#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017398.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_2017398_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 90.050 _cell_angle_gamma 90.000 _cell_length_a 7.5222 _cell_length_b 11.6128 _cell_length_c 20.4403 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7449 _[local]_cod_data_source_file sf3110IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' joecbr in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.67 _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 45.03 58.95 4.48 o 2 0 0 6536.04 6749.97 195.84 o 3 0 0 608.45 640.17 24.59 o 4 0 0 31892.17 31694.65 902.99 o 5 0 0 558.73 588.91 28.12 o 6 0 0 8470.91 8123.09 239.08 o 7 0 0 1052.08 1055.53 43.83 o 8 0 0 483.13 490.31 37.19 o 9 0 0 1646.04 1684.90 92.18 o 10 0 0 2631.41 2807.10 206.78 o 1 1 0 7292.09 7539.07 194.80 o 2 1 0 129.10 123.25 6.49 o 3 1 0 2232.18 2168.14 47.10 o 4 1 0 3918.46 3871.33 82.15 o 5 1 0 192.99 201.18 12.08 o 6 1 0 1824.60 1783.10 43.37 o 7 1 0 692.89 706.97 25.04 o 8 1 0 824.35 770.12 29.73 o 9 1 0 1156.75 1132.85 52.90 o 10 1 0 1081.72 1160.46 117.39 o 0 2 0 51302.79 41697.30 1512.51 o 1 2 0 230.73 277.61 8.57 o 2 2 0 51808.88 53397.52 1073.92 o 3 2 0 5.73 13.19 5.90 o 4 2 0 13042.72 13406.72 273.21 o 5 2 0 46.92 57.38 10.01 o 6 2 0 17.87 44.62 11.69 o 7 2 0 826.88 809.43 29.39 o 8 2 0 5997.79 6015.55 149.67 o 9 2 0 39.66 38.47 31.04 o 10 2 0 17.75 33.19 61.10 o 1 3 0 44418.23 45201.46 1255.08 o 2 3 0 1356.74 1400.74 31.69 o 3 3 0 6954.38 6810.26 140.72 o 4 3 0 1827.61 1839.68 42.46 o 5 3 0 200.48 256.69 13.97 o 6 3 0 156.14 179.89 16.04 o 7 3 0 2921.94 2964.25 73.50 o 8 3 0 3920.41 3887.30 111.67 o 9 3 0 809.73 863.98 47.49 o 0 4 0 1094.95 1171.55 44.38 o 1 4 0 220.38 231.16 20.14 o 2 4 0 8793.91 8618.55 188.29 o 3 4 0 1285.40 1318.91 31.77 o 4 4 0 5041.13 5223.92 110.44 o 5 4 0 42.27 56.82 12.31 o 6 4 0 124.33 143.62 15.53 o 7 4 0 498.27 535.62 31.26 o 8 4 0 1802.99 1858.60 63.20 o 9 4 0 10.06 2.60 25.92 o 1 5 0 29314.86 27731.28 815.66 o 2 5 0 283.58 294.55 18.27 o 3 5 0 2244.70 2147.91 51.47 o 4 5 0 32.23 19.84 10.74 o 5 5 0 273.43 323.78 18.20 o 6 5 0 1244.18 1267.00 42.65 o 7 5 0 2417.82 2523.94 79.58 o 8 5 0 168.78 217.82 35.44 o 9 5 0 1691.40 1897.05 78.18 o 0 6 0 19773.22 23015.33 659.91 o 1 6 0 957.47 763.87 97.33 o 2 6 0 8285.61 7730.66 199.87 o 3 6 0 2240.18 2166.00 56.32 o 4 6 0 298.44 286.16 17.48 o 5 6 0 521.69 530.71 30.20 o 6 6 0 3207.17 3126.08 98.71 o 7 6 0 405.32 448.10 30.88 o 8 6 0 1127.26 1181.76 59.21 o 9 6 0 682.93 765.64 51.12 o 1 7 0 2.88 0.01 12.33 o 2 7 0 929.84 974.30 34.60 o 3 7 0 2313.21 2253.14 63.61 o 4 7 0 533.09 567.17 43.92 o 5 