#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203619.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_2203619_Fobs loop_ _publ_author_name 'Friedrich, Holger B.' 'Onani, Martin O.' 'Rademeyer, Melanie' _publ_section_title ; Bromopropyldicarbonyl(\h^5^-pentamethylcyclopentadienyl)iron(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m551 _journal_page_last m553 _journal_volume 60 _journal_year 2004 _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 107.120 _cell_angle_gamma 90.000 _cell_length_a 11.3710 _cell_length_b 12.3690 _cell_length_c 11.6100 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.6731 _[local]_cod_data_source_file lh6195Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' holger1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.95 _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 3 0 0 13144.56 11862.35 724.79 o 4 0 0 21520.76 21465.97 1340.07 o 5 0 0 3946.01 3549.50 39.73 o 6 0 0 577.37 508.73 46.72 o 7 0 0 61.76 97.78 12.01 o 8 0 0 3459.06 3447.12 60.49 o 9 0 0 11811.78 12761.67 94.35 o 10 0 0 6.75 24.31 21.54 o 11 0 0 862.81 909.52 56.24 o 12 0 0 1011.81 1094.56 58.86 o 13 0 0 3473.63 4101.44 213.92 o 14 0 0 42.86 47.88 25.45 o 3 1 0 26473.07 22962.81 1831.07 o 4 1 0 51.92 36.45 9.87 o 5 1 0 1643.11 1518.47 44.57 o 6 1 0 7320.57 7235.68 182.61 o 7 1 0 448.97 524.17 22.79 o 8 1 0 17.30 39.49 20.09 o 9 1 0 122.71 186.27 26.15 o 10 1 0 727.92 666.90 69.55 o 11 1 0 254.02 232.73 29.25 o 12 1 0 243.66 237.83 35.53 o 13 1 0 8.13 24.95 15.55 o 14 1 0 126.41 95.16 32.77 o 15 1 0 335.18 399.52 59.59 o 2 2 0 2081.89 2254.98 55.41 o 3 2 0 83.58 130.64 11.17 o 4 2 0 19444.18 21563.70 2517.16 o 5 2 0 155.78 96.01 12.76 o 6 2 0 4437.48 4215.79 94.58 o 7 2 0 1047.42 1022.19 34.92 o 8 2 0 924.68 881.66 30.83 o 9 2 0 4284.25 4457.46 119.88 o 10 2 0 61.54 56.95 22.10 o 11 2 0 637.16 648.30 57.23 o 12 2 0 4.29 18.85 13.66 o 13 2 0 1389.68 1585.81 58.16 o 14 2 0 4.97 42.45 27.88 o 15 2 0 394.86 405.89 54.73 o 1 3 0 16040.35 17076.28 246.23 o 2 3 0 1167.70 1145.76 22.13 o 3 3 0 32519.64 34779.57 517.09 o 4 3 0 1792.15 2012.13 79.84 o 5 3 0 7039.10 7726.09 819.02 o 6 3 0 16397.82 16613.23 1008.11 o 7 3 0 4346.57 3819.31 84.83 o 8 3 0 417.89 396.64 25.27 o 9 3 0 1621.98 1425.35 35.94 o 10 3 0 2058.95 2114.12 101.60 o 11 3 