#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017400.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_2017400_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 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.437 _cell_angle_gamma 90.000 _cell_length_a 6.2918 _cell_length_b 9.7229 _cell_length_c 15.1458 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file sf3110IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.78 _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, 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 1 -19 453.55 470.15 41.07 o 1 1 -19 409.60 436.08 38.80 o 0 2 -19 1979.86 1939.78 88.86 o 1 2 -19 422.22 405.96 53.19 o -1 0 -18 4031.17 4245.39 179.86 o 0 0 -18 1572.04 1393.20 90.15 o 1 0 -18 1173.03 1015.53 75.62 o 2 0 -18 415.15 424.24 52.98 o 3 0 -18 212.72 190.54 41.44 o 0 1 -18 901.91 849.33 49.39 o 1 1 -18 2063.94 2034.64 77.63 o 2 1 -18 1585.88 1561.55 66.01 o 3 1 -18 1679.62 1525.07 121.76 o -1 2 -18 97.89 75.19 32.04 o 0 2 -18 700.44 672.61 110.44 o 1 2 -18 171.02 109.61 25.07 o 2 2 -18 247.76 242.22 30.81 o 3 2 -18 377.60 383.02 93.56 o -1 3 -18 773.32 782.26 70.07 o 0 3 -18 692.33 602.65 43.92 o 1 3 -18 86.86 91.18 23.86 o 2 3 -18 10.46 24.90 19.31 o 0 4 -18 960.90 903.08 50.30 o 1 4 -18 1882.55 1875.06 73.98 o -1 1 -17 498.91 493.02 57.25 o 0 1 -17 1111.97 1100.96 71.56 o 1 1 -17 1150.35 1091.27 59.81 o 2 1 -17 643.62 643.23 42.29 o 3 1 -17 480.60 449.73 37.20 o 4 1 -17 853.73 954.28 83.95 o -1 2 -17 1016.28 1068.93 76.47 o 0 2 -17 2348.09 2190.52 79.60 o 1 2 -17 1517.09 1403.89 96.55 o 2 2 -17 1083.98 998.52 50.14 o 3 2 -17 2249.16 1931.99 73.70 o 4 2 -17 549.10 520.84 40.78 o -1 3 -17 640.79 608.80 61.95 o 0 3 -17 577.77 661.42 50.41 o 1 3 -17 2102.79 2022.65 91.43 o 2 3 -17 536.08 528.76 63.87 o 3 3 -17 920.39 926.25 129.24 o -2 4 -17 617.41 654.52 64.94 o -1 4 -17 135.22 90.15 33.75 o 0 4 -17 300.77 342.16 33.36 o 1 4 -17 99.21 98.00 23.70 o 2 4 -17 501.28 480.52 37.76 o 3 4 -17 458.94 471.86 37.43 o -1 5 -17 2013.36 1942.19 106.38 o 0 5 -17 371.17 364.88 34.10 o 1 5 -17 1130.29 1098.87 52.86 o 2 5 -17 1171.52 1075.07 53.27 o -4 0 -16 301.26 315.72 46.14 o 0 0 -16 2008.57 1937.06 99.97 o 1 0 -16 754.58 741.25 59.81 o 2 0 -16 8992.34 8678.34 286.24 o 3 0 -16 1125.80 938.20 66.65 o 4 0 -16 4728.56 4604.69 180.29 o -4 1 -16 884.30 892.31 47.58 o 0 1 -16 1822.22 1801.26 141.84 o 1 1 -16 1249.07 1174.86 53.17 o 2 1 -16 793.13 718.32 49.77 o 3 1 -16 257.22 251.64 29.09 o 4 1 -16 442.04 406.02 36.09 o -3 2 -16 209.17 179.44 38.88 o -1 2 -16 199.51 279.84 44.43 o 0 2 -16 585.87 564.86 48.28 o 1 2 -16 128.18 126.20 23.40 o 2 2 -16 1820.87 1688.65 64.33 o 3 2 -16 9.73 10.91 16.00 o 4 2 -16 715.51 733.41 55.97 o -3 3 -16 21.12 34.18 27.34 o -1 3 -16 804.52 715.18 62.80 o 0 3 -16 1506.24 1502.05 62.08 o 1 3 -16 3125.51 3011.01 93.04 o 2 3 -16 462.65 506.81 36.24 o 3 3 -16 2386.78 2269.02 85.02 o 4 3 -16 245.00 260.16 45.93 o -3 4 -16 1259.22 1347.91 86.30 o -1 4 -16 1732.85 1804.20 96.98 o 0 4 -16 1602.96 1690.97 65.10 o 1 4 -16 1727.94 1730.86 65.97 o 2 4 -16 465.37 515.62 37.26 o 3 4 -16 328.11 274.50 30.14 o 4 4 -16 1708.33 1700.73 69.39 o -2 5 -16 1464.68 1509.41 88.44 o -1 5 -16 342.79 364.43 46.57 o 0 5 -16 842.59 787.43 44.40 o 1 5 -16 1459.43 1333.70 68.78 o 2 5 -16 997.13 977.64 48.13 o 3 5 -16 1347.46 1381.71 58.46 o -1 6 -16 73.55 99.97 33.32 o 0 6 -16 224.67 232.29 28.24 o 1 6 -16 158.30 147.14 25.16 o 2 6 -16 29.18 33.32 29.48 o -4 1 -15 602.19 607.04 40.78 o -3 1 -15 1317.51 1367.97 54.20 o 0 1 -15 1535.25 1475.70 58.60 o 1 1 -15 1174.27 1151.88 56.18 o 2 1 -15 1533.60 1579.46 59.05 o 3 1 -15 219.34 202.38 28.41 o 4 1 -15 1412.32 1376.64 58.45 o 5 1 -15 128.46 144.58 27.04 o -4 2 -15 2296.05 2284.09 153.16 o -3 2 -15 176.95 186.84 25.52 o -2 2 -15 1811.27 1869.99 88.44 o 0 2 -15 2778.68 2513.65 82.62 o 1 2 -15 3982.70 4059.82 124.54 o 2 2 -15 2599.48 2483.36 78.68 o 3 2 -15 4165.88 4063.36 111.46 o 4 2 -15 872.37 848.79 46.22 o 5 2 -15 1716.89 1816.31 149.10 o -4 3 -15 457.66 477.17 38.06 o -3 3 -15 2351.96 2402.75 112.36 o -2 3 -15 2931.42 3243.11 129.88 o -1 3 -15 1906.69 2035.33 102.54 o 0 3 -15 2820.21 2757.97 87.30 o 1 3 -15 369.26 412.09 32.02 o 2 3 -15 678.55 639.12 42.51 o 3 3 -15 196.58 183.05 25.33 o 4 3 -15 955.93 946.37 48.29 o 5 3 -15 276.09 319.84 34.73 o -3 4 -15 945.93 1071.92 73.48 o -2 4 -15 244.34 283.25 41.44 o -1 4 -15 304.86 347.77 44.86 o 0 4 -15 933.24 916.12 46.22 o 1 4 -15 816.12 842.62 42.44 o 2 4 -15 1063.08 1026.91 62.38 o 3 4 -15 859.30 795.96 42.31 o 4 4 -15 127.90 171.82 26.40 o -3 5 -15 393.39 420.40 53.83 o -2 5 -15 410.79 405.79 40.37 o -1 5 -15 240.38 312.31 42.30 o 0 5 -15 2077.97 2115.45 150.39 o 1 5 -15 711.99 738.21 40.26 o 2 5 -15 3715.58 3751.33 103.82 o 3 5 -15 2567.69 2387.08 93.35 o 4 5 -15 1155.16 1213.34 82.03 o -2 6 -15 2417.47 2542.38 135.22 o -1 6 -15 3031.01 3218.89 213.40 o 0 6 -15 2108.10 2078.74 98.48 o 1 6 -15 941.55 933.69 89.08 o 2 6 -15 701.92 634.87 58.53 o 3 6 -15 568.49 575.05 58.53 o -1 7 -15 909.92 881.61 95.27 o 0 7 -15 728.45 755.34 59.39 o 1 7 -15 1279.52 1312.45 79.46 o 2 7 -15 2689.62 2647.12 123.90 o -5 0 -14 3318.39 3279.42 142.70 o -4 0 -14 1734.04 1549.14 88.86 o -3 0 -14 2112.71 2178.88 96.98 o -2 0 -14 1352.61 1297.93 70.07 o 0 0 -14 4777.70 4588.89 170.89 o 1 0 -14 4772.46 4682.02 168.33 o 2 0 -14 2168.35 2093.86 100.83 o 3 0 -14 5816.32 