#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017412.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_2017412_Fobs loop_ _publ_author_name 'Romanov, Alexander S.' 'Mulroy, Joseph M.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Insight into the structures of [M(C~5~H~4~I)(CO)~3~] and [M~2~(C~12~H~8~)(CO)~6~] (M = Mn and Re) containing strong I···O and \p(CO)--\p(CO) interactions ; _journal_coeditor_code SQ3211 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m431 _journal_page_last m435 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2696 _cell_length_b 10.7776 _cell_length_c 12.0288 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7573 _[local]_cod_data_source_file sq3211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 30741.42 31088.65 852.83 o 4 0 0 21950.45 22017.65 367.90 o 6 0 0 4409.48 4468.13 95.68 o 8 0 0 1290.72 1371.71 103.26 o 1 1 0 5.51 55.53 4.61 o 2 1 0 333.90 348.94 8.49 o 3 1 0 4304.18 4161.16 56.06 o 4 1 0 40.38 53.81 5.59 o 5 1 0 8349.96 8340.75 109.44 o 6 1 0 95.70 78.10 8.08 o 7 1 0 7800.93 7897.13 139.70 o 8 1 0 200.98 169.02 30.34 o 9 1 0 1302.82 1426.34 80.52 o 0 2 0 10141.54 11195.29 187.26 o 1 2 0 1183.77 1337.92 25.10 o 2 2 0 816.53 774.11 15.02 o 3 2 0 180.38 199.40 7.97 o 4 2 0 3755.47 3789.98 54.93 o 5 2 0 478.52 480.17 15.09 o 6 2 0 3360.73 3300.78 54.13 o 7 2 0 20.95 40.55 10.13 o 8 2 0 1441.42 1427.73 55.98 o 9 2 0 9.93 23.69 27.14 o 1 3 0 35875.90 35543.30 448.15 o 2 3 0 104.82 146.15 7.25 o 3 3 0 22157.69 22044.78 259.78 o 4 3 0 387.37 391.00 15.51 o 5 3 0 2391.07 2324.07 40.58 o 6 3 0 4.62 8.81 5.19 o 7 3 0 986.98 1010.39 35.84 o 8 3 0 23.53 19.33 12.53 o 9 3 0 755.98 746.94 80.85 o 0 4 0 4603.64 4255.92 83.18 o 1 4 0 140.69 155.91 7.69 o 2 4 0 5434.82 5238.02 70.47 o 3 4 0 327.17 349.53 11.82 o 4 4 0 12873.48 12717.17 158.92 o 5 4 0 144.85 146.06 10.22 o 6 4 0 8625.46 8706.41 132.30 o 7 4 0 21.62 16.10 9.12 o 8 4 0 3396.30 3549.48 131.65 o 9 4 0 32.07 25.08 20.00 o 1 5 0 6075.13 6005.86 90.53 o 2 5 0 1708.56 1749.28 31.72 o 3 5 0 2349.08 2340.43 39.89 o 4 5 0 652.91 625.10 18.14 o 5 5 0 82.85 94.29 8.99 o 6 5 0 606.63 598.83 23.29 o 7 5 0 117.77 118.17 16.26 o 8 5 0 53.43 39.85 12.39 o 0 6 0 21119.33 20588.90 351.22 o 1 6 0 774.19 757.34 19.20 