#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017397.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_2017397_Fobs loop_ _publ_author_name 'Romanov, Alexander S.' 'Mulroy, Joseph M.' 'Khrustalev, Victor N.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Monohalogenated ferrocenes C~5~H~5~FeC~5~H~4~X (X = Cl, Br and I) and a second polymorph of C~5~H~5~FeC~5~H~4~I ; _journal_coeditor_code SF3110 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m426 _journal_page_last m430 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.041 _cell_angle_gamma 90.000 _cell_length_a 7.5068 _cell_length_b 11.3031 _cell_length_c 20.4436 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7330 _[local]_cod_data_source_file sf3110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FcCl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.51 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 0.36 -3.79 4.34 o 2 0 0 459.02 513.86 57.58 o 3 0 0 19.35 4.97 18.92 o 4 0 0 26306.20 27726.58 778.92 o 5 0 0 227.76 221.74 35.37 o 6 0 0 4194.78 4211.63 365.69 o 7 0 0 125.00 139.24 26.06 o 8 0 0 720.60 811.30 59.41 o 9 0 0 35.05 -38.74 38.74 o 10 0 0 1105.26 1178.79 116.90 o 1 1 0 1566.84 1626.41 34.83 o 2 1 0 205.43 205.38 10.24 o 3 1 0 288.60 264.05 17.97 o 4 1 0 2759.99 2810.83 62.15 o 5 1 0 43.73 40.58 10.46 o 6 1 0 1066.74 1032.23 35.86 o 7 1 0 85.84 120.28 18.51 o 8 1 0 1333.20 1310.45 62.09 o 9 1 0 152.67 184.55 41.54 o 10 1 0 633.98 620.11 180.52 o 0 2 0 101447.63 112743.59 3151.54 o 1 2 0 6.36 0.26 5.01 o 2 2 0 27114.89 29370.28 655.46 o 3 2 0 6.24 11.54 8.83 o 4 2 0 18656.18 19814.97 596.78 o 5 2 0 0.03 5.56 9.64 o 6 2 0 489.07 518.64 22.37 o 7 2 0 171.58 156.88 22.23 o 8 2 0 3532.03 3840.92 132.29 o 9 2 0 0.71 1.00 26.84 o 10 2 0 321.66 431.51 72.83 o 1 3 0 8284.04 8498.37 170.18 o 2 3 0 535.19 524.96 16.03 o 3 3 0 702.45 658.58 19.84 o 4 3 0 1766.27 1652.46 39.97 o 5 3 0 55.86 60.88 10.93 o 6 3 0 12.32 39.14 17.71 o 7 3 0 279.42 336.58 27.74 o 8 3 0 1439.99 1572.08 59.72 o 9 3 0 8.20 -11.68 41.75 o 10 3 0 1093.92 1094.31 79.30 o 0 4 0 1958.24 2146.72 90.62 o 1 4 0 66.67 103.05 13.85 o 2 4 0 9836.05 10542.38 232.62 o 3 4 0 229.17 288.84 13.14 o 4 4 0 7227.69 7653.91 157.67 o 5 4 0 15.76 16.29 16.56 o 6 4 0 480.80 531.33 31.38 o 7 4 0 122.26 115.36 