5345.51 190.97 o 4 0 -14 2076.70 1957.14 100.40 o 5 0 -14 1297.18 1397.05 83.74 o -5 1 -14 147.00 123.46 26.28 o -4 1 -14 1747.30 1698.52 64.48 o -3 1 -14 1756.92 1743.65 60.85 o -2 1 -14 6855.55 7077.19 157.39 o 0 1 -14 3439.53 3449.66 97.73 o 1 1 -14 2178.12 2115.08 95.49 o 2 1 -14 595.72 584.55 35.61 o 3 1 -14 3877.32 3655.98 140.35 o 4 1 -14 841.34 839.55 108.94 o 5 1 -14 1503.69 1407.76 59.95 o -5 2 -14 262.05 275.11 33.19 o -4 2 -14 511.51 566.14 37.87 o -3 2 -14 882.71 909.69 54.69 o -2 2 -14 40.13 23.50 23.92 o 0 2 -14 63.00 38.88 24.35 o 1 2 -14 2058.78 2146.01 69.78 o 2 2 -14 24.89 11.05 19.44 o 3 2 -14 982.74 907.50 43.78 o 4 2 -14 32.84 33.21 17.93 o 5 2 -14 223.37 228.30 29.56 o -4 3 -14 1684.74 1576.93 62.50 o -3 3 -14 236.59 293.49 28.28 o -2 3 -14 26.84 35.89 25.21 o -1 3 -14 1733.91 1768.73 60.40 o 0 3 -14 1240.34 1328.69 73.91 o 1 3 -14 1057.97 1031.08 45.71 o 2 3 -14 1746.17 1674.95 59.50 o 3 3 -14 1109.04 1076.90 54.47 o 4 3 -14 1624.94 1623.07 69.00 o 5 3 -14 1581.64 1601.23 65.38 o -4 4 -14 517.61 571.33 40.49 o -3 4 -14 4010.85 4088.92 257.19 o -2 4 -14 1814.27 1869.14 92.71 o -1 4 -14 4652.90 4817.63 121.03 o 0 4 -14 2598.02 2668.48 114.93 o 1 4 -14 2787.06 2730.81 81.71 o 2 4 -14 3144.77 3001.55 87.27 o 3 4 -14 213.27 207.76 40.16 o 4 4 -14 2626.88 2564.51 82.97 o 5 4 -14 186.85 199.29 28.71 o -4 5 -14 1364.12 1464.13 62.87 o -3 5 -14 602.65 633.99 74.98 o -2 5 -14 432.19 466.54 49.13 o -1 5 -14 1508.86 1523.26 57.22 o 0 5 -14 884.00 950.16 61.95 o 1 5 -14 1172.44 1118.44 47.36 o 2 5 -14 545.17 518.26 58.32 o 3 5 -14 1322.26 1401.31 56.20 o 4 5 -14 183.42 207.21 41.01 o -3 6 -14 671.04 682.71 63.23 o -2 6 -14 294.77 303.17 30.00 o -1 6 -14 384.19 429.66 32.31 o 0 6 -14 334.41 392.61 24.74 o 1 6 -14 385.11 393.94 30.55 o 2 6 -14 515.39 491.32 49.56 o 3 6 -14 447.54 465.68 53.40 o 4 6 -14 46.59 65.37 32.90 o -2 7 -14 259.67 283.25 45.71 o -1 7 -14 572.80 576.94 37.67 o 0 7 -14 448.45 479.76 33.53 o 1 7 -14 733.93 642.98 55.11 o 2 7 -14 708.66 638.28 58.53 o 3 7 -14 407.34 396.90 51.27 o -1 8 -14 1773.21 1992.61 102.54 o 0 8 -14 1071.97 1249.22 76.90 o 2 8 -14 1132.64 1128.74 74.77 o -5 1 -13 797.78 770.16 44.86 o -4 1 -13 442.00 433.31 33.82 o -3 1 -13 2320.33 2225.39 89.08 o -2 1 -13 1001.35 1045.78 41.08 o -1 1 -13 2746.24 2909.44 103.82 o 0 1 -13 2059.68 2022.51 93.56 o 1 1 -13 1350.02 1232.89 49.39 o 2 1 -13 3723.84 3719.18 98.63 o 3 1 -13 193.44 181.38 23.07 o 4 1 -13 2568.90 2439.71 77.75 o 5 1 -13 205.23 197.76 27.49 o 6 1 -13 700.33 737.38 47.72 o -5 2 -13 456.60 428.17 37.29 o -4 2 -13 3332.49 3258.01 95.87 o -3 2 -13 1996.03 1886.42 63.61 o -2 2 -13 2034.11 2124.48 110.01 o -1 2 -13 4412.92 4719.62 155.08 o 