o 2 6 0 5008.47 4844.02 70.34 o 3 6 0 706.21 681.94 19.44 o 4 6 0 2301.66 2319.47 47.37 o 5 6 0 306.79 350.23 18.74 o 6 6 0 555.09 526.33 27.21 o 7 6 0 0.62 29.66 10.67 o 8 6 0 206.55 220.93 25.47 o 1 7 0 6100.08 6037.15 85.71 o 2 7 0 2030.91 2130.49 39.78 o 3 7 0 7485.45 7351.93 102.65 o 4 7 0 589.93 590.21 19.99 o 5 7 0 6659.40 6681.87 109.72 o 6 7 0 481.67 468.47 27.59 o 7 7 0 4883.69 4996.60 120.48 o 8 7 0 35.50 26.04 15.11 o 0 8 0 16359.78 16054.35 285.45 o 1 8 0 539.68 542.79 21.14 o 2 8 0 3702.83 3597.09 66.90 o 3 8 0 1463.57 1503.95 38.30 o 4 8 0 1896.93 1871.07 50.38 o 5 8 0 782.50 740.94 30.90 o 6 8 0 849.10 911.07 56.74 o 7 8 0 6.02 9.52 11.45 o 1 9 0 1894.94 1870.65 64.46 o 2 9 0 470.97 544.86 27.67 o 3 9 0 1048.05 1104.07 33.60 o 4 9 0 839.80 816.19 33.13 o 5 9 0 20.26 45.28 11.84 o 6 9 0 2.26 3.19 11.35 o 7 9 0 0.00 10.64 12.92 o 0 10 0 741.55 804.91 47.67 o 1 10 0 400.30 412.82 26.69 o 2 10 0 3410.76 3448.16 79.18 o 3 10 0 776.49 846.74 35.23 o 4 10 0 3030.72 3133.25 88.31 o 5 10 0 450.08 418.90 63.87 o 6 10 0 2021.94 2141.71 192.95 o 1 11 0 2331.34 2422.03 65.11 o 2 11 0 470.56 446.79 28.84 o 3 11 0 1915.64 1869.30 65.72 o 4 11 0 759.22 776.24 42.56 o 5 11 0 391.34 384.18 108.64 o 6 11 0 112.14 121.23 27.97 o 0 12 0 33.42 24.95 16.01 o 1 12 0 559.62 501.78 33.00 o 2 12 0 22.50 28.07 11.05 o 3 12 0 204.76 184.99 24.84 o 4 12 0 412.51 413.34 35.79 o 5 12 0 285.63 267.96 40.35 o 1 13 0 355.15 391.17 34.02 o 2 13 0 351.69 403.29 50.67 o 3 13 0 219.61 223.90 28.63 o 0 14 0 1153.61 1336.10 71.94 o 1 14 0 53.20 50.69 15.12 o 1 0 1 181.64 232.53 9.31 o 2 0 1 132.25 155.10 7.18 o 3 0 1 248.83 265.05 9.53 o 4 0 1 6064.71 6347.81 85.80 o 5 0 1 183.42 198.84 13.55 o 6 0 1 1446.85 1495.70 36.46 o 7 0 1 7.84 22.22 8.62 o 8 0 1 15.55 26.21 15.85 o 9 0 1 10.02 5.47 18.51 o -9 1 1 907.87 831.73 85.70 o -8 1 1 1156.17 1163.65 50.31 o -7 1 1 1727.25 1737.87 47.74 o -6 1 1 3066.12 3003.89 50.48 o -5 1 1 4147.77 4109.14 60.23 o -4 1 1 5041.07 5029.56 67.77 o -3 1 1 6828.46 6814.41 78.36 o -2 1 1 15984.18 16698.46 196.75 o -1 1 1 14324.48 14598.81 192.83 o 0 1 1 2812.98 2776.14 38.06 o 1 1 1 13646.77 13941.90 182.61 o 2 1 1 16357.27 17005.19 196.39 o 3 1 1 6671.84 6533.16 93.29 o 4 1 1 4933.50 4882.37 67.83 o 5 1 1 4113.13 