.07 18.67 o -2 -10 1 150.16 193.41 16.68 o -1 -10 1 1304.00 1282.91 50.83 o 0 -10 1 4776.85 6415.57 212.04 o 1 -10 1 400.16 660.13 42.00 o 2 -10 1 1613.52 1484.89 67.82 o 3 -10 1 740.09 686.25 29.19 o 4 -10 1 258.30 314.18 21.71 o 5 -10 1 75.17 150.12 21.48 o 6 -10 1 232.47 249.60 49.91 o -6 -9 1 24.61 26.25 22.30 o -5 -9 1 285.69 265.18 20.98 o -4 -9 1 110.59 121.69 18.18 o -3 -9 1 980.47 913.74 33.14 o -2 -9 1 530.67 519.34 23.45 o -1 -9 1 1379.00 1420.57 54.08 o 0 -9 1 21.36 51.46 13.46 o 1 -9 1 609.11 801.62 42.37 o 2 -9 1 333.13 298.61 20.47 o 3 -9 1 976.90 982.67 44.35 o 4 -9 1 475.74 478.30 23.92 o 5 -9 1 76.31 68.24 22.79 o 6 -9 1 68.70 57.90 24.02 o -7 -8 1 292.95 330.37 34.63 o -6 -8 1 743.24 744.64 57.56 o -5 -8 1 1376.77 1476.54 48.21 o -4 -8 1 182.17 282.93 19.70 o -3 -8 1 177.03 202.36 16.17 o -2 -8 1 175.73 147.99 13.63 o -1 -8 1 291.82 316.15 21.78 o 0 -8 1 2305.89 2523.29 89.51 o 1 -8 1 484.13 502.22 37.33 o 2 -8 1 183.94 212.38 15.14 o 3 -8 1 842.94 884.83 31.92 o 4 -8 1 527.33 515.68 24.25 o 5 -8 1 1951.30 1901.85 78.65 o 6 -8 1 281.77 358.34 33.82 o 7 -8 1 259.27 342.33 38.28 o -7 -7 1 25.54 34.55 22.83 o -6 -7 1 31.21 2.39 20.18 o -5 -7 1 216.16 258.78 22.61 o -4 -7 1 154.62 224.43 17.94 o -3 -7 1 273.54 298.35 18.16 o -2 -7 1 2749.71 2525.69 73.23 o -1 -7 1 426.86 405.83 32.90 o 0 -7 1 594.92 601.21 29.13 o 1 -7 1 625.08 542.96 51.46 o 2 -7 1 1680.70 1725.62 69.59 o 3 -7 1 426.32 446.55 21.12 o 4 -7 1 408.48 353.79 20.48 o 5 -7 1 474.81 498.69 35.53 o 6 -7 1 57.96 70.74 22.29 o 7 -7 1 82.53 28.78 24.28 o -7 -6 1 227.22 236.18 32.74 o -6 -6 1 306.54 376.55 31.96 o -5 -6 1 101.66 189.16 22.77 o -4 -6 1 312.90 423.97 25.20 o -3 -6 1 476.09 562.46 22.77 o -2 -6 1 313.91 298.90 26.50 o -1 -6 1 1696.73 1937.10 56.27 o 0 -6 1 6817.97 8363.07 267.40 o 1 -6 1 1691.34 1740.14 57.06 o 2 -6 1 2657.75 2663.43 66.85 o 3 -6 1 518.56 403.07 19.41 o 4 -6 1 375.93 420.85 23.63 o 5 -6 1 320.37 313.95 30.27 o 6 -6 1 378.33 408.72 34.57 o 7 -6 1 199.43 166.82 28.70 o -7 -5 1 478.98 547.07 92.43 o -6 -5 1 48.87 33.35 20.67 o -5 -5 1 20.16 25.57 13.66 o -4 -5 1 67.57 117.77 12.37 o -3 -5 1 4539.93 4563.45 126.03 o -2 -5 1 871.58 835.03 28.33 o -1 -5 1 2154.07 2235.57 64.25 o 0 -5 1 261.55 273.44 22.57 o 1 -5 1 323.54 314.00 18.49 