#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202811.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_2202811_Fobs loop_ _publ_author_name 'Zeller, Matthias' 'Lazich, Evelyn' 'Hunter, Allen D.' _publ_section_title ; Dicarbonyl(\h^5^-cyclopentadienyl)iodoiron(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m914 _journal_page_last m915 _journal_volume 59 _journal_year 2003 _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 101.502 _cell_angle_gamma 90.000 _cell_length_a 13.1442 _cell_length_b 10.2568 _cell_length_c 12.8680 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file ob6294Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03mz28am1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 552.90 _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 4.38 23.46 1.79 o 2 0 0 38576.07 37677.93 562.99 o 3 0 0 31.04 66.16 8.62 o 4 0 0 255889.75 221417.77 3961.89 o 5 0 0 19.61 47.14 7.46 o 6 0 0 112118.66 109825.50 1604.34 o 7 0 0 20.97 18.34 6.74 o 8 0 0 720.04 708.41 33.43 o 9 0 0 155.64 179.22 30.82 o 10 0 0 67727.71 68699.58 1707.66 o 11 0 0 5.36 14.66 8.60 o 12 0 0 23773.71 24248.36 1147.82 o 13 0 0 255.11 242.74 32.30 o 14 0 0 7189.42 7133.59 246.25 o 15 0 0 36.04 180.31 40.37 o 16 0 0 29107.46 27978.29 936.56 o 17 0 0 102.57 137.25 24.22 o 1 1 0 23.58 47.73 2.59 o 2 1 0 338.22 418.96 21.81 o 3 1 0 143.33 196.53 8.06 o 4 1 0 15213.23 15346.46 168.49 o 5 1 0 41.97 65.47 6.28 o 6 1 0 7848.87 8021.53 101.51 o 7 1 0 172.01 161.13 10.21 o 8 1 0 24221.28 25448.87 284.57 o 9 1 0 27.38 42.57 5.59 o 10 1 0 556.64 561.44 27.28 o 11 1 0 198.24 204.96 16.47 o 12 1 0 10398.07 10266.56 310.76 o 13 1 0 24.34 34.81 11.91 o 14 1 0 5818.31 5804.79 133.31 o 15 1 0 109.19 140.06 21.31 o 16 1 0 1276.17 1178.72 80.57 o 17 1 0 93.40 125.45 16.81 o 0 2 0 235487.58 180411.47 4464.79 o 1 2 0 1309.34 1404.52 31.89 o 2 2 0 41819.72 44030.03 489.45 o 3 2 0 377.61 379.77 11.42 o 4 2 0 50344.76 51716.56 532.06 o 5 2 0 1256.43 1218.60 25.82 o 6 2 0 132702.28 129876.24 1337.08 o 7 2 0 1.06 6.71 3.68 o 8 2 0 283.06 322.74 16.03 o 9 2 0 880.57 837.72 26.26 o 10 2 0 68456.66 69367.70 802.91 o 11 2 0 191.86 204.38 16.84 o 12 2 0 17788.70 17563.42 286.59 o 13 2 0 72.91 68.04 15.81 o 14 2 0 6687.04 6605.16 177.55 o 15 2 0 357.76 375.03 35.84 o 16 2 0 21140.01 22058.06 700.18 o 1 3 0 1419.75 1475.24 25.88 o 2 3 0 40614.69 41653.52 458.01 o 