0 260.07 221.07 23.58 o 12 3 0 807.84 839.31 46.98 o 13 3 0 23.51 21.98 22.38 o 14 3 0 1079.60 1251.51 71.79 o 15 3 0 935.74 1254.08 149.75 o 0 4 0 6207.46 6808.56 107.47 o 1 4 0 548.34 566.12 10.84 o 2 4 0 4108.64 4538.24 76.84 o 3 4 0 17595.34 18812.74 527.49 o 4 4 0 1692.81 1912.35 34.88 o 5 4 0 58.56 61.16 11.80 o 6 4 0 5973.88 6503.59 220.48 o 7 4 0 2479.65 2289.43 52.20 o 8 4 0 157.76 136.87 15.33 o 9 4 0 90.82 79.80 17.04 o 10 4 0 1993.90 1982.56 100.41 o 11 4 0 192.16 180.89 32.04 o 12 4 0 2168.57 2222.76 322.41 o 13 4 0 103.40 92.43 41.04 o 14 4 0 2.70 29.29 24.66 o 15 4 0 244.74 305.67 64.32 o 1 5 0 2593.53 2887.50 73.42 o 2 5 0 1745.61 1823.13 41.38 o 3 5 0 4519.10 4998.94 73.38 o 4 5 0 1656.97 1360.26 97.93 o 5 5 0 12503.11 13324.04 264.61 o 6 5 0 525.75 523.75 17.97 o 7 5 0 1324.13 1321.45 52.03 o 8 5 0 45.49 51.42 14.50 o 9 5 0 1266.85 1184.73 38.95 o 10 5 0 1763.66 1641.27 55.21 o 11 5 0 33.29 26.37 19.29 o 12 5 0 18.51 58.36 35.10 o 13 5 0 129.79 78.92 35.01 o 14 5 0 342.99 425.85 54.31 o 15 5 0 80.73 71.31 49.92 o 0 6 0 5491.97 6971.33 196.53 o 1 6 0 6819.60 7576.06 149.50 o 2 6 0 5.90 4.77 4.41 o 3 6 0 13161.07 13911.96 150.54 o 4 6 0 365.37 399.95 25.81 o 5 6 0 184.35 183.87 15.82 o 6 6 0 3846.91 3953.92 94.84 o 7 6 0 1748.08 1800.58 38.67 o 8 6 0 3491.49 3566.68 58.89 o 9 6 0 95.06 131.87 27.47 o 10 6 0 2868.54 2754.31 120.71 o 11 6 0 869.16 824.27 52.45 o 12 6 0 2011.57 2141.66 72.19 o 13 6 0 349.25 311.51 42.89 o 14 6 0 35.87 67.58 39.44 o 1 7 0 4299.68 4863.84 70.31 o 2 7 0 588.04 566.00 18.89 o 3 7 0 583.54 662.18 25.81 o 4 7 0 505.38 454.50 18.31 o 5 7 0 1859.76 1841.35 55.36 o 6 7 0 392.71 387.99 20.67 o 7 7 0 530.91 538.05 24.87 o 8 7 0 771.79 733.31 50.03 o 9 7 0 697.99 675.25 58.31 o 10 7 0 9.31 31.17 23.42 o 11 7 0 793.27 669.48 68.76 o 12 7 0 10.61 16.35 27.34 o 13 7 0 87.77 61.09 30.87 o 14 7 0 7.58 25.81 26.04 o 0 8 0 33.41 33.25 18.28 o 1 8 0 6799.40 7760.41 121.35 o 2 8 0 192.68 171.26 17.17 o 3 8 0 6607.58 7275.72 93.54 o 4 8 0 2745.77 2873.29 59.76 o 5 8 0 115.90 78.88 14.61 o 6 8 0 264.22 271.05 19.77 o 7 8 0 940.13 954.71 46.23 o 8 8 0 1559.46 1649.11 115.76 o 9 8 0 17.99 19.86 23.05 o 10 8 0 1286.43 1445.71 66.31 o 11 8 0 417.49 306.50 56.03 o 12 8 0 1068.90 1124.91 62.77 o 13 8 0 101.56 62.28 26.57 o 1 9 0 468.65 