#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226553.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_2226553_Fobs loop_ _publ_author_name 'Han, Cong' 'Huang, Xiao-Nan' 'Guo, Yan-Ling' 'Liu, Wei' _publ_section_title ; \m~4~-Sulfido-bis{(\m-2-furylmethanethiolato)bis[tricarbonyliron](Fe---Fe)} ; _journal_coeditor_code JH2165 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m820 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.888 _cell_angle_beta 75.753 _cell_angle_gamma 89.676 _cell_length_a 9.0335 _cell_length_b 9.9838 _cell_length_c 16.8213 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file jh2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.49 _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' 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 0 446.25 557.97 14.41 o 3 0 0 1260.08 1390.87 31.90 o 4 0 0 310.04 352.12 12.49 o 5 0 0 1.10 -3.19 8.78 o 6 0 0 11.38 21.54 13.54 o 7 0 0 184.98 181.23 19.26 o 8 0 0 65.22 70.54 27.96 o 9 0 0 985.28 990.58 59.49 o 10 0 0 1017.63 1025.15 53.76 o -10 1 0 7.87 8.02 9.68 o -9 1 0 1305.08 1198.41 46.90 o -8 1 0 14.44 18.75 17.01 o -7 1 0 163.77 191.71 28.06 o -6 1 0 1793.31 1958.42 57.83 o -5 1 0 758.05 807.10 37.48 o -4 1 0 279.92 241.59 12.52 o -3 1 0 36.94 42.30 5.19 o -2 1 0 10.50 15.49 6.71 o 0 1 0 170.51 204.49 32.58 o 1 1 0 14256.42 13500.17 173.59 o 2 1 0 3445.60 3268.48 43.13 o 3 1 0 80.24 84.80 5.98 o 4 1 0 220.58 248.38 9.38 o 5 1 0 159.49 165.15 12.56 o 6 1 0 110.04 114.25 21.69 o 7 1 0 2021.06 2152.82 54.76 o 8 1 0 2386.17 2359.90 84.01 o 9 1 0 1677.02 1749.24 98.25 o 10 1 0 61.76 48.07 17.71 o -10 2 0 434.30 431.98 44.22 o -9 2 0 0.42 9.27 9.07 o -8 2 0 16.15 9.81 7.76 o -7 2 0 1245.99 1343.44 54.33 o -6 2 0 1280.21 1220.05 48.08 o -5 2 0 1912.55 1969.65 63.96 o -4 2 0 7558.56 7282.27 88.07 o -3 2 0 4725.53 4619.90 58.52 o -2 2 0 4234.47 4010.08 54.57 o -1 2 0 5196.34 4798.15 72.44 o 0 2 0 12169.15 10637.59 132.48 o 1 2 0 5415.67 5295.99 52.12 o 2 2 0 1166.35 1237.58 25.41 o 3 2 0 3921.24 3583.09 56.26 o 4 2 0 324.00 306.43 11.78 o 5 2 0 4.67 0.13 7.86 o 6 2 0 4225.56 4218.47 230.04 o 7 2 0 2404.37 2573.19 86.90 o 8 2 0 1492.75 1568.26 67.45 o 9 2 0 1429.26 1522.05 73.70 o 10 2 0 0.08 1.42 12.98 o -10 3 0 61.95 43.84 28.06 o -9 3 0 136.31 148.58 21.56 o -8 3 0 226.45 