3 3 0 4885.77 4997.40 65.75 o 4 3 0 1207.98 1166.32 24.77 o 5 3 0 13.51 21.61 3.87 o 6 3 0 12238.81 13088.76 155.53 o 7 3 0 1061.65 1036.54 26.82 o 8 3 0 4057.75 4136.98 67.07 o 9 3 0 2215.68 2223.58 54.16 o 10 3 0 3.10 16.12 10.64 o 11 3 0 5.30 23.34 7.58 o 12 3 0 3418.99 3343.14 92.74 o 13 3 0 2191.60 2150.15 88.75 o 14 3 0 1551.94 1489.09 74.36 o 15 3 0 35.97 92.64 16.61 o 16 3 0 790.66 856.73 59.47 o 0 4 0 43212.61 45629.66 668.50 o 1 4 0 13102.65 13284.40 150.83 o 2 4 0 5530.56 5720.56 75.22 o 3 4 0 91.59 102.91 7.63 o 4 4 0 17039.60 17091.69 193.42 o 5 4 0 11184.14 11325.78 137.61 o 6 4 0 24853.98 24950.07 276.98 o 7 4 0 1898.36 1865.15 39.07 o 8 4 0 0.27 57.94 14.14 o 9 4 0 7160.31 7071.25 128.56 o 10 4 0 15479.29 15540.81 252.79 o 11 4 0 2772.50 2703.27 80.67 o 12 4 0 6003.24 5894.25 134.53 o 13 4 0 184.46 173.92 16.16 o 14 4 0 1745.55 1761.37 82.32 o 15 4 0 1546.41 1538.35 79.39 o 16 4 0 7186.47 7308.45 260.31 o 1 5 0 4255.01 4436.06 64.47 o 2 5 0 648.25 692.16 21.66 o 3 5 0 18285.56 18995.52 213.78 o 4 5 0 1099.15 1105.57 26.98 o 5 5 0 169.15 192.23 11.55 o 6 5 0 477.50 495.15 18.90 o 7 5 0 10256.45 10213.20 220.07 o 8 5 0 1609.36 1503.78 42.22 o 9 5 0 3306.35 3183.15 84.41 o 10 5 0 76.80 135.60 30.21 o 11 5 0 100.15 126.96 16.11 o 12 5 0 915.24 880.79 45.54 o 13 5 0 3606.84 3475.79 101.37 o 14 5 0 46.88 74.73 11.84 o 15 5 0 338.57 323.85 34.47 o 0 6 0 290.74 361.01 41.32 o 1 6 0 24132.09 24930.64 276.31 o 2 6 0 3.60 19.60 6.51 o 3 6 0 900.40 881.82 25.10 o 4 6 0 131.93 183.64 19.66 o 5 6 0 13803.65 13895.86 218.08 o 6 6 0 28.89 105.93 32.91 o 7 6 0 8640.63 8426.40 134.44 o 8 6 0 0.40 28.95 8.93 o 9 6 0 4072.66 3989.80 100.02 o 10 6 0 66.43 136.95 31.38 o 11 6 0 13727.56 13849.26 243.96 o 12 6 0 2.52 70.00 22.93 o 13 6 0 0.76 -5.18 10.83 o 14 6 0 178.32 194.48 15.99 o 15 6 0 6778.24 6948.21 196.81 o 1 7 0 3290.03 3343.18 58.48 o 2 7 0 6.25 18.92 9.43 o 3 7 0 16293.92 16643.32 198.75 o 4 7 0 5.61 28.50 6.31 o 5 7 0 20.61 72.69 10.48 o 6 7 0 128.40 137.53 13.27 o 7 7 0 14311.73 14097.16 203.39 o 8 7 0 13.65 42.46 18.65 o 9 7 0 4351.23 4157.26 112.26 o 10 7 0 95.50 95.33 12.89 o 11 7 0 772.82 737.09 42.03 o 12 7 0 0.59 17.15 6.47 o 13 7 0 4752.25 4722.02 126.58 o 14 7 0 0.92 53.32 12.28 o 0 8 0 10068.34 10030.57 223.35 o 1 8 0 20881.08 21457.04 251.21 o 2 8 0 1215.46 1178.10 37.51 o 3 8 0 1334.89 1277.10 40.91 o 4 8 0 5881.65 