4017.19 60.28 o 6 1 1 3060.34 3088.29 51.16 o 7 1 1 1592.33 1600.60 39.70 o 8 1 1 1139.13 1219.59 68.25 o 9 1 1 887.86 928.81 88.60 o -9 2 1 716.93 742.66 69.13 o -8 2 1 2884.73 3098.48 74.11 o -7 2 1 800.72 805.36 31.80 o -6 2 1 5462.55 5524.02 102.38 o -5 2 1 2760.38 2702.44 40.65 o -4 2 1 15988.10 15968.49 194.79 o -3 2 1 5714.29 5629.25 73.40 o -2 2 1 26390.26 26575.14 300.87 o -1 2 1 13620.24 14073.36 181.91 o 0 2 1 10618.75 10588.78 153.54 o 1 2 1 13927.43 14289.05 166.31 o 2 2 1 25128.55 25476.25 301.02 o 3 2 1 5681.10 5585.16 73.12 o 4 2 1 16322.75 16212.09 194.37 o 5 2 1 2748.47 2691.91 44.72 o 6 2 1 5410.70 5412.45 79.76 o 7 2 1 784.26 800.04 26.37 o 8 2 1 2947.90 2934.78 115.83 o 9 2 1 731.16 714.68 60.51 o -9 3 1 318.97 369.95 87.63 o -8 3 1 672.83 674.72 32.68 o -7 3 1 763.57 867.73 45.31 o -6 3 1 1007.27 1016.80 43.72 o -5 3 1 1451.36 1456.01 30.57 o -4 3 1 847.28 855.45 20.11 o -3 3 1 8319.98 8431.60 117.76 o -2 3 1 1627.71 1681.18 46.51 o -1 3 1 8104.86 8492.47 111.49 o 0 3 1 66.66 105.08 6.49 o 1 3 1 8466.77 8725.73 106.76 o 2 3 1 1534.00 1665.47 25.11 o 3 3 1 8203.41 8250.54 105.48 o 4 3 1 967.38 997.40 31.58 o 5 3 1 1582.86 1507.42 29.98 o 6 3 1 952.27 924.81 32.10 o 7 3 1 735.58 793.25 31.59 o 8 3 1 715.39 866.81 136.14 o 9 3 1 317.15 294.84 43.53 o -9 4 1 350.87 343.57 33.94 o -8 4 1 345.15 356.90 25.86 o -7 4 1 559.53 589.64 29.29 o -6 4 1 631.03 571.85 22.51 o -5 4 1 1917.96 1869.84 35.79 o -4 4 1 3395.60 3301.79 51.08 o -3 4 1 434.42 437.15 20.14 o -2 4 1 4435.66 4414.30 77.35 o -1 4 1 1897.95 2069.68 31.59 o 0 4 1 8211.86 8200.09 113.02 o 1 4 1 1799.93 1947.44 43.38 o 2 4 1 4702.97 4724.77 59.68 o 3 4 1 390.25 389.09 11.40 o 4 4 1 3341.35 3296.62 51.52 o 5 4 1 1955.06 1932.00 36.42 o 6 4 1 636.13 628.54 22.84 o 7 4 1 590.45 598.52 28.83 o 8 4 1 343.53 302.42 29.19 o 9 4 1 354.34 348.06 46.54 o -8 5 1 375.04 387.15 27.62 o -7 5 1 3275.13 3238.72 76.74 o -6 5 1 948.22 945.77 32.11 o -5 5 1 6455.05 6328.29 100.35 o -4 5 1 2113.42 2027.00 42.00 o -3 5 1 9680.18 9359.66 134.94 o -2 5 1 13330.16 13504.08 204.99 o -1 5 1 9812.14 9791.33 122.65 o 0 5 1 8542.51 8042.90 104.06 o 1 5 1 9826.66 9661.75 135.50 o 2 5 1 13654.04 13766.36 169.22 o 3 5 1 9809.43 9568.83 112.82 o 4 5 1 2005.69 1982.14 33.48 o 