194.71 19.26 o -7 3 0 806.99 895.98 74.86 o -6 3 0 87.29 90.34 41.10 o -5 3 0 173.87 184.78 9.79 o -4 3 0 4827.00 4348.32 60.84 o -3 3 0 8838.94 7721.27 103.59 o -2 3 0 8070.97 7359.99 139.27 o -1 3 0 1295.67 1355.79 60.23 o 0 3 0 4620.63 4460.96 36.28 o 1 3 0 18317.85 16388.85 218.25 o 2 3 0 20.89 22.40 7.49 o 3 3 0 2327.81 2235.11 35.36 o 4 3 0 340.07 381.74 14.42 o 5 3 0 731.46 733.61 32.79 o 6 3 0 655.70 645.57 28.93 o 7 3 0 4464.41 4511.45 181.43 o 8 3 0 6929.65 6893.51 203.14 o 9 3 0 79.57 54.24 33.96 o 10 3 0 6.03 3.08 10.32 o -9 4 0 12.64 16.12 13.23 o -8 4 0 20.72 24.28 18.80 o -7 4 0 813.11 810.33 30.88 o -6 4 0 395.66 380.33 20.86 o -5 4 0 808.04 919.75 37.63 o -4 4 0 1329.36 1399.72 46.60 o -3 4 0 112.40 110.08 9.38 o -2 4 0 6975.51 6040.87 127.08 o -1 4 0 4965.76 4372.50 221.79 o 0 4 0 3757.10 3473.32 56.40 o 1 4 0 729.56 787.85 22.73 o 2 4 0 9653.24 8746.18 206.15 o 3 4 0 1423.12 1526.88 33.24 o 4 4 0 19846.51 19074.04 503.20 o 5 4 0 2542.19 2606.13 72.92 o 6 4 0 881.24 917.67 37.92 o 7 4 0 1106.70 1121.10 36.17 o 8 4 0 1557.08 1545.04 66.44 o 9 4 0 5.48 8.65 13.74 o -9 5 0 1189.55 1163.25 78.89 o -8 5 0 1693.75 1532.17 76.68 o -7 5 0 685.65 590.09 44.43 o -6 5 0 26.58 17.37 14.96 o -5 5 0 3606.40 3870.83 185.25 o -4 5 0 694.57 637.36 29.49 o -3 5 0 9034.93 8692.69 157.84 o -2 5 0 9144.06 8623.29 217.95 o -1 5 0 52.50 99.84 25.90 o 0 5 0 79.17 95.98 11.68 o 1 5 0 8868.80 8411.84 93.49 o 2 5 0 13.98 15.17 7.54 o 3 5 0 5420.47 5162.09 105.75 o 4 5 0 853.08 918.09 37.05 o 5 5 0 1817.10 1922.10 68.90 o 6 5 0 2171.62 2200.84 75.01 o 7 5 0 561.87 550.89 26.89 o 8 5 0 51.00 39.98 20.34 o 9 5 0 234.70 211.92 25.52 o -9 6 0 642.09 623.01 53.13 o -8 6 0 6.17 9.01 9.33 o -7 6 0 117.32 114.57 32.12 o -6 6 0 1455.69 1470.88 108.66 o -5 6 0 7.08 -2.61 29.67 o -4 6 0 706.36 725.63 54.78 o -3 6 0 1004.04 1116.16 70.35 o -2 6 0 676.69 716.57 48.22 o -1 6 0 214.78 223.67 14.64 o 0 6 0 295.08 281.39 18.06 o 1 6 0 552.66 550.43 28.27 o 2 6 0 8.36 18.17 13.04 o 3 6 0 315.80 307.15 16.59 o 4 6 0 10262.09 9577.26 303.07 o 5 6 0 6190.93 6249.72 367.38 o 6 6 0 16.27 22.70 20.18 o 7 6 0 387.83 371.22 54.50 o 8 6 0 196.57 165.89 34.31 o -8 7 0 144.01 109.62 93.84 o -7 7 0 50.15 52.55 39.14 o -6 7 0 47.38 41.78 29.50 o -5 7 0 1717.86 1741.39 91.54 o -4 7 0 4.95 17.29 