23.28 o 8 4 0 2183.32 2142.43 73.54 o 9 4 0 14.22 22.36 29.18 o 1 5 0 4866.74 5368.39 111.72 o 2 5 0 578.38 581.02 20.47 o 3 5 0 32.00 61.81 12.21 o 4 5 0 12.26 21.49 11.82 o 5 5 0 97.36 116.25 25.44 o 6 5 0 663.68 691.22 44.01 o 7 5 0 237.73 293.57 37.32 o 8 5 0 109.05 51.57 22.75 o 9 5 0 202.07 183.73 36.44 o 0 6 0 2998.37 3203.66 118.49 o 1 6 0 386.99 396.18 21.35 o 2 6 0 6.63 -1.37 9.00 o 3 6 0 448.54 526.93 28.63 o 4 6 0 334.05 351.10 20.34 o 5 6 0 56.31 57.41 18.92 o 6 6 0 2227.68 2155.43 71.15 o 7 6 0 49.22 58.15 22.31 o 8 6 0 25.79 23.30 23.27 o 9 6 0 43.12 86.90 37.71 o 1 7 0 265.27 340.24 16.66 o 2 7 0 322.18 323.34 16.41 o 3 7 0 720.74 723.09 42.33 o 4 7 0 32.39 56.26 19.40 o 5 7 0 0.42 15.47 19.17 o 6 7 0 464.49 459.91 32.58 o 7 7 0 56.72 47.51 26.80 o 8 7 0 3.13 61.15 24.25 o 9 7 0 0.27 37.78 26.93 o 0 8 0 4382.14 4900.06 158.56 o 1 8 0 740.20 790.69 27.19 o 2 8 0 952.74 802.45 37.82 o 3 8 0 70.19 57.75 16.07 o 4 8 0 410.57 509.58 31.72 o 5 8 0 8.49 -11.83 21.03 o 6 8 0 138.59 85.54 27.65 o 7 8 0 3.35 36.31 23.57 o 8 8 0 55.78 100.57 26.82 o 1 9 0 801.24 826.35 29.17 o 2 9 0 0.44 -14.68 14.68 o 3 9 0 696.12 679.21 35.83 o 4 9 0 0.34 -5.50 19.13 o 5 9 0 384.23 309.56 29.25 o 6 9 0 3.22 -17.19 20.83 o 7 9 0 34.00 48.93 25.06 o 8 9 0 42.80 74.18 27.84 o 0 10 0 1785.83 1683.75 112.61 o 1 10 0 357.30 298.87 22.76 o 3 10 0 0.69 0.00 20.85 o 4 10 0 209.03 280.40 28.98 o 5 10 0 5.45 23.18 21.40 o 6 10 0 20.94 118.79 28.96 o 7 10 0 10.68 -6.44 25.04 o 1 11 0 320.48 311.74 23.86 o 2 11 0 97.59 130.35 20.33 o 3 11 0 0.49 -4.32 20.84 o 4 11 0 0.35 24.42 23.11 o 5 11 0 21.34 27.28 24.76 o 6 11 0 53.92 111.34 29.50 o 7 11 0 60.25 54.14 29.57 o 0 12 0 118.04 179.06 53.76 o 1 12 0 43.49 -1.91 20.04 o 2 12 0 577.48 752.45 47.94 o 3 12 0 3.53 -10.67 21.23 o 4 12 0 279.88 397.15 47.34 o 5 12 0 31.12 82.62 27.47 o 6 12 0 15.35 -12.68 27.33 o 1 13 0 8.78 37.61 20.99 o 2 13 0 0.22 22.96 26.10 o 3 13 0 29.97 2.88 23.67 o 4 13 0 54.00 94.06 35.10 o 5 13 0 3.80 49.93 30.11 o 0 14 0 400.55 682.52 81.18 o 1 14 0 3.71 68.14 27.37 o 2 14 0 37.78 70.57 29.16 o 3 14 0 4.36 -2.22 29.43 o 1 15 0 52.15 17.66 31.17 o 2 15 0 0.04 54.90 29.80 o -10 1 1 65.66 59.07 39.98 o -9 1 1 0.49 25.92 35.85 o -8 1 1 181.29 132.56 30.51 o -7 1 1 72.30 51.24 22.53 o -6 1 1 129.35 146.55 