5 5 1 6308.55 6132.90 89.04 o 6 5 1 1005.98 960.51 34.71 o 7 5 1 3306.83 3308.45 77.00 o 8 5 1 332.74 372.54 31.92 o -8 6 1 699.74 735.79 36.46 o -7 6 1 1752.72 1774.08 53.94 o -6 6 1 1213.84 1253.53 54.64 o -5 6 1 2387.36 2361.28 50.52 o -4 6 1 4779.76 4782.89 72.65 o -3 6 1 1489.80 1432.03 30.13 o -2 6 1 6661.73 6600.00 90.87 o -1 6 1 776.94 775.38 18.26 o 0 6 1 5896.14 5609.73 78.36 o 1 6 1 727.86 713.73 19.51 o 2 6 1 6849.10 6724.31 92.30 o 3 6 1 1433.21 1404.90 29.98 o 4 6 1 4681.05 4730.44 71.72 o 5 6 1 2357.72 2272.88 43.89 o 6 6 1 1147.74 1225.40 41.26 o 7 6 1 1830.42 1791.12 54.01 o 8 6 1 711.18 781.01 44.47 o -8 7 1 167.61 132.96 21.81 o -7 7 1 55.36 45.64 19.81 o -6 7 1 225.86 210.55 18.68 o -5 7 1 132.22 131.81 14.77 o -4 7 1 588.56 586.99 20.28 o -3 7 1 685.50 644.18 20.15 o -2 7 1 1226.75 1201.30 27.16 o -1 7 1 589.19 623.14 17.18 o 0 7 1 879.35 837.75 21.09 o 1 7 1 589.57 595.47 18.67 o 2 7 1 1193.63 1236.25 28.43 o 3 7 1 698.68 717.17 30.74 o 4 7 1 570.48 594.48 22.27 o 5 7 1 159.16 151.30 20.41 o 6 7 1 221.01 252.10 32.05 o 7 7 1 65.52 89.59 15.99 o 8 7 1 169.87 183.34 26.67 o -7 8 1 57.98 37.18 14.84 o -6 8 1 1368.31 1335.56 52.52 o -5 8 1 425.97 450.45 25.91 o -4 8 1 2452.33 2486.68 54.19 o -3 8 1 2690.60 2656.53 59.57 o -2 8 1 2120.05 2088.70 70.44 o -1 8 1 5402.22 5373.74 101.66 o 0 8 1 1375.91 1369.93 35.29 o 1 8 1 5390.47 5285.92 80.25 o 2 8 1 1978.00 2003.98 40.53 o 3 8 1 2781.15 2762.91 52.64 o 4 8 1 2645.87 2694.15 56.00 o 5 8 1 432.17 454.48 31.12 o 6 8 1 1392.80 1380.16 53.40 o 7 8 1 60.57 57.71 16.50 o -7 9 1 677.52 657.09 52.63 o -6 9 1 1552.04 1582.99 75.32 o -5 9 1 1763.09 1758.96 60.42 o -4 9 1 1875.87 1814.68 51.86 o -3 9 1 2474.97 2507.90 62.86 o -2 9 1 555.32 579.94 40.95 o -1 9 1 4574.65 4410.91 91.24 o 0 9 1 540.04 569.62 28.37 o 1 9 1 4453.66 4415.66 79.76 o 2 9 1 577.24 625.33 25.32 o 3 9 1 2491.28 2540.74 76.61 o 4 9 1 1820.50 1847.35 52.24 o 5 9 1 1794.21 1753.62 73.48 o 6 9 1 1554.95 1617.77 73.16 o 7 9 1 629.54 647.97 42.26 o -6 10 1 381.05 366.00 41.94 o -5 10 1 18.18 17.68 12.93 o -4 10 1 580.86 612.68 38.47 o -3 10 1 484.45 426.54 27.67 o -2 10 1 929.23 891.00 35.94 o -1 10 1 1129.30 1077.05 43.30 o 0 10 1 199.25 209.49 20.14 o 1 10 1 1187.90 1258.39 42.08 o 2 10 1 856.99 