526.40 20.06 o 2 9 0 5473.46 5727.88 113.90 o 3 9 0 374.44 460.15 23.24 o 4 9 0 36.94 25.27 11.15 o 5 9 0 155.43 129.81 17.65 o 6 9 0 1198.16 1258.76 29.59 o 7 9 0 5305.84 5327.25 156.88 o 8 9 0 1171.21 1223.93 66.15 o 9 9 0 2.68 19.69 20.74 o 10 9 0 357.85 441.89 51.80 o 11 9 0 1053.61 1131.28 66.40 o 12 9 0 7.86 19.51 22.24 o 13 9 0 29.45 28.44 28.97 o 0 10 0 288.63 290.97 46.86 o 1 10 0 922.04 987.26 29.25 o 2 10 0 1.92 22.10 10.45 o 3 10 0 1802.71 1861.99 44.19 o 4 10 0 61.90 69.90 20.56 o 5 10 0 104.93 108.59 17.70 o 6 10 0 90.81 85.45 16.14 o 7 10 0 1017.99 1025.84 38.14 o 8 10 0 83.76 54.27 21.71 o 9 10 0 63.18 27.50 24.96 o 10 10 0 1.87 23.38 25.92 o 11 10 0 139.74 109.32 49.93 o 12 10 0 396.25 482.31 69.16 o 1 11 0 92.10 72.71 13.99 o 2 11 0 7363.08 8188.29 239.10 o 3 11 0 1277.82 1392.34 39.40 o 4 11 0 565.97 626.04 31.91 o 5 11 0 47.35 54.41 20.75 o 6 11 0 2243.48 2492.64 49.25 o 7 11 0 3065.78 3295.89 63.53 o 8 11 0 181.48 167.93 32.87 o 9 11 0 75.39 48.21 32.00 o 10 11 0 567.31 515.86 69.10 o 11 11 0 1584.11 1773.30 121.78 o 12 11 0 43.59 27.07 32.08 o 0 12 0 396.30 417.58 40.24 o 1 12 0 9.90 18.12 15.69 o 2 12 0 39.80 41.82 20.92 o 3 12 0 12.87 9.89 13.64 o 4 12 0 412.84 426.08 32.59 o 5 12 0 375.95 385.46 30.25 o 6 12 0 17.92 23.91 17.60 o 7 12 0 5.03 6.16 15.39 o 8 12 0 418.94 415.84 52.62 o 9 12 0 326.31 346.12 52.21 o 10 12 0 54.12 51.85 34.64 o 11 12 0 158.57 147.16 42.41 o 1 13 0 19.69 24.33 16.08 o 2 13 0 3441.91 3682.20 145.27 o 3 13 0 212.87 196.71 32.21 o 4 13 0 306.17 312.59 41.78 o 5 13 0 420.74 446.63 34.58 o 6 13 0 2270.86 2508.35 51.80 o 7 13 0 838.89 821.66 42.18 o 8 13 0 312.35 326.46 44.24 o 9 13 0 104.17 66.78 36.24 o 10 13 0 36.24 36.15 33.44 o 0 14 0 1468.68 1491.02 61.33 o 1 14 0 600.74 613.64 33.54 o 2 14 0 171.87 155.12 32.03 o 3 14 0 688.41 736.83 46.05 o 4 14 0 1204.86 1219.41 47.69 o 5 14 0 1293.46 1373.92 63.28 o 6 14 0 60.65 21.86 22.68 o 7 14 0 218.18 191.85 28.00 o 8 14 0 533.34 518.86 53.79 o 9 14 0 1244.03 1507.94 226.15 o 10 14 0 116.02 74.36 62.14 o 1 15 0 1309.93 1517.47 61.21 o 2 15 0 371.36 383.68 36.46 o 3 15 0 111.28 130.61 36.21 o 4 15 0 292.87 263.05 34.85 o 5 15 0 358.00 394.90 51.80 o 6 15 0 7.72 12.35 20.32 o 7 15 0 2.20 12.79 18.25 o 8 15 0 708.65 889.31 89.64 o 0 16 0 381.82 383.02 63.16 o 1 16 