7 0 62.38 36.50 28.63 o 6 7 0 671.19 619.26 135.52 o 7 7 0 97.53 38.19 28.74 o 8 7 0 161.89 199.84 35.94 o 9 7 0 34.65 57.05 32.24 o 0 8 0 34979.29 39770.67 1136.86 o 1 8 0 2617.63 2624.02 87.82 o 2 8 0 6230.07 5325.11 718.24 o 3 8 0 77.73 120.93 18.87 o 4 8 0 2978.25 2877.30 80.33 o 5 8 0 10.70 -17.58 17.58 o 6 8 0 1020.36 924.10 175.60 o 7 8 0 451.94 366.82 202.45 o 8 8 0 884.18 802.19 111.20 o 1 9 0 6703.55 6871.34 146.36 o 2 9 0 6.39 -18.95 18.95 o 3 9 0 4023.56 3958.63 221.57 o 4 9 0 0.16 8.18 19.48 o 5 9 0 1123.04 1084.19 48.45 o 6 9 0 554.27 564.39 37.49 o 7 9 0 246.55 159.42 54.93 o 8 9 0 23.27 -35.01 35.01 o 0 10 0 1379.37 1419.86 56.73 o 1 10 0 630.00 649.04 29.06 o 2 10 0 3644.00 2760.52 245.12 o 3 10 0 73.66 36.81 19.52 o 4 10 0 787.56 854.78 47.98 o 5 10 0 10.86 3.89 23.19 o 6 10 0 268.34 318.82 39.72 o 7 10 0 31.62 -32.13 32.13 o 1 11 0 6926.03 7483.60 203.57 o 2 11 0 519.78 571.98 32.07 o 3 11 0 652.86 492.88 83.53 o 4 11 0 46.84 35.41 24.06 o 5 11 0 5.64 -12.85 26.52 o 6 11 0 148.22 121.25 35.46 o 7 11 0 1281.16 1233.83 110.32 o 0 12 0 96.53 98.85 30.39 o 1 12 0 91.38 117.19 24.83 o 2 12 0 4923.81 5064.73 132.06 o 3 12 0 81.48 38.65 32.41 o 4 12 0 1020.13 624.49 90.10 o 5 12 0 307.75 292.52 39.67 o 6 12 0 65.27 58.74 33.57 o 1 13 0 1468.16 1546.04 58.76 o 2 13 0 27.09 15.55 24.09 o 3 13 0 680.33 590.31 37.34 o 4 13 0 541.60 503.98 40.62 o 5 13 0 1.76 7.87 31.41 o 0 14 0 7522.75 8359.35 534.92 o 1 14 0 1.43 22.01 27.67 o 2 14 0 88.51 108.64 26.95 o 3 14 0 25.09 26.72 29.05 o 4 14 0 1014.37 985.76 79.77 o 1 15 0 109.42 125.24 31.47 o 2 15 0 37.00 51.71 36.30 o -10 1 1 355.96 403.20 81.47 o -9 1 1 619.32 599.29 38.92 o -8 1 1 1453.60 1419.17 42.49 o -7 1 1 840.87 804.92 28.50 o -6 1 1 3211.83 3035.45 67.80 o -5 1 1 3702.70 3667.64 79.13 o -4 1 1 5791.11 5657.27 117.78 o -3 1 1 13.99 10.65 5.82 o -2 1 1 1212.44 1437.11 31.51 o -1 1 1 4.00 9.43 3.93 o 0 1 1 6227.92 6667.95 272.69 o 1 1 1 1810.97 1821.38 38.46 o 2 1 1 62870.54 63650.11 1281.34 o 3 1 1 306.10 303.33 11.35 o 4 1 1 9047.40 8952.06 183.65 o 5 1 1 24.26 31.33 9.42 o 6 1 1 761.21 743.61 24.00 o 7 1 1 160.87 178.40 15.50 o 8 1 1 1498.67 1503.37 43.70 o 9 1 1 148.53 150.37 26.95 o 10 1 1 948.87 1051.93 110.89 o -10 2 1 4.24 11.77 39.27 o -9 2 1 998.33 1038.91 44.95 o -8 2 1 1470.83 1430.45 46.80 o -7 2 1 3334.79 3356.99 81.29 o -6 2 1 636.44 646.13 22.71 o -5 2 1 6151.10 6070.08 127.29 o -4 2 1 4748.23 4735.39 99.61 o -3 2 1 596.02 609.82 17.11 o -2 2 1 994.87 1018.19 23.62 o -1 2 1 432.10 574.47 15.68 o 0 2 1 268.26 325.46 12.99 o 1 2 1 52112.83 54686.72 1265.48 o 2 2 1 300.28 349.44 10.85 o 3 2 1 8491.47 8565.15 175.26 o 4 2 1 226.15 260.18 12.31 o 5 2 1 