5671.82 102.97 o 5 8 0 18492.09 18384.97 269.23 o 6 8 0 6249.21 6206.45 113.23 o 7 8 0 4583.22 4379.31 105.16 o 8 8 0 52.20 108.53 21.62 o 9 8 0 4471.15 4431.57 112.22 o 10 8 0 3526.41 3560.99 117.06 o 11 8 0 7400.63 7275.38 161.57 o 12 8 0 1822.35 1700.06 68.32 o 13 8 0 57.70 82.57 12.18 o 1 9 0 2181.42 2173.47 49.58 o 2 9 0 885.94 845.97 29.26 o 3 9 0 7076.78 7241.68 125.15 o 4 9 0 7.77 48.21 11.50 o 5 9 0 128.97 177.03 14.65 o 6 9 0 391.11 403.75 23.00 o 7 9 0 5137.65 5125.74 119.52 o 8 9 0 3.37 11.78 9.32 o 9 9 0 3829.47 3767.38 103.86 o 10 9 0 23.25 52.27 8.71 o 11 9 0 434.62 423.20 28.21 o 12 9 0 87.28 102.68 13.71 o 0 10 0 15175.57 15140.00 275.77 o 1 10 0 5073.48 4904.37 134.48 o 2 10 0 1302.05 1315.69 45.78 o 3 10 0 345.78 343.34 21.82 o 4 10 0 7546.46 7570.08 165.87 o 5 10 0 5486.40 5357.08 108.17 o 6 10 0 6374.07 6481.10 184.12 o 7 10 0 1400.40 1414.72 57.03 o 8 10 0 49.59 80.34 16.75 o 9 10 0 1128.55 1146.91 64.17 o 10 10 0 3256.36 3381.62 122.11 o 11 10 0 3024.46 3188.37 121.14 o 1 11 0 532.25 550.94 27.48 o 2 11 0 74.18 124.03 10.68 o 3 11 0 1611.53 1653.44 53.30 o 4 11 0 451.56 555.35 32.93 o 5 11 0 33.72 66.99 11.15 o 6 11 0 84.31 108.72 13.95 o 7 11 0 1201.47 1187.35 63.45 o 8 11 0 346.24 376.84 30.78 o 9 11 0 469.94 515.91 38.40 o 10 11 0 1110.80 1339.96 72.30 o 0 12 0 1427.05 1377.92 123.80 o 1 12 0 163.88 211.56 25.22 o 2 12 0 1080.20 1077.95 76.70 o 3 12 0 17.16 58.58 9.85 o 4 12 0 457.55 492.17 33.80 o 5 12 0 169.34 255.97 33.62 o 6 12 0 4592.57 4785.28 142.69 o 7 12 0 33.29 60.26 18.64 o 8 12 0 564.97 554.42 64.70 o 1 13 0 53.30 79.05 12.11 o 2 13 0 341.49 394.84 35.17 o 3 13 0 79.55 99.27 43.06 o 4 13 0 919.80 990.38 104.96 o 5 13 0 0.87 13.84 22.88 o -17 1 1 4.81 43.47 9.29 o -16 1 1 36.20 77.89 15.91 o -15 1 1 251.17 237.70 25.16 o -14 1 1 519.69 488.17 34.88 o -13 1 1 47.64 42.03 11.96 o -12 1 1 18.83 51.19 15.36 o -11 1 1 243.92 215.67 16.56 o -10 1 1 946.21 1070.15 30.50 o -9 1 1 75.78 88.66 7.70 o -8 1 1 1278.51 1359.87 32.01 o -7 1 1 156.68 179.52 10.08 o -6 1 1 474.41 505.13 16.12 o -5 1 1 2.57 19.00 2.81 o -4 1 1 3122.09 3088.95 50.86 o -3 1 1 2770.38 2928.62 50.81 o -2 1 1 345.20 361.76 8.95 o -1 1 1 3.92 115.81 6.72 o 0 1 1 70.11 114.10 7.77 o 1 1 1 418.91 488.20 11.53 o 2 1 1 62.43 91.65 6.66 o 3 1 1 1671.36 1655.06 26.90 o 4 1 1 952.40 888.68 20.03 o 5 1 1 696.58 710.99 19.35 o 6 1 1 1643.41 