20.17 o -3 7 0 408.69 414.57 55.05 o -2 7 0 1.10 15.13 30.83 o -1 7 0 1069.84 1151.61 38.32 o 0 7 0 413.47 425.08 21.36 o 1 7 0 773.46 812.49 32.48 o 2 7 0 1619.58 1719.12 54.69 o 3 7 0 676.60 713.01 27.30 o 4 7 0 2504.36 2490.90 92.74 o 5 7 0 1.92 8.73 5.72 o 6 7 0 1911.44 2100.44 89.14 o 7 7 0 84.49 84.33 48.80 o 8 7 0 445.36 525.95 26.40 o -7 8 0 1569.69 1619.53 103.03 o -6 8 0 518.75 462.21 45.34 o -5 8 0 56.80 71.44 54.47 o -4 8 0 14.93 24.32 23.05 o -3 8 0 1476.80 1408.18 75.59 o -2 8 0 3793.23 3992.43 139.83 o -1 8 0 538.02 554.37 23.48 o 0 8 0 617.10 615.92 30.56 o 1 8 0 641.56 765.50 39.49 o 2 8 0 1942.88 2094.50 66.38 o 3 8 0 2802.60 2910.37 105.32 o 4 8 0 211.43 185.12 19.28 o 5 8 0 2814.48 3008.70 111.81 o 6 8 0 1486.78 1521.53 86.43 o 7 8 0 712.09 675.05 32.80 o -6 9 0 1354.66 1358.17 94.39 o -5 9 0 77.43 111.03 81.29 o -4 9 0 33.38 31.73 47.40 o -3 9 0 0.91 2.54 8.16 o -2 9 0 1059.74 1098.00 47.62 o -1 9 0 637.99 720.66 39.96 o 0 9 0 191.74 182.45 23.55 o 1 9 0 4169.22 4316.07 122.51 o 2 9 0 4135.40 4426.17 113.45 o 3 9 0 127.27 124.32 46.21 o 4 9 0 84.75 76.05 33.86 o 5 9 0 1855.28 1664.06 78.85 o 6 9 0 12.35 14.97 17.50 o -5 10 0 332.75 306.29 96.21 o -4 10 0 70.32 65.44 24.90 o -3 10 0 1.21 -4.48 12.36 o -2 10 0 46.51 43.38 22.62 o -1 10 0 1.16 5.17 11.81 o 0 10 0 204.55 213.70 25.72 o 1 10 0 493.96 528.22 31.90 o 2 10 0 2439.46 2511.36 148.48 o 3 10 0 1322.54 1328.92 66.68 o 4 10 0 380.48 349.56 26.50 o 5 10 0 134.65 108.89 51.82 o -4 11 0 500.40 496.82 36.03 o -3 11 0 5.66 8.08 9.55 o -2 11 0 177.13 170.92 24.25 o -1 11 0 319.18 301.07 24.97 o 0 11 0 217.30 196.32 73.22 o 1 11 0 928.24 922.16 43.73 o 2 11 0 1302.74 1211.96 56.67 o 3 11 0 111.13 97.10 24.95 o -3 -11 1 40.31 39.86 24.22 o -2 -11 1 5.53 9.33 11.06 o -1 -11 1 61.47 58.32 16.96 o 0 -11 1 64.00 54.37 32.81 o 1 -11 1 3.15 14.35 11.75 o 2 -11 1 237.26 243.22 32.52 o 3 -11 1 527.41 573.99 34.38 o -5 -10 1 1241.96 1216.18 67.21 o -4 -10 1 432.16 385.63 23.63 o -3 -10 1 236.15 221.21 32.44 o -2 -10 1 1102.69 1091.53 44.16 o -1 -10 1 1465.44 1486.60 56.52 o 0 -10 1 49.61 49.96 18.49 o 1 -10 1 77.37 72.58 32.69 o 2 -10 1 455.86 453.64 24.61 o 3 -10 1 1376.19 1558.13 53.57 o 4 -10 1 570.09 666.63 44.43 o 5 -10 1 1228.98 1129.84 85.61 o -6 -9 1 2494.90 2661.73 178.20 o -5 -9 1 1317.20 