6798.96 6618.66 138.20 o 6 2 1 358.99 384.54 17.57 o 7 2 1 2033.38 2075.14 54.56 o 8 2 1 1354.27 1361.58 41.64 o 9 2 1 1137.19 1123.41 52.03 o 10 2 1 730.46 633.18 89.67 o -9 3 1 49.88 28.80 25.73 o -8 3 1 469.82 506.04 28.39 o -7 3 1 2078.50 2059.43 59.45 o -6 3 1 2414.12 2418.59 60.85 o -5 3 1 447.84 409.52 17.11 o -4 3 1 727.30 737.76 21.32 o -3 3 1 3882.92 3921.21 82.95 o -2 3 1 4168.59 4110.33 99.59 o -1 3 1 4146.01 4415.18 98.71 o 0 3 1 24849.71 21026.92 1085.79 o 1 3 1 170.21 220.58 9.30 o 2 3 1 152.59 184.41 8.44 o 3 3 1 250.14 293.60 11.94 o 4 3 1 11230.46 11481.69 234.91 o 5 3 1 47.43 58.00 10.96 o 6 3 1 129.46 146.19 15.05 o 7 3 1 161.32 188.26 17.87 o 8 3 1 370.06 406.00 32.09 o 9 3 1 357.34 418.89 34.66 o -9 4 1 492.73 588.29 41.16 o -8 4 1 34.11 67.36 21.87 o -7 4 1 4265.90 4151.98 107.58 o -6 4 1 5464.78 5414.24 125.15 o -5 4 1 3365.89 3308.12 79.46 o -4 4 1 355.79 365.76 14.68 o -3 4 1 5135.82 5515.55 133.67 o -2 4 1 65.08 68.68 7.19 o -1 4 1 27888.73 26942.21 1032.27 o 0 4 1 3717.28 2717.81 131.62 o 1 4 1 17847.25 17755.70 643.36 o 2 4 1 506.64 488.30 15.01 o 3 4 1 69070.91 68689.91 1378.02 o 4 4 1 2092.84 2203.97 50.19 o 5 4 1 259.55 293.72 14.66 o 6 4 1 491.38 515.79 23.34 o 7 4 1 1601.37 1620.68 50.60 o 8 4 1 114.63 103.05 27.16 o 9 4 1 2273.48 2409.35 88.70 o -9 5 1 184.35 235.44 35.68 o -8 5 1 307.95 334.13 29.51 o -7 5 1 3378.50 3423.64 101.55 o -6 5 1 4899.79 4705.44 119.68 o -5 5 1 51.57 55.07 14.54 o -4 5 1 496.87 508.84 22.02 o -3 5 1 7396.32 7434.21 178.71 o -2 5 1 10613.58 11227.04 243.13 o -1 5 1 2728.00 2703.20 74.06 o 0 5 1 17127.70 16672.14 454.05 o 1 5 1 124.64 137.51 19.94 o 2 5 1 1274.30 1484.27 39.70 o 3 5 1 1611.76 1623.17 40.34 o 4 5 1 18479.20 18325.17 445.21 o 5 5 1 140.98 156.48 15.51 o 6 5 1 577.39 587.51 28.38 o 7 5 1 223.56 250.44 25.13 o 8 5 1 286.88 317.47 34.06 o 9 5 1 1051.06 1120.98 57.36 o -9 6 1 672.95 814.65 52.75 o -8 6 1 2794.89 2917.09 106.07 o -7 6 1 213.72 253.92 27.23 o -6 6 1 336.62 385.01 33.16 o -5 6 1 1937.97 1960.07 61.85 o -4 6 1 1841.82 1863.21 52.33 o -3 6 1 1560.19 1500.97 55.24 o -2 6 1 2370.45 2263.76 59.21 o -1 6 1 234.34 272.83 20.79 o 0 6 1 245.10 308.51 16.16 o 2 6 1 490.01 471.48 18.31 o 3 6 1 584.78 662.89 31.47 o 4 6 1 544.45 562.43 30.80 o 5 6 1 6417.26 6042.05 223.51 o 6 6 1 380.39 352.94 24.06 o 7 6 1 4698.98 4743.88 154.65 o 8 6 1 455.63 574.18 43.84 o 9 6 1 32.93 102.45 40.75 o -9 7 1 1277.95 1401.05 78.65 o -8 7 1 2062.33 1999.53 90.59 o -7 7 1 31.19 31.49 22.99 o -6 7 1 411.98 297.43 68.32 o -5 7 1 6842.96 6767.24 202.90 o -4 7 1 7173.53 6147.45 626.94 o -3 7 1 1047.87 1043.08 36.02 o -2 7 1 13466.60 13601.16 366.21 o -1 7 1 31.68 9.17 11.37 o 0 7 