0 741.77 828.98 57.29 o 2 16 0 83.43 112.56 31.84 o 3 16 0 313.02 292.27 41.34 o 4 16 0 72.88 54.45 25.31 o 5 16 0 428.74 427.73 54.01 o 6 16 0 107.37 56.70 33.00 o 7 16 0 114.35 93.14 31.83 o 1 17 0 1129.77 1230.45 65.76 o 2 17 0 46.34 55.30 28.81 o 3 17 0 607.99 682.93 76.40 o 4 17 0 540.74 675.49 57.50 o 5 17 0 701.88 837.73 66.60 o 0 18 0 529.37 562.31 75.38 o 1 18 0 114.01 65.09 34.21 o -16 1 1 102.63 96.34 43.54 o -15 1 1 1515.04 1923.48 83.56 o -14 1 1 20.63 24.54 23.02 o -13 1 1 1931.83 2193.79 50.79 o -12 1 1 1010.66 1155.16 49.88 o -11 1 1 3449.85 3906.72 83.49 o -10 1 1 690.49 693.46 40.88 o -9 1 1 569.36 585.70 42.93 o -8 1 1 8607.83 8524.95 134.50 o -7 1 1 3224.37 2866.48 108.79 o -6 1 1 11586.37 12433.66 261.80 o -5 1 1 1512.57 1050.80 240.04 o -4 1 1 515.19 292.17 46.20 o -3 1 1 92.98 123.25 12.12 o 2 1 1 5105.94 4469.72 452.29 o 3 1 1 3511.24 3242.47 147.92 o 4 1 1 3643.43 3924.27 203.92 o 5 1 1 4341.29 4252.79 27.95 o 6 1 1 1353.86 1271.81 42.14 o 7 1 1 16501.94 16084.70 575.11 o 8 1 1 12.89 29.53 16.07 o 9 1 1 102.83 111.79 24.82 o 10 1 1 246.48 269.63 29.71 o 11 1 1 5066.12 5788.95 134.03 o 12 1 1 1153.91 1317.67 44.69 o 13 1 1 115.58 107.71 26.63 o 14 1 1 285.97 344.85 52.52 o 15 1 1 1501.86 2113.76 124.28 o -16 2 1 510.06 685.86 76.19 o -15 2 1 153.17 149.89 43.94 o -14 2 1 231.85 225.33 38.85 o -13 2 1 3.01 14.02 22.48 o -12 2 1 2178.64 2377.15 84.54 o -11 2 1 1980.56 2001.91 90.81 o -10 2 1 9.68 21.21 13.43 o -9 2 1 96.07 97.09 21.12 o -8 2 1 3535.39 3286.91 118.68 o -7 2 1 1351.14 1081.81 71.23 o -6 2 1 413.68 311.70 14.85 o -5 2 1 1536.26 1574.32 92.34 o -4 2 1 169.26 229.00 14.35 o -3 2 1 3430.97 3369.10 48.59 o -2 2 1 8023.49 7998.07 179.20 o -1 2 1 10.15 21.39 11.21 o 2 2 1 48.04 56.79 8.74 o 3 2 1 1745.66 1775.84 121.22 o 4 2 1 182.49 244.44 15.38 o 5 2 1 3050.06 2748.39 149.59 o 6 2 1 1558.19 1485.79 27.87 o 7 2 1 1103.07 1204.14 24.28 o 8 2 1 1129.32 969.13 46.02 o 9 2 1 760.72 746.65 37.58 o 10 2 1 2843.71 2870.58 93.09 o 11 2 1 226.08 212.96 27.97 o 12 2 1 1120.44 1190.38 64.06 o 13 2 1 663.92 728.50 64.06 o 14 2 1 118.56 101.97 42.33 o 15 2 1 121.27 95.76 45.84 o -15 3 1 701.82 678.21 67.23 o -14 3 1 68.36 52.48 33.49 o -13 3 1 150.25 169.13 34.79 o -12 3 1 752.13 890.54 59.69 o -11 3 1 1560.29 1538.02 116.30 o -10 3 1 