1143.09 65.13 o -4 -9 1 0.83 -1.74 13.89 o -3 -9 1 1029.30 1026.42 46.04 o -2 -9 1 4591.36 4781.73 144.67 o -1 -9 1 43.94 41.72 18.53 o 0 -9 1 310.79 337.93 27.72 o 1 -9 1 30.42 36.62 19.16 o 2 -9 1 216.87 208.03 23.75 o 3 -9 1 1539.50 1507.78 97.85 o 4 -9 1 2900.40 3081.04 165.22 o 5 -9 1 12.68 9.05 26.14 o 6 -9 1 173.17 133.80 103.99 o -7 -8 1 161.28 110.78 24.88 o -6 -8 1 385.63 384.37 33.24 o -5 -8 1 653.67 605.10 34.16 o -4 -8 1 19.51 26.78 15.60 o -3 -8 1 58.16 61.68 20.35 o -2 -8 1 1039.86 1090.56 46.22 o -1 -8 1 3323.88 3486.92 121.45 o 0 -8 1 481.76 485.28 25.10 o 1 -8 1 342.58 337.71 24.71 o 2 -8 1 1913.32 2007.94 74.95 o 3 -8 1 454.34 457.69 46.72 o 4 -8 1 18.50 1.03 20.03 o 5 -8 1 133.23 144.26 94.15 o 6 -8 1 8.94 10.67 20.96 o 7 -8 1 1825.15 1670.74 102.42 o -8 -7 1 1244.62 1263.96 76.06 o -7 -7 1 34.91 33.18 21.12 o -6 -7 1 634.30 619.77 35.40 o -5 -7 1 2819.77 2557.07 68.21 o -4 -7 1 3378.35 3393.90 117.07 o -3 -7 1 954.70 943.19 35.89 o -2 -7 1 545.49 516.07 24.14 o -1 -7 1 345.36 350.51 19.16 o 0 -7 1 1793.90 1949.07 41.52 o 1 -7 1 28.34 24.49 14.35 o 2 -7 1 1747.59 1857.36 96.96 o 3 -7 1 559.89 623.18 51.52 o 4 -7 1 34.33 51.76 50.87 o 5 -7 1 9.87 21.40 23.49 o 6 -7 1 149.05 185.76 71.41 o 7 -7 1 34.25 30.15 36.15 o 8 -7 1 176.60 167.04 126.77 o -8 -6 1 0.98 1.09 13.48 o -7 -6 1 13.90 -0.70 17.62 o -6 -6 1 345.03 391.62 23.14 o -5 -6 1 592.45 636.54 40.41 o -4 -6 1 846.00 817.19 34.58 o -3 -6 1 1013.67 971.14 37.28 o -2 -6 1 110.06 125.22 21.08 o -1 -6 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1028.69 41.91 o 8 -3 1 2940.70 2945.56 99.59 o 9 -3 1 522.84 504.50 31.75 o 10 -3 1 38.40 38.38 15.63 o -10 -2 1 45.16 55.58 30.18 o -9 -2 1 196.63 200.37 21.30 o -8 -2 1 1440.80 1537.14 70.60 o -7 -2 1 4320.36 4622.23 218.48 o -6 -2 1 121.13 124.54 39.31 o -5 -2 1 3199.05 3362.05 130.35 o -4 -2 1 20.99 14.55 13.01 o -3 -2 1 10.55 2.61 5.51 o -2 -2 1 42.21 41.44 8.53 o -1 -2 1 197.91 263.24 7.57 o 0 -2 1 135.96 160.80 10.42 o 1 -2 1 1828.88 1676.16 38.83 o 2 -2 1 5335.12 4939.07 65.96 o 3 -2 1 3787.91 3519.72 71.80 o 4 -2 1 2236.30 2320.53 74.29 o 5 -2 1 2266.91 2452.88 62.17 o 6 -2 1 2564.43 2613.39 55.73 o 7 -2 1 297.01 303.87 21.44 o 8 -2 1 1663.40 1679.48 61.60 o 9 -2 1 56.74 50.52 24.81 o 10 -2 1 357.01 331.33 26.41 o -10 -1 1 152.62 