13.87 o -5 1 1 593.04 579.25 28.52 o -4 1 1 1127.17 1055.56 28.52 o -3 1 1 138.37 182.06 10.25 o -2 1 1 6484.73 5310.73 148.43 o -1 1 1 293.11 258.19 22.57 o 0 1 1 37.60 20.16 2.69 o 1 1 1 351.92 260.80 19.30 o 2 1 1 10531.41 8871.20 247.47 o 3 1 1 222.69 286.20 12.69 o 4 1 1 945.13 887.42 29.46 o 5 1 1 401.37 361.11 17.03 o 6 1 1 181.34 203.18 15.98 o 7 1 1 59.09 96.80 18.50 o 8 1 1 277.65 331.91 49.01 o 9 1 1 0.34 0.18 44.65 o 10 1 1 68.45 50.08 38.12 o -10 2 1 177.48 191.09 44.70 o -9 2 1 212.19 231.99 37.08 o -8 2 1 318.50 316.48 53.09 o -7 2 1 708.50 756.66 48.21 o -6 2 1 95.97 101.00 16.89 o -5 2 1 1710.15 1565.60 39.53 o -4 2 1 1258.64 1223.36 31.32 o -3 2 1 557.84 530.07 17.08 o -2 2 1 339.99 320.20 11.41 o -1 2 1 6223.86 5030.66 191.07 o 0 2 1 1.51 -5.21 6.04 o 2 2 1 291.16 267.58 10.80 o 3 2 1 528.31 422.42 15.40 o 4 2 1 819.97 761.72 23.08 o 5 2 1 1670.33 1500.83 38.80 o 6 2 1 153.67 160.45 15.06 o 7 2 1 969.12 989.71 42.69 o 8 2 1 447.89 500.37 33.44 o 9 2 1 204.05 193.80 33.55 o 10 2 1 221.99 213.40 46.25 o -10 3 1 25.72 43.66 33.72 o -9 3 1 129.46 90.32 31.51 o -8 3 1 403.73 446.52 32.84 o -7 3 1 886.23 907.81 56.45 o -6 3 1 776.25 739.21 30.94 o -5 3 1 395.37 361.69 16.72 o -4 3 1 2773.00 2631.18 59.13 o -3 3 1 1921.54 1994.69 45.13 o -2 3 1 3110.36 2977.65 63.37 o -1 3 1 1075.16 977.98 24.08 o 0 3 1 10286.00 8807.32 176.50 o 1 3 1 732.77 722.87 31.21 o 2 3 1 2643.54 2311.41 55.60 o 3 3 1 1249.60 1184.66 29.59 o 4 3 1 3835.88 3879.36 91.15 o 5 3 1 245.42 234.17 14.55 o 6 3 1 678.01 640.44 56.71 o 7 3 1 545.33 534.47 32.47 o 8 3 1 548.50 569.44 36.76 o 9 3 1 178.50 142.53 33.87 o 10 3 1 38.12 78.22 34.70 o -9 4 1 144.76 157.71 34.48 o -8 4 1 413.25 356.85 38.20 o -7 4 1 1158.59 1018.49 45.03 o -6 4 1 663.15 597.53 32.45 o -5 4 1 111.37 156.43 19.49 o -4 4 1 818.40 807.15 24.12 o -3 4 1 10522.08 9763.87 198.23 o -2 4 1 102.54 92.70 9.00 o -1 4 1 4652.77 4110.59 150.67 o 0 4 1 1284.86 1034.04 31.88 o 1 4 1 3054.31 2706.61 79.29 o 2 4 1 72.70 83.07 11.21 o 3 4 1 14519.07 13275.66 292.44 o 4 4 1 841.83 870.83 25.31 o 5 4 1 163.50 211.57 18.97 o 6 4 1 555.02 564.64 31.79 o 7 4 1 1374.83 1317.78 52.08 o 8 4 1 346.40 305.18 30.35 o 9 4 1 235.31 224.13 37.45 o -9 5 1 357.84 299.62 39.32 o -8 5 1 284.19 219.19 36.78 o -7 5 1 881.86 721.31 38.79 o -6 