69.67 42.78 15.59 o -9 3 1 19.72 20.07 11.05 o -8 3 1 2297.65 2040.66 76.97 o -7 3 1 2544.28 2628.78 36.21 o -6 3 1 3380.41 2982.35 81.46 o -5 3 1 2972.50 3165.91 62.98 o -4 3 1 4839.96 4670.71 170.44 o -3 3 1 275.75 314.14 16.99 o -2 3 1 9015.24 9236.66 159.90 o -1 3 1 582.45 675.61 16.89 o 0 3 1 9.45 17.74 5.79 o 1 3 1 5504.60 5835.92 120.62 o 2 3 1 1713.98 1600.80 23.68 o 3 3 1 4794.93 4612.39 128.27 o 4 3 1 2780.00 2763.66 31.75 o 5 3 1 5674.43 5545.66 235.55 o 6 3 1 12.26 18.28 11.77 o 7 3 1 5116.58 5311.55 101.05 o 8 3 1 7.53 11.95 8.18 o 9 3 1 51.22 26.34 13.17 o 10 3 1 230.64 235.17 32.20 o 11 3 1 2036.92 2010.94 149.75 o 12 3 1 19.07 49.41 28.14 o 13 3 1 95.88 84.58 35.98 o 14 3 1 432.93 423.92 57.61 o 15 3 1 406.70 466.82 64.24 o -15 4 1 594.48 773.81 61.32 o -14 4 1 144.92 129.65 34.00 o -13 4 1 28.02 30.24 17.53 o -12 4 1 4400.50 4684.48 133.84 o -11 4 1 2978.10 2875.59 90.49 o -10 4 1 8.73 25.09 16.99 o -9 4 1 473.80 397.44 23.47 o -8 4 1 5674.99 5590.42 240.82 o -7 4 1 4039.97 3814.55 105.78 o -6 4 1 105.47 126.75 13.30 o -5 4 1 679.24 738.55 29.85 o -4 4 1 721.19 750.52 15.72 o -3 4 1 18359.13 19156.50 315.18 o -2 4 1 3071.17 3210.88 45.18 o -1 4 1 428.78 439.57 11.02 o 0 4 1 3520.50 3868.85 112.06 o 1 4 1 12383.11 12974.66 314.14 o 2 4 1 9696.24 8976.84 359.82 o 3 4 1 1984.98 1903.61 38.43 o 4 4 1 938.70 935.10 15.98 o 5 4 1 3265.11 3068.84 47.31 o 6 4 1 5348.97 5179.67 338.72 o 7 4 1 1013.15 1002.28 36.14 o 8 4 1 1107.07 1050.38 56.57 o 9 4 1 1893.66 1583.29 48.32 o 10 4 1 4564.94 4307.87 253.04 o 11 4 1 959.11 886.90 100.85 o 12 4 1 1709.97 1642.14 118.68 o 13 4 1 1134.61 1114.01 83.02 o 14 4 1 726.45 1037.59 94.74 o 15 4 1 240.03 214.98 50.90 o -15 5 1 5.15 35.31 22.16 o -14 5 1 875.79 1059.54 62.13 o -13 5 1 408.67 383.18 45.65 o -12 5 1 371.03 378.50 50.13 o -11 5 1 380.32 336.92 34.17 o -10 5 1 754.20 696.18 42.24 o -9 5 1 2731.13 2593.31 105.13 o -8 5 1 186.49 165.44 19.60 o -7 5 1 413.04 434.78 19.27 o -6 5 1 540.83 617.84 31.23 o -5 5 1 14978.39 15702.21 427.72 o -4 5 1 921.52 919.88 17.09 o -3 5 1 257.74 265.61 12.61 o -2 5 1 16.97 29.50 8.15 o -1 5 1 5273.37 5544.98 87.32 o 0 5 1 2139.91 2359.75 69.32 o 1 5 1 1241.01 1161.70 25.59 o 2 5 1 54.77 49.69 5.46 o 3 5 1 493.35 383.08 26.95 o 4 5 1 13931.37 13359.54 462.30 o 5 5 1 1701.77 