0 2 -13 1822.02 1862.30 87.58 o 1 2 -13 4772.01 4514.59 114.93 o 2 2 -13 1634.49 1602.66 86.94 o 3 2 -13 2946.92 2624.05 79.44 o 4 2 -13 994.36 988.33 53.62 o 5 2 -13 3461.04 3400.91 99.96 o 6 2 -13 30.49 36.11 23.04 o -5 3 -13 716.40 725.91 46.38 o -4 3 -13 1306.02 1268.93 55.47 o -3 3 -13 3059.18 3058.67 89.04 o -2 3 -13 367.63 388.07 27.78 o -1 3 -13 3177.97 3400.76 121.76 o 0 3 -13 2428.22 2425.27 69.40 o 1 3 -13 1083.34 1092.01 45.01 o 2 3 -13 5622.80 5431.29 133.64 o 3 3 -13 98.39 90.18 19.34 o 4 3 -13 3012.88 3088.74 90.73 o 5 3 -13 159.30 142.12 25.52 o -5 4 -13 177.44 159.99 29.44 o -4 4 -13 219.62 265.54 85.87 o -3 4 -13 180.52 162.52 23.61 o -2 4 -13 392.04 431.65 46.78 o -1 4 -13 1463.33 1460.84 52.66 o 0 4 -13 847.41 866.74 68.57 o 1 4 -13 1106.63 1054.90 44.66 o 2 4 -13 913.39 862.70 40.31 o 3 4 -13 350.47 351.11 28.88 o 4 4 -13 52.92 69.47 19.74 o 5 4 -13 401.57 400.57 35.31 o -4 5 -13 605.39 629.06 42.69 o -3 5 -13 1668.48 1677.99 107.45 o -2 5 -13 2053.71 2013.97 97.41 o -1 5 -13 198.29 228.99 24.62 o 0 5 -13 2214.06 2201.91 66.97 o 1 5 -13 537.94 579.67 33.52 o 2 5 -13 166.69 200.90 23.64 o 3 5 -13 1271.29 1259.26 51.44 o 4 5 -13 1216.44 1184.28 77.33 o 5 5 -13 361.94 280.69 49.13 o -4 6 -13 1462.50 1449.86 147.82 o -3 6 -13 470.02 639.14 61.09 o -2 6 -13 5181.47 5376.38 134.84 o -1 6 -13 306.42 328.32 28.79 o 0 6 -13 2232.45 2317.16 97.41 o 1 6 -13 4343.75 4354.48 113.64 o 2 6 -13 434.24 486.62 48.70 o 3 6 -13 6739.47 6695.14 229.42 o 4 6 -13 251.46 205.93 41.87 o -3 7 -13 836.66 823.06 48.06 o -2 7 -13 2981.03 2982.50 134.15 o -1 7 -13 319.08 374.79 30.53 o 0 7 -13 3132.92 3091.59 88.66 o 1 7 -13 1143.30 1179.22 49.03 o 2 7 -13 619.75 678.44 56.82 o 3 7 -13 477.31 494.73 52.55 o 4 7 -13 694.72 631.02 63.66 o -2 8 -13 1345.19 1402.17 87.16 o -1 8 -13 109.61 130.73 36.74 o 0 8 -13 186.96 182.85 36.74 o 1 8 -13 302.59 326.83 41.44 o 2 8 -13 240.54 245.66 40.59 o 3 8 -13 1045.80 1053.98 74.77 o 0 9 -13 493.75 474.23 53.40 o 1 9 -13 985.91 1022.36 70.49 o -5 0 -12 3049.52 3060.25 133.72 o -4 0 -12 1671.16 1495.74 81.17 o -3 0 -12 3001.00 2864.16 116.63 o -2 0 -12 8538.49 8827.02 267.02 o -1 0 -12 4220.20 4492.76 141.41 o 1 0 -12 3332.41 3448.61 127.31 o 2 0 -12 3917.78 3569.09 134.58 o 3 0 -12 43.56 35.46 21.79 o 4 0 -12 4548.26 4516.26 164.91 o 5 0 -12 393.96 340.08 44.00 o 6 0 -12 3495.72 3775.87 155.51 o -5 1 -12 2130.25 2098.57 74.62 o -4 1 -12 2012.49 1980.35 67.22 o -3 1 -12 3130.34 3095.78 86.24 o -2 1 -12 1850.52 1903.81 57.53 o -1 1 -12 1008.17 1116.70 80.96 o 0 1 -12 1381.19 1382.65 44.23 o 1 1 -12 4837.87 4757.71 117.21 o 2 1 -12 2124.93 2022.37 63.71 o 3 1 -12 7062.10 6786.86 157.39 o 4 1 -12 1298.75 1381.38 76.26 