5 1 1419.49 1307.93 50.44 o -5 5 1 268.33 303.98 24.14 o -4 5 1 4062.88 3882.55 106.74 o -3 5 1 3217.72 3186.45 70.11 o -2 5 1 5735.84 5635.49 117.26 o -1 5 1 1130.23 924.35 25.84 o 1 5 1 769.53 631.14 20.52 o 2 5 1 3572.84 3557.45 114.70 o 3 5 1 2542.11 2470.82 62.41 o 4 5 1 5992.14 5802.25 134.57 o 5 5 1 186.60 181.92 20.61 o 6 5 1 1334.49 1297.98 57.53 o 7 5 1 559.51 560.31 53.61 o 8 5 1 459.37 405.33 33.00 o 9 5 1 362.24 314.48 36.66 o -9 6 1 185.84 173.96 31.18 o -8 6 1 717.49 705.60 44.41 o -7 6 1 1025.26 966.80 67.60 o -6 6 1 378.72 355.20 29.76 o -5 6 1 1141.74 1004.02 42.52 o -4 6 1 780.12 798.45 36.43 o -3 6 1 2705.46 2695.39 68.31 o -2 6 1 458.83 443.74 17.34 o -1 6 1 3053.63 2662.12 60.05 o 0 6 1 402.02 503.86 18.98 o 1 6 1 4227.46 3464.17 75.50 o 2 6 1 420.95 353.60 19.00 o 3 6 1 2999.37 3006.30 75.23 o 4 6 1 681.41 734.03 28.80 o 5 6 1 1630.32 1582.49 56.01 o 6 6 1 262.93 226.06 25.06 o 7 6 1 1540.79 1374.65 54.79 o 8 6 1 565.50 539.36 42.82 o 9 6 1 207.03 202.56 34.60 o -9 7 1 150.08 152.40 30.91 o -8 7 1 646.63 585.41 40.07 o -7 7 1 448.47 477.16 63.09 o -6 7 1 807.11 770.95 40.30 o -5 7 1 1030.24 955.75 43.53 o -4 7 1 1955.08 1769.17 59.90 o -3 7 1 729.58 772.39 33.19 o -2 7 1 6500.34 5961.85 125.23 o -1 7 1 369.81 351.53 18.06 o 0 7 1 6.35 -7.86 10.46 o 1 7 1 421.02 375.02 17.62 o 2 7 1 7407.26 6585.05 137.78 o 3 7 1 526.90 548.16 33.78 o 4 7 1 1320.68 1378.73 50.56 o 5 7 1 636.50 583.97 34.38 o 6 7 1 1175.54 1117.97 47.37 o 7 7 1 353.40 372.47 32.03 o 8 7 1 809.73 748.99 46.32 o 9 7 1 102.82 139.36 29.95 o -8 8 1 211.50 198.61 31.47 o -7 8 1 759.77 771.70 45.65 o -6 8 1 515.97 461.25 36.69 o -5 8 1 978.00 962.03 44.68 o -4 8 1 311.31 281.74 26.76 o -3 8 1 762.06 799.28 32.23 o -2 8 1 680.72 612.90 27.19 o -1 8 1 2633.45 2423.76 57.80 o 0 8 1 280.75 244.75 19.72 o 1 8 1 3564.73 3333.43 75.42 o 2 8 1 521.33 502.66 38.77 o 3 8 1 650.74 634.31 28.39 o 4 8 1 191.66 192.72 33.17 o 5 8 1 1177.48 1104.71 47.27 o 6 8 1 354.97 288.91 29.23 o 7 8 1 1135.25 1132.19 52.68 o 8 8 1 204.46 239.41 31.47 o -8 9 1 64.70 57.39 28.12 o -7 9 1 302.80 267.01 31.86 o -6 9 1 926.01 864.83 52.95 o -5 9 1 476.55 461.99 39.12 o -4 9 1 571.25 541.17 39.86 o -3 9 1 83.87 121.83 22.60 o -2 9 1 666.58 699.09 40.87 o -1 9 1 226.97 234.40 17.16 o 0 9 1 1760.40 1587.30 