1661.28 54.90 o 6 5 1 1978.47 2074.26 70.62 o 7 5 1 20.41 16.78 8.66 o 8 5 1 2751.49 2687.34 161.59 o 9 5 1 22.86 10.30 9.77 o 10 5 1 1047.82 926.86 68.00 o 11 5 1 145.93 110.12 33.75 o 12 5 1 1024.02 1128.61 83.78 o 13 5 1 243.04 240.70 52.65 o 14 5 1 325.74 361.90 53.17 o -14 6 1 0.09 37.30 23.20 o -13 6 1 0.02 18.20 21.96 o -12 6 1 1853.95 1734.19 81.39 o -11 6 1 778.52 625.31 44.04 o -10 6 1 255.91 205.13 31.51 o -9 6 1 11.15 17.01 18.48 o -8 6 1 1063.12 1195.59 39.39 o -7 6 1 3082.23 3175.26 122.04 o -6 6 1 902.10 1048.82 45.43 o -5 6 1 0.55 14.63 7.40 o -4 6 1 282.15 268.61 14.77 o -3 6 1 5975.60 6060.88 45.10 o -2 6 1 79.97 106.72 10.70 o -1 6 1 693.72 740.25 18.60 o 0 6 1 61.79 92.32 9.21 o 1 6 1 1088.43 1024.09 26.82 o 2 6 1 5889.55 4807.80 556.00 o 3 6 1 524.81 497.95 26.16 o 4 6 1 435.63 283.01 63.38 o 5 6 1 7.30 6.75 3.65 o 6 6 1 4382.01 4792.00 212.32 o 7 6 1 9.99 18.01 14.20 o 8 6 1 367.27 396.47 26.01 o 9 6 1 60.44 25.98 15.71 o 10 6 1 1803.22 1683.04 122.89 o 11 6 1 642.51 608.44 51.47 o 12 6 1 689.23 776.54 70.43 o 13 6 1 213.37 227.17 61.56 o 14 6 1 546.95 604.97 68.76 o -14 7 1 1467.46 1893.76 97.84 o -13 7 1 733.02 928.92 80.43 o -12 7 1 23.14 23.02 25.43 o -11 7 1 92.13 37.11 26.12 o -10 7 1 2987.36 3140.36 144.09 o -9 7 1 6671.10 7072.04 218.93 o -8 7 1 81.23 78.13 19.48 o -7 7 1 58.71 33.24 16.06 o -6 7 1 2556.95 2668.24 77.39 o -5 7 1 12757.99 13498.97 199.53 o -4 7 1 459.34 479.04 20.73 o -3 7 1 1680.29 1882.33 32.27 o -2 7 1 1317.55 1259.07 52.82 o -1 7 1 10128.32 10535.30 191.11 o 0 7 1 4027.14 4405.87 79.04 o 1 7 1 841.99 794.55 19.64 o 2 7 1 414.31 353.54 18.99 o 3 7 1 6495.53 6736.65 168.20 o 4 7 1 10097.42 10360.38 157.34 o 5 7 1 154.20 145.24 15.21 o 6 7 1 2020.11 2074.07 67.54 o 7 7 1 1307.06 1137.22 44.74 o 8 7 1 7721.62 8383.83 329.64 o 9 7 1 11.61 18.91 19.86 o 10 7 1 2278.70 2428.41 135.99 o 11 7 1 207.79 106.09 39.75 o 12 7 1 1458.28 1426.60 64.27 o 13 7 1 410.28 363.11 49.55 o 14 7 1 141.53 129.37 78.44 o -14 8 1 74.20 51.93 38.10 o -13 8 1 544.70 614.65 59.11 o -12 8 1 10.82 21.24 24.74 o -11 8 1 10.48 11.48 17.57 o -10 8 1 1476.09 1500.33 70.93 o -9 8 1 601.41 582.16 32.93 o -8 8 1 527.01 474.54 28.92 o -7 8 1 121.55 122.43 19.05 o -6 8 1 4500.33 4690.04 122.34 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