829.30 34.22 o 3 10 1 466.38 493.71 64.22 o 4 10 1 577.96 638.64 37.43 o 5 10 1 24.49 15.38 12.14 o 6 10 1 397.26 419.26 34.86 o -6 11 1 12.59 27.39 17.84 o -5 11 1 307.00 359.69 32.53 o -4 11 1 220.41 223.30 40.67 o -3 11 1 231.46 231.79 22.38 o -2 11 1 664.30 676.16 34.45 o -1 11 1 158.22 171.97 19.41 o 0 11 1 2201.49 2078.17 59.24 o 1 11 1 166.48 167.35 19.37 o 2 11 1 657.24 694.68 36.93 o 3 11 1 200.02 189.23 30.55 o 4 11 1 200.02 185.70 31.12 o 5 11 1 283.33 339.43 41.38 o 6 11 1 9.88 19.09 17.94 o -5 12 1 714.81 827.09 62.00 o -4 12 1 998.95 1241.70 55.58 o -3 12 1 117.64 138.46 22.61 o -2 12 1 1799.06 1787.65 57.10 o -1 12 1 9.18 18.75 11.03 o 0 12 1 2857.25 2954.37 76.68 o 1 12 1 7.26 15.02 10.90 o 2 12 1 1911.30 1884.69 93.78 o 3 12 1 130.95 132.82 21.85 o 4 12 1 1006.70 1062.96 64.40 o 5 12 1 740.76 793.83 60.08 o -3 13 1 234.73 236.12 37.40 o -2 13 1 1089.90 1156.62 46.22 o -1 13 1 197.49 199.09 22.75 o 0 13 1 1734.97 1710.71 56.60 o 1 13 1 172.33 147.66 19.83 o 2 13 1 1089.55 1176.71 53.57 o 3 13 1 245.76 242.67 29.28 o -1 14 1 297.91 307.34 28.53 o 0 14 1 46.23 10.14 12.83 o 1 14 1 285.58 233.67 28.93 o 0 0 2 3357.16 3991.94 70.49 o 1 0 2 7724.93 7370.77 108.74 o 2 0 2 1640.33 1644.48 27.33 o 3 0 2 6819.54 6386.67 81.47 o 4 0 2 2112.01 2115.12 40.75 o 5 0 2 12945.57 13053.09 163.04 o 6 0 2 3365.00 3374.91 61.71 o 7 0 2 7071.67 7192.76 131.80 o 8 0 2 1044.70 1091.23 39.75 o 9 0 2 3191.72 3499.46 136.26 o -9 1 2 5.59 10.54 17.18 o -8 1 2 346.73 401.55 35.07 o -7 1 2 180.48 185.45 18.37 o -6 1 2 1571.55 1605.40 44.16 o -5 1 2 60.99 74.79 6.66 o -4 1 2 3691.16 3776.08 53.71 o -3 1 2 3405.88 3623.37 46.28 o -2 1 2 27993.19 29584.08 477.71 o -1 1 2 7211.90 7653.27 101.54 o 0 1 2 34420.27 35335.64 402.46 o 1 1 2 7306.57 7688.50 102.63 o 2 1 2 28446.01 28977.24 370.38 o 3 1 2 3518.35 3710.45 56.29 o 4 1 2 3498.04 3431.70 57.74 o 5 1 2 43.90 57.47 7.83 o 6 1 2 1632.60 1585.91 32.91 o 7 1 2 170.44 174.77 16.96 o 8 1 2 321.76 359.50 59.60 o 9 1 2 10.70 28.10 19.70 o -9 2 2 68.55 62.31 18.72 o -8 2 2 191.54 186.89 19.21 o -7 2 2 74.57 94.97 13.76 o -6 2 2 557.97 575.48 25.09 o -5 2 2 128.41 144.50 8.19 o -4 2 2 68.26 86.12 7.25 o -3 2 2 1886.27 1975.90 30.98 o -2 2 2 3572.54 3818.28 73.11 o -1 2 2 4830.04 5191.98 