54.92 o 1 9 1 140.85 142.91 17.93 o 2 9 1 582.12 624.36 29.17 o 3 9 1 69.56 59.65 17.42 o 4 9 1 725.18 782.95 40.13 o 5 9 1 293.44 260.71 31.27 o 6 9 1 828.27 812.28 44.40 o 7 9 1 189.17 120.19 33.61 o 8 9 1 101.10 112.90 29.90 o -7 10 1 303.60 302.90 35.25 o -6 10 1 373.32 331.21 34.07 o -5 10 1 121.04 127.43 25.93 o -4 10 1 113.20 124.84 25.00 o -3 10 1 1444.11 1355.65 54.03 o -2 10 1 303.21 239.60 21.74 o -1 10 1 686.63 658.79 30.57 o 0 10 1 309.85 261.66 27.95 o 1 10 1 445.14 439.25 26.03 o 2 10 1 225.24 265.74 23.42 o 3 10 1 1578.04 1538.64 97.95 o 4 10 1 86.69 120.92 24.30 o 5 10 1 153.58 196.56 27.95 o 6 10 1 238.45 270.25 31.90 o 7 10 1 247.66 259.64 36.91 o -7 11 1 24.08 14.49 27.81 o -6 11 1 193.14 209.41 31.99 o -5 11 1 68.58 91.17 26.36 o -4 11 1 134.90 172.29 29.78 o -3 11 1 95.53 69.99 24.45 o -2 11 1 346.65 332.38 28.32 o -1 11 1 6.98 18.79 16.91 o 0 11 1 193.76 207.00 27.29 o 1 11 1 4.35 -17.54 21.59 o 2 11 1 286.45 274.79 23.55 o 3 11 1 103.77 95.85 26.97 o 4 11 1 211.68 213.25 28.40 o 5 11 1 42.28 50.07 25.44 o 6 11 1 196.99 259.93 34.84 o 7 11 1 14.85 32.58 27.73 o -6 12 1 38.91 39.23 38.83 o -5 12 1 284.68 310.43 40.68 o -4 12 1 67.19 68.97 25.65 o -3 12 1 160.43 198.20 28.60 o -2 12 1 186.42 129.31 24.92 o -1 12 1 215.36 208.60 36.81 o 0 12 1 3.64 -2.24 18.12 o 1 12 1 333.37 324.26 28.04 o 2 12 1 158.89 140.81 30.17 o 3 12 1 104.17 142.73 30.70 o 4 12 1 58.75 88.41 26.85 o 5 12 1 275.68 295.33 35.16 o 6 12 1 27.53 21.46 34.06 o -5 13 1 4.65 -8.21 27.71 o -4 13 1 34.74 48.04 26.97 o -3 13 1 16.83 -10.36 24.32 o -2 13 1 173.48 168.10 41.73 o -1 13 1 25.33 19.04 23.56 o 0 13 1 15.46 17.66 20.14 o 1 13 1 19.03 -6.92 28.49 o 2 13 1 270.58 237.64 28.75 o 3 13 1 17.79 17.95 23.25 o 4 13 1 21.69 -23.65 29.48 o 5 13 1 6.22 81.96 36.84 o -4 14 1 24.39 -7.83 26.64 o -3 14 1 3.22 -12.08 28.57 o -2 14 1 14.47 53.01 34.47 o -1 14 1 44.54 46.64 27.18 o 0 14 1 20.62 -7.41 21.37 o 1 14 1 50.02 73.02 27.56 o 2 14 1 10.93 15.61 25.59 o 3 14 1 2.40 18.62 52.39 o 4 14 1 27.63 11.14 50.00 o -2 15 1 21.93 28.58 29.77 o -1 15 1 2.07 27.94 37.13 o 0 15 1 92.93 60.37 29.90 o 1 15 1 2.36 27.83 34.85 o 2 15 1 21.99 38.53 37.68 o -10 0 2 127.23 265.93 69.70 o -9 0 2 1552.01 1530.78 125.02 o -8 0 2 58.49 14.35 31.57 o -7 0 2 4043.54 4289.71 172.32 o -6 0 2 