123.23 35.37 o -9 -1 1 2646.10 2666.60 126.10 o -8 -1 1 739.48 821.58 53.21 o -7 -1 1 32.43 43.65 24.62 o -6 -1 1 4612.66 4455.01 119.36 o -5 -1 1 11.57 21.13 12.03 o -4 -1 1 17122.88 16341.82 372.41 o -3 -1 1 13146.65 11781.51 143.24 o -2 -1 1 22.65 37.88 7.26 o -1 -1 1 4615.89 4228.27 42.50 o 1 -1 1 6991.10 6610.73 68.34 o 2 -1 1 1171.95 1212.07 28.92 o 3 -1 1 500.88 526.15 15.23 o 4 -1 1 289.99 272.52 10.03 o 5 -1 1 2959.31 3047.94 89.95 o 6 -1 1 5360.83 5187.39 120.17 o 7 -1 1 376.66 383.11 21.39 o 8 -1 1 64.53 63.14 30.64 o 9 -1 1 678.95 743.28 37.89 o 10 -1 1 528.35 498.25 32.92 o -10 0 1 1.06 6.86 16.37 o -9 0 1 440.85 431.55 33.47 o -8 0 1 158.29 138.42 54.98 o -7 0 1 1.03 2.07 13.30 o -6 0 1 22.67 35.72 17.76 o -5 0 1 2587.04 2367.45 111.20 o -4 0 1 7809.50 7050.06 90.36 o -3 0 1 4726.75 4591.55 83.67 o -2 0 1 1535.71 1597.25 55.56 o 2 0 1 707.68 739.78 25.75 o 3 0 1 6043.73 5741.76 97.38 o 4 0 1 111.27 110.44 6.98 o 5 0 1 10171.70 9085.27 218.83 o 6 0 1 2876.91 2999.52 78.38 o 7 0 1 29.72 40.04 19.63 o 8 0 1 2057.23 2030.50 72.55 o 9 0 1 1005.31 1105.37 83.64 o 10 0 1 128.65 112.53 48.41 o -10 1 1 1332.17 1417.94 62.74 o -9 1 1 13.95 12.01 13.38 o -8 1 1 1147.47 1123.20 50.95 o -7 1 1 308.47 269.98 19.14 o -6 1 1 160.48 189.36 23.34 o -5 1 1 1.30 3.55 6.11 o -4 1 1 3707.40 3609.16 95.24 o -3 1 1 9417.33 8925.22 72.13 o -2 1 1 886.30 944.67 62.80 o -1 1 1 7327.05 6590.10 63.62 o 1 1 1 14866.69 12805.79 169.13 o 2 1 1 16157.01 14653.26 112.81 o 3 1 1 30844.28 28020.84 793.12 o 4 1 1 4462.33 4172.12 80.44 o 5 1 1 296.65 344.70 26.68 o 6 1 1 557.52 683.58 36.52 o 7 1 1 86.38 96.84 33.33 o 8 1 1 6.09 10.39 15.29 o 9 1 1 28.33 39.06 17.28 o 10 1 1 609.78 566.84 36.98 o -10 2 1 7.39 5.21 9.49 o -9 2 1 279.44 283.24 22.20 o -8 2 1 117.94 146.92 20.46 o -7 2 1 4781.92 4765.52 182.28 o -6 2 1 8.60 6.93 13.06 o -5 2 1 23.65 22.15 10.10 o -4 2 1 7052.52 6758.61 95.78 o -3 2 1 18931.92 16816.22 237.78 o -2 2 1 5106.57 4860.80 111.11 o -1 2 1 879.64 968.81 72.42 o 0 2 1 2577.88 2575.12 27.41 o 1 2 1 5082.71 5004.81 53.53 o 2 2 1 162.56 169.79 6.33 o 3 2 1 3448.37 3393.22 38.38 o 4 2 1 5130.79 4520.84 95.37 o 5 2 1 7910.71 7588.60 271.49 o 6 2 1 419.76 408.69 24.63 o 7 2 1 3001.07 3177.66 109.56 o 8 2 1 643.49 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