1623.50 33.32 o 7 1 1 2770.73 2790.29 50.24 o 8 1 1 56.12 104.02 9.69 o 9 1 1 1096.15 1046.52 41.38 o 10 1 1 197.99 242.23 15.45 o 11 1 1 883.09 948.71 36.39 o 12 1 1 875.58 889.43 36.57 o 13 1 1 438.51 437.31 30.83 o 14 1 1 59.87 108.54 24.95 o 15 1 1 96.71 115.52 17.60 o 16 1 1 379.74 399.01 45.55 o -17 2 1 921.88 830.59 59.00 o -16 2 1 5494.63 5608.05 169.69 o -15 2 1 88.19 101.46 18.83 o -14 2 1 0.79 44.00 13.14 o -13 2 1 480.32 474.23 32.56 o -12 2 1 11726.86 11874.11 201.01 o -11 2 1 3785.33 3701.08 86.33 o -10 2 1 12105.42 12184.72 176.66 o -9 2 1 89.57 113.12 7.92 o -8 2 1 4422.73 4488.34 68.84 o -7 2 1 5473.51 5471.59 98.73 o -6 2 1 43153.13 43947.93 460.56 o -5 2 1 1707.38 1669.81 30.46 o -4 2 1 4616.63 4774.47 67.80 o -3 2 1 628.83 664.36 15.56 o -2 2 1 58573.53 60131.71 971.48 o -1 2 1 6454.97 6873.66 79.01 o 0 2 1 56333.58 58575.87 787.13 o 1 2 1 1170.37 1239.05 20.82 o 2 2 1 1027.25 1088.49 25.42 o 3 2 1 3837.36 3980.19 52.94 o 4 2 1 28796.06 29749.21 329.38 o 5 2 1 2488.12 2503.70 42.18 o 6 2 1 26152.24 27012.10 272.17 o 7 2 1 758.70 787.11 23.91 o 8 2 1 2798.96 2682.84 51.28 o 9 2 1 1268.63 1163.50 32.76 o 10 2 1 21955.21 22589.60 354.33 o 11 2 1 71.49 92.62 13.15 o 12 2 1 1033.31 992.44 39.12 o 13 2 1 37.41 43.03 14.12 o 14 2 1 5506.57 5426.79 172.89 o 15 2 1 799.12 781.01 55.32 o 16 2 1 4859.12 5001.85 198.19 o -16 3 1 232.31 240.56 26.80 o -15 3 1 373.04 381.06 36.35 o -14 3 1 2145.02 2037.57 89.03 o -13 3 1 668.21 649.90 46.56 o -12 3 1 18.57 58.95 10.25 o -11 3 1 708.70 646.64 30.15 o -10 3 1 2756.11 2806.50 64.96 o -9 3 1 2632.11 2574.40 59.13 o -8 3 1 1598.86 1776.74 37.57 o -7 3 1 83.30 107.85 7.80 o -6 3 1 73.90 80.14 9.54 o -5 3 1 3769.97 3719.00 55.49 o -4 3 1 6779.99 6861.29 86.81 o -3 3 1 5395.49 5394.10 70.09 o -2 3 1 6404.50 6476.04 79.79 o -1 3 1 16.11 30.77 5.13 o 0 3 1 3415.93 3328.65 46.00 o 1 3 1 5033.59 5329.76 66.53 o 2 3 1 28076.35 29611.31 311.93 o 3 3 1 1953.21 1956.26 32.36 o 4 3 1 2086.69 2087.27 35.79 o 5 3 1 1118.01 1092.10 24.92 o 6 3 1 25010.12 26559.84 291.20 o 7 3 1 2106.65 2112.87 41.93 o 8 3 1 891.37 861.96 26.38 o 9 3 1 1503.22 1514.65 37.87 o 10 3 1 4558.79 4728.07 91.82 o 11 3 1 262.69 278.26 24.30 o 12 3 1 4870.64 4847.31 117.98 o 13 3 1 2357.55 2308.54 77.90 o 14 3 1 22.71 66.15 19.12 o 15 3 1 0.86 -4.37 9.28 o 16 3 1 2367.61 2256.21 118.84 o -16 4 1 15242.11 15328.58 587.59 