1 6748.95 8182.02 171.38 o 1 7 1 653.02 558.01 27.30 o 2 7 1 41846.80 37108.23 1065.94 o 3 7 1 9.39 24.22 15.18 o 4 7 1 1851.70 1731.13 75.62 o 5 7 1 148.66 128.97 32.19 o 6 7 1 3184.18 3155.24 117.82 o 7 7 1 1119.53 1003.13 100.20 o 8 7 1 2815.46 2762.74 123.01 o 9 7 1 0.51 19.28 33.34 o -8 8 1 846.40 704.47 209.47 o -7 8 1 19.20 7.77 25.51 o -6 8 1 997.83 982.11 54.88 o -5 8 1 1336.96 1332.03 59.95 o -4 8 1 2090.58 2035.40 87.10 o -3 8 1 1393.93 1321.41 77.78 o -2 8 1 1577.39 1318.86 111.09 o -1 8 1 1422.40 1553.39 53.55 o 0 8 1 1533.24 1720.90 51.35 o 1 8 1 10349.52 10594.93 250.54 o 2 8 1 573.64 534.11 37.17 o 3 8 1 190.09 253.66 21.33 o 4 8 1 4.03 3.32 23.77 o 5 8 1 2679.21 2628.63 81.54 o 6 8 1 107.57 74.33 26.71 o 8 8 1 410.95 296.35 133.48 o -8 9 1 510.28 342.84 128.10 o -7 9 1 2036.64 1788.28 150.73 o -6 9 1 4728.06 4563.73 134.03 o -5 9 1 646.15 604.19 36.70 o -4 9 1 142.55 184.41 29.23 o -3 9 1 81.10 72.31 20.28 o -2 9 1 831.82 524.64 152.62 o -1 9 1 845.70 861.64 29.46 o 0 9 1 7781.36 8910.32 186.85 o 1 9 1 1050.88 1059.98 36.14 o 2 9 1 1106.82 760.95 113.96 o 3 9 1 463.92 469.23 32.24 o 4 9 1 5093.85 5098.86 132.29 o 5 9 1 10.68 -7.99 20.89 o 6 9 1 694.96 637.30 49.76 o 7 9 1 172.45 106.38 46.08 o 8 9 1 0.34 -43.83 47.54 o -7 10 1 2674.32 2535.88 104.50 o -6 10 1 3840.59 3660.07 179.28 o -5 10 1 273.94 268.52 32.61 o -4 10 1 67.78 69.16 24.61 o -3 10 1 2970.55 2219.76 82.16 o -2 10 1 1569.55 1295.38 201.05 o -1 10 1 7175.54 7655.32 174.21 o 0 10 1 1835.76 1999.83 50.78 o 1 10 1 3416.19 3582.89 88.10 o 2 10 1 422.03 376.93 31.60 o 3 10 1 11307.93 7909.40 750.65 o 4 10 1 185.04 182.78 39.57 o 5 10 1 51.85 50.35 25.17 o 6 10 1 32.45 5.46 33.47 o 7 10 1 184.05 144.60 53.65 o -7 11 1 16.24 8.51 34.00 o -6 11 1 127.99 62.57 33.74 o -5 11 1 4.19 -16.19 23.13 o -4 11 1 41.61 49.84 23.96 o -3 11 1 468.85 292.23 85.26 o -2 11 1 710.92 632.78 33.72 o -1 11 1 534.24 551.98 30.16 o 0 11 1 70.41 62.46 19.75 o 1 11 1 383.25 388.62 26.70 o 2 11 1 668.60 617.57 33.19 o 3 11 1 414.29 415.92 34.77 o 4 11 1 199.75 190.03 28.89 o 5 11 1 218.41 150.30 34.27 o 6 11 1 329.90 305.77 39.57 o 7 11 1 6.37 -29.90 37.29 o -6 12 1 23.99 31.27 33.44 o -5 12 1 2461.27 2178.23 356.14 o -4 12 1 495.42 403.35 65.55 o -3 12 1 491.80 529.34 47.19 o -2 12 1 1517.76 1609.89 55.74 o -1 12 1 511.18 665.53 37.26 o 0 12 1 4.86 26.61 25.49 o 1 12 1 6151.44 6879.18 214.71 o 2 12 1 1117.79 1185.59 45.84 o 3 12 1 2029.53 1902.86 142.54 o 4 12 1 434.30 355.52 53.19 o 5 12 1 1278.77 1038.41 190.61 o 6 12 1 178.97 161.15 35.00 o -5 13 1 30.49 -17.31 26.13 o -4 13 1 83.34 32.81 36.75 o -3 13 1 158.16 156.20 34.52 o -2 13 1 13.38 22.06 24.01 o -1 13 1 464.20 512.56 