211.87 242.09 25.02 o -5 0 2 4361.36 4529.64 177.26 o -4 0 2 4292.11 4772.50 162.61 o -3 0 2 12435.69 13528.79 382.46 o -1 0 2 34961.10 38250.79 2160.31 o 1 0 2 29955.87 35789.70 1271.71 o 2 0 2 2582.17 2980.76 88.19 o 3 0 2 10068.23 10915.43 447.28 o 4 0 2 4223.39 4578.67 136.89 o 5 0 2 2738.45 2710.96 87.67 o 6 0 2 306.63 377.07 28.18 o 7 0 2 2559.12 2689.41 92.71 o 8 0 2 72.71 120.90 35.38 o 9 0 2 961.71 991.14 96.14 o 10 0 2 82.75 59.61 55.44 o -10 1 2 9.66 90.18 42.35 o -9 1 2 875.73 884.86 55.49 o -8 1 2 29.33 9.54 25.77 o -7 1 2 2156.37 2125.92 61.05 o -6 1 2 200.57 210.87 16.19 o -5 1 2 3197.84 3244.93 72.21 o -4 1 2 245.23 291.25 13.84 o -3 1 2 13574.49 15097.47 301.26 o -2 1 2 9741.28 11434.34 251.08 o -1 1 2 33068.12 39037.59 848.67 o 0 1 2 4.64 0.90 2.98 o 2 1 2 10840.05 12732.40 253.95 o 3 1 2 17126.42 17848.78 355.53 o 4 1 2 389.76 470.16 17.90 o 5 1 2 4684.45 5026.62 107.07 o 6 1 2 224.41 252.74 18.98 o 7 1 2 3224.81 3684.73 92.54 o 8 1 2 46.86 47.43 26.06 o 9 1 2 1424.56 1371.12 80.90 o 10 1 2 15.71 13.53 35.38 o -10 2 2 5.58 9.36 49.99 o -9 2 2 1418.49 1474.47 78.11 o -8 2 2 322.61 306.00 37.06 o -7 2 2 1976.13 2060.29 60.34 o -6 2 2 740.11 808.78 31.94 o -5 2 2 6084.70 6470.41 148.65 o -4 2 2 365.75 429.89 16.27 o -3 2 2 7068.13 7944.27 161.16 o -2 2 2 4002.70 4369.76 99.47 o 0 2 2 575.13 505.68 14.14 o 1 2 2 19847.29 23628.17 467.97 o 2 2 2 3795.81 4159.29 94.15 o 3 2 2 5401.92 5929.93 121.92 o 4 2 2 583.51 627.27 20.65 o 5 2 2 4117.96 4189.44 99.75 o 6 2 2 537.20 544.39 23.00 o 7 2 2 1227.26 1263.17 48.75 o 8 2 2 235.96 194.91 26.19 o 9 2 2 872.99 847.55 54.34 o 10 2 2 8.47 1.54 37.67 o -10 3 2 27.49 76.80 33.52 o -9 3 2 895.28 883.81 106.38 o -8 3 2 61.94 81.41 37.56 o -7 3 2 509.27 569.78 45.98 o -6 3 2 179.64 211.41 19.77 o -5 3 2 6927.37 6761.19 164.83 o -4 3 2 1893.75 2000.34 46.59 o -3 3 2 1810.70 2166.38 48.44 o -2 3 2 338.83 457.14 16.21 o -1 3 2 13551.17 13948.82 301.60 o 0 3 2 66.06 54.26 10.17 o 1 3 2 15979.29 16582.71 361.00 o 2 3 2 268.90 340.48 18.95 o 3 3 2 2305.82 2810.03 85.60 o 4 3 2 1735.27 1749.77 42.45 o 5 3 2 8974.60 9054.63 204.46 o 6 3 2 172.92 153.49 32.53 o 7 3 2 817.27 872.33 41.19 o 8 3 2 71.87 90.69 23.52 o 9 3 2 1284.92 1238.96 65.77 o 10 3 2 19.29 -2.33 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