o 5 1 -12 1767.96 1744.17 66.65 o 6 1 -12 513.28 513.74 40.62 o -5 2 -12 10.25 11.03 21.15 o -4 2 -12 1125.69 1141.61 49.82 o -3 2 -12 166.61 165.95 34.39 o -2 2 -12 1478.10 1610.81 52.00 o -1 2 -12 347.18 373.42 23.28 o 0 2 -12 1594.32 1621.78 50.23 o 1 2 -12 52.02 46.99 14.79 o 2 2 -12 588.69 481.11 30.49 o 3 2 -12 444.81 433.53 29.91 o 4 2 -12 420.48 412.14 31.68 o 5 2 -12 1125.87 1158.70 51.35 o 6 2 -12 56.67 45.47 22.79 o -5 3 -12 437.32 395.91 35.93 o -4 3 -12 1492.69 1488.86 58.55 o -3 3 -12 3134.27 3175.11 88.16 o -2 3 -12 1707.57 1731.68 55.86 o -1 3 -12 4020.99 4106.47 117.06 o 0 3 -12 2359.04 2287.70 66.11 o 1 3 -12 3237.93 3111.00 84.73 o 2 3 -12 761.04 760.47 35.92 o 3 3 -12 712.40 659.90 35.72 o 4 3 -12 122.08 113.83 21.65 o 5 3 -12 1909.45 1938.26 69.22 o 6 3 -12 232.73 241.32 32.02 o -5 4 -12 1872.31 1795.16 71.39 o -4 4 -12 1485.20 1428.08 68.57 o -3 4 -12 2166.19 2119.91 69.39 o -2 4 -12 1322.23 1370.56 72.63 o -1 4 -12 1914.33 1861.83 60.34 o 0 4 -12 2513.96 2501.21 71.31 o 1 4 -12 1762.60 1793.98 45.69 o 2 4 -12 5265.07 5150.49 121.86 o 3 4 -12 882.38 872.12 40.39 o 4 4 -12 5366.08 5286.30 338.58 o 5 4 -12 853.87 892.83 46.51 o 6 4 -12 1623.32 1711.91 102.54 o -5 5 -12 225.87 216.14 32.01 o -4 5 -12 1635.96 1572.38 64.76 o -3 5 -12 1194.85 1143.27 74.77 o -2 5 -12 1936.48 2098.13 98.26 o -1 5 -12 2889.56 2839.82 81.72 o 0 5 -12 1152.25 1127.67 44.63 o 1 5 -12 5074.86 4912.85 125.34 o 2 5 -12 769.80 729.44 36.80 o 3 5 -12 1501.40 1520.02 55.11 o 4 5 -12 236.07 185.85 37.60 o 5 5 -12 1547.02 1480.78 91.00 o -4 6 -12 551.35 563.09 60.67 o -3 6 -12 116.08 129.88 36.31 o -2 6 -12 436.77 447.07 47.21 o -1 6 -12 1135.64 1171.73 47.33 o 0 6 -12 270.66 293.78 25.37 o 1 6 -12 979.83 978.12 33.34 o 2 6 -12 100.90 119.20 29.48 o 3 6 -12 425.61 531.48 51.27 o 4 6 -12 213.46 277.70 43.15 o 5 6 -12 356.88 421.68 54.26 o -4 7 -12 590.64 580.18 63.23 o -3 7 -12 674.37 730.16 45.04 o -2 7 -12 576.28 615.21 57.68 o -1 7 -12 1224.12 1219.93 49.93 o 0 7 -12 772.10 787.15 38.66 o 1 7 -12 582.00 564.76 34.12 o 2 7 -12 763.33 829.00 39.82 o 3 7 -12 618.42 620.77 56.39 o 4 7 -12 285.71 323.84 48.28 o -3 8 -12 960.67 1023.07 84.59 o -2 8 -12 176.09 178.16 40.59 o -1 8 -12 1039.40 1142.42 74.77 o 0 8 -12 1217.42 1344.07 76.47 o 1 8 -12 723.58 742.10 56.39 o 2 8 -12 2631.11 2779.72 83.37 o 3 8 -12 421.31 484.48 52.55 o -2 9 -12 759.80 772.49 51.69 o -1 9 -12 2009.88 2165.21 110.23 o 0 9 -12 784.71 886.93 66.22 o 1 9 -12 949.43 826.26 62.38 o 2 9 -12 25.12 20.51 25.21 o -6 1 -11 442.12 484.16 39.86 o -5 1 -11 1583.49 1618.14 63.74 o -4 1 -11 1066.68 1012.66 63.23 o -3 1 -11 1895.40 1807.65 58.74 o 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