34.35 o 0 13 1 2568.66 2818.97 118.24 o 1 13 1 81.70 49.41 24.12 o 2 13 1 3326.92 3456.63 105.99 o 3 13 1 313.55 279.26 29.60 o 4 13 1 891.52 889.11 71.29 o 5 13 1 29.61 14.47 30.35 o -4 14 1 105.25 96.33 33.47 o -3 14 1 47.35 86.89 30.26 o -2 14 1 6.99 12.53 26.59 o -1 14 1 138.04 174.61 31.44 o 0 14 1 331.07 367.86 37.33 o 1 14 1 35.20 47.50 29.62 o 2 14 1 218.29 206.13 29.60 o 3 14 1 23.73 34.45 29.82 o 4 14 1 148.81 152.21 33.16 o -2 15 1 980.19 1082.36 102.45 o -1 15 1 3.06 14.47 29.82 o 0 15 1 1610.42 1786.78 76.20 o 1 15 1 243.68 255.88 35.02 o 2 15 1 3082.45 3364.80 138.15 o -10 0 2 314.77 331.95 49.69 o -9 0 2 1159.57 1129.04 74.69 o -8 0 2 741.99 752.00 45.77 o -7 0 2 16281.54 15492.91 448.68 o -6 0 2 3211.64 3091.65 97.47 o -5 0 2 421.54 381.70 22.08 o -4 0 2 16930.04 16772.07 481.54 o -3 0 2 28689.09 28389.78 808.98 o -2 0 2 2326.99 2659.10 79.25 o -1 0 2 43514.92 48195.99 1468.70 o 0 0 2 2955.32 2278.02 136.16 o 1 0 2 12598.46 14001.45 553.98 o 2 0 2 14436.13 14375.66 410.95 o 3 0 2 8507.33 8671.26 251.05 o 4 0 2 22035.86 21378.26 611.81 o 5 0 2 110.78 129.70 15.21 o 6 0 2 6318.16 6257.04 186.24 o 7 0 2 65.84 119.34 20.79 o 8 0 2 131.48 126.45 22.84 o 9 0 2 125.51 110.38 37.21 o -10 1 2 71.01 76.92 34.25 o -9 1 2 133.58 142.97 26.97 o -8 1 2 1.92 27.58 17.39 o -7 1 2 551.71 552.30 24.68 o -6 1 2 1303.79 1307.99 34.30 o -5 1 2 7.11 8.29 9.19 o -4 1 2 162.92 169.43 9.98 o -3 1 2 11554.40 11518.98 234.38 o -2 1 2 9872.90 10724.58 250.95 o -1 1 2 31477.27 34930.81 900.87 o 0 1 2 0.50 2.93 1.97 o 1 1 2 26300.60 29070.65 677.85 o 2 1 2 15147.75 16388.95 331.18 o 3 1 2 39592.82 40389.55 811.95 o 4 1 2 504.06 540.89 17.30 o 5 1 2 2325.55 2264.72 51.53 o 6 1 2 254.66 277.30 15.43 o 7 1 2 6111.29 6069.51 128.97 o 8 1 2 139.48 153.61 18.44 o 9 1 2 1910.82 1850.71 101.71 o 10 1 2 3.79 -22.54 54.97 o -9 2 2 2892.11 2823.96 96.46 o -8 2 2 1172.70 1149.38 41.31 o -7 2 2 704.02 725.77 30.86 o -6 2 2 4378.12 4272.67 99.50 o -5 2 2 18701.47 18263.54 371.34 o -4 2 2 1610.29 1591.41 37.33 o -3 2 2 4831.54 4755.34 99.20 o -2 2 2 9467.84 10038.36 236.23 o -1 2 2 20557.66 21501.49 615.88 o 0 2 2 3207.82 3426.07 81.05 o 1 2 2 23858.24 26342.08 640.62 o 2 2 2 14428.32 14472.03 292.63 o 3 2 2 697.46 736.73 19.46 o 4 2 2 12419.32 12224.74 249.51 o 5 2 2 567.83 605.10 20.13 o 6 2 2 2201.58 2179.71 51.27 o 7 2 2 8.52 8.02 14.87 o 8 2 2 483.44 499.89 30.18 o 9 2 2 23.61 36.65 25.02 o -9 3 2 335.33 372.70 29.80 o -8 3 2 1485.99 1462.78 48.44 o -7 3 2 1877.71 1832.49 54.68 o -6 3 2 3973.35 3974.13 93.55 o -5 3 2 12836.96 12548.92 257.37 o -4 3 2 11599.37 11760.13 240.76 o -3 3 2 1035.05 1029.96 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