75.34 o 0 2 2 13742.19 14729.37 187.53 o 1 2 2 5419.95 5801.17 64.95 o 2 2 2 3833.97 3949.69 52.70 o 3 2 2 1769.61 1849.39 30.58 o 4 2 2 65.46 79.45 10.72 o 5 2 2 152.39 150.48 11.00 o 6 2 2 497.32 525.99 18.16 o 7 2 2 75.69 107.07 11.59 o 8 2 2 191.95 196.26 49.91 o 9 2 2 63.75 64.35 24.29 o -9 3 2 489.66 478.31 38.87 o -8 3 2 3309.43 3572.53 83.99 o -7 3 2 1418.71 1423.74 44.88 o -6 3 2 8211.74 8032.64 125.75 o -5 3 2 2490.84 2428.62 48.48 o -4 3 2 15177.02 14770.16 182.99 o -3 3 2 444.32 408.08 14.27 o -2 3 2 8522.41 8272.25 125.00 o -1 3 2 257.70 315.63 8.56 o 0 3 2 24515.90 24455.97 310.25 o 1 3 2 273.41 334.98 9.85 o 2 3 2 8267.79 8001.60 94.11 o 3 3 2 467.39 454.63 18.30 o 4 3 2 15306.29 15117.91 183.19 o 5 3 2 2392.40 2355.88 46.96 o 6 3 2 8187.65 8244.43 124.73 o 7 3 2 1472.12 1495.63 38.58 o 8 3 2 3356.98 3576.19 131.78 o 9 3 2 483.96 468.14 52.18 o -9 4 2 772.45 755.53 47.64 o -8 4 2 69.96 54.36 13.24 o -7 4 2 1373.28 1419.19 45.11 o -6 4 2 101.70 110.65 12.10 o -5 4 2 6510.31 6149.91 98.83 o -4 4 2 575.48 569.82 18.93 o -3 4 2 15556.30 15099.19 205.94 o -2 4 2 2272.16 2201.45 39.63 o -1 4 2 23382.65 23355.41 251.26 o 0 4 2 16779.05 17238.50 225.38 o 1 4 2 23264.68 22628.17 297.61 o 2 4 2 2356.03 2362.24 34.98 o 3 4 2 15749.29 15543.24 172.56 o 4 4 2 490.16 483.55 13.38 o 5 4 2 6453.52 6250.74 98.36 o 6 4 2 111.95 112.24 12.04 o 7 4 2 1364.92 1381.86 43.26 o 8 4 2 69.81 73.62 24.19 o 9 4 2 774.18 872.25 66.73 o -8 5 2 166.01 179.78 21.20 o -7 5 2 698.71 728.96 28.69 o -6 5 2 613.14 625.52 24.60 o -5 5 2 631.70 638.00 23.11 o -4 5 2 1405.34 1430.73 33.66 o -3 5 2 265.83 248.44 13.02 o -2 5 2 231.76 247.40 14.20 o -1 5 2 708.64 723.02 17.34 o 0 5 2 265.28 297.50 15.93 o 1 5 2 727.37 665.39 20.22 o 2 5 2 190.46 225.55 12.75 o 3 5 2 258.77 271.55 11.25 o 4 5 2 1327.11 1292.66 28.63 o 5 5 2 623.26 659.02 27.45 o 6 5 2 644.47 621.19 24.23 o 7 5 2 734.61 791.42 34.05 o 8 5 2 159.36 202.40 25.62 o -8 6 2 299.30 253.05 27.09 o -7 6 2 2285.15 2370.49 64.52 o -6 6 2 1219.85 1188.75 35.92 o -5 6 2 2621.36 2574.08 53.94 o -4 6 2 851.44 855.68 26.15 o -3 6 2 3653.45 3479.03 72.80 o -2 6 2 950.95 936.86 22.23 o -1 6 2 3963.78 4010.34 59.94 o 0 6 2 1705.29 1809.95 38.72 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