o 2 -5 1 69.62 84.94 7.81 o 3 -5 1 4986.73 4841.45 133.20 o 4 -5 1 91.92 110.59 14.31 o 5 -5 1 197.66 216.98 26.06 o 6 -5 1 20.82 26.20 20.02 o 7 -5 1 207.43 284.13 34.85 o -8 -4 1 12.15 47.25 39.28 o -7 -4 1 243.37 281.71 34.18 o -6 -4 1 435.35 502.61 34.69 o -5 -4 1 402.49 400.82 24.21 o -4 -4 1 471.64 543.52 26.35 o -3 -4 1 397.58 487.34 20.10 o -2 -4 1 1925.21 1861.74 54.09 o -1 -4 1 163.68 199.99 14.26 o 0 -4 1 1249.49 1048.42 53.61 o 1 -4 1 282.92 286.73 11.22 o 2 -4 1 2492.75 2424.66 60.08 o 3 -4 1 32.13 52.27 7.67 o 4 -4 1 786.59 1085.23 40.15 o 5 -4 1 436.61 412.95 31.73 o 6 -4 1 258.43 291.06 31.58 o 7 -4 1 203.14 192.97 72.60 o -8 -3 1 206.51 306.51 46.80 o -7 -3 1 136.32 94.53 59.89 o -6 -3 1 16.50 43.53 20.77 o -5 -3 1 403.09 440.51 25.49 o -4 -3 1 720.52 956.26 37.53 o -3 -3 1 641.68 823.42 62.82 o -2 -3 1 709.45 559.06 20.65 o -1 -3 1 1050.47 884.33 28.31 o 0 -3 1 52.16 96.48 9.76 o 1 -3 1 132.37 113.27 7.67 o 2 -3 1 1915.98 1792.63 44.63 o 3 -3 1 994.97 822.07 26.71 o 4 -3 1 606.28 846.39 33.40 o 5 -3 1 179.75 173.48 19.79 o 6 -3 1 46.87 89.71 21.99 o 7 -3 1 43.85 63.55 36.82 o 8 -3 1 154.84 144.76 30.11 o -8 -2 1 23.61 20.53 23.71 o -7 -2 1 33.38 48.79 32.02 o -6 -2 1 62.52 82.18 21.53 o -5 -2 1 654.20 840.42 36.27 o -4 -2 1 1547.76 1525.10 44.78 o -3 -2 1 425.19 401.53 30.76 o -2 -2 1 953.04 949.00 29.87 o -1 -2 1 13677.08 13659.45 403.90 o 0 -2 1 15424.98 18621.37 437.55 o 1 -2 1 18377.14 19353.10 418.56 o 2 -2 1 1164.22 1026.99 30.84 o 3 -2 1 600.91 484.92 22.65 o 4 -2 1 1317.99 1499.56 43.40 o 5 -2 1 158.27 589.06 60.41 o 6 -2 1 72.48 64.49 21.47 o 7 -2 1 614.12 579.59 41.30 o 8 -2 1 62.04 50.15 43.17 o -8 -1 1 180.02 202.46 31.53 o -7 -1 1 322.95 307.91 33.18 o -6 -1 1 498.36 523.78 36.47 o -5 -1 1 301.80 399.11 31.20 o -4 -1 1 1542.79 1741.93 50.24 o -3 -1 1 1245.28 1162.91 34.09 o -2 -1 1 5014.12 4797.33 176.67 o -1 -1 1 5656.03 5187.50 217.21 o 0 -1 1 138.55 186.98 7.66 o 1 -1 1 5.11 4.46 9.85 o 2 -1 1 1083.44 999.34 34.48 o 3 -1 1 1567.62 1265.79 36.94 o 5 -1 1 149.61 207.27 19.05 o 6 -1 1 160.13 116.05 58.63 o 7 -1 1 104.48 170.89 26.88 o 8 -1 1 125.74 130.03 29.45 o -8 0 1 4.31 6.94 22.69 o -7 0 1 32.48 53.75 22.49 o -6 0 1 1164.94 1273.46 59.61 o -5 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