o -15 4 1 21.94 43.60 10.01 o -14 4 1 0.32 10.52 7.26 o -13 4 1 1014.35 988.22 47.44 o -12 4 1 36771.52 36789.95 543.05 o -11 4 1 1623.97 1656.03 49.55 o -10 4 1 28305.59 28701.15 363.64 o -9 4 1 16.18 42.27 9.78 o -8 4 1 18421.91 19043.28 240.48 o -7 4 1 2310.34 2185.30 43.22 o -6 4 1 74088.97 72165.29 745.09 o -5 4 1 2486.78 2481.65 43.95 o -4 4 1 6401.92 6290.35 83.97 o -3 4 1 511.25 490.22 16.20 o -2 4 1 45211.86 45642.32 473.99 o -1 4 1 7735.44 7925.02 97.25 o 0 4 1 88575.62 86862.10 996.00 o 1 4 1 1220.43 1233.58 24.91 o 2 4 1 107.61 122.22 7.78 o 3 4 1 1147.94 1186.57 26.48 o 4 4 1 72100.42 71807.53 738.57 o 5 4 1 5441.07 5485.99 76.63 o 6 4 1 36700.49 38323.07 410.25 o 7 4 1 106.99 117.65 9.19 o 8 4 1 9137.76 8785.62 119.56 o 9 4 1 3321.04 3190.25 70.08 o 10 4 1 36446.36 37473.99 526.37 o 11 4 1 662.25 635.11 37.10 o 12 4 1 3824.20 3744.15 102.58 o 13 4 1 204.49 221.20 20.88 o 14 4 1 10398.80 10861.05 252.46 o 15 4 1 950.18 998.95 63.55 o 16 4 1 15137.21 15752.06 473.18 o -16 5 1 131.07 141.65 16.70 o -15 5 1 430.22 415.79 35.94 o -14 5 1 1228.47 1256.44 69.67 o -13 5 1 83.86 88.29 11.74 o -12 5 1 8.63 59.20 11.22 o -11 5 1 221.09 235.65 21.91 o -10 5 1 787.53 768.40 39.89 o -9 5 1 774.04 765.41 30.73 o -8 5 1 3088.28 3353.42 69.78 o -7 5 1 129.57 155.23 10.41 o -6 5 1 77.25 115.00 15.74 o -5 5 1 832.75 820.00 24.13 o -4 5 1 24190.45 26013.42 286.20 o -3 5 1 1503.01 1496.58 32.47 o -2 5 1 540.00 660.17 27.72 o -1 5 1 5.09 18.73 5.43 o 0 5 1 26186.56 27803.12 300.06 o 1 5 1 1430.61 1398.18 29.64 o 2 5 1 6835.80 7578.48 97.77 o 3 5 1 974.63 968.88 23.61 o 4 5 1 2364.28 2348.32 42.33 o 5 5 1 178.50 210.68 14.34 o 6 5 1 8942.07 9456.63 122.54 o 7 5 1 1330.18 1325.81 39.98 o 8 5 1 3646.61 3465.57 73.19 o 9 5 1 287.65 252.42 22.32 o 10 5 1 2611.47 2617.50 78.81 o 11 5 1 313.98 324.33 26.37 o 12 5 1 7850.79 7674.43 163.50 o 13 5 1 475.82 495.54 33.33 o 14 5 1 287.18 319.59 24.51 o 15 5 1 0.65 2.69 13.32 o -15 6 1 3.57 21.31 9.57 o -14 6 1 13.35 91.51 32.99 o -13 6 1 59.49 96.89 9.57 o -12 6 1 25114.85 25259.00 393.18 o -11 6 1 47.96 101.25 13.99 o -10 6 1 25644.43 26373.36 430.01 o -9 6 1 35.81 42.93 11.91 o -8 6 1 8407.22 8324.74 156.41 o -7 6 1 311.29 344.84 22.57 o -6 6 1 69845.19 69886.05 796.48 o -5 6 1 75.32 76.99 9.02 o -4 6 1 11178.13 10999.13 139.36 o -3 6 1 109.10 108.71 10.13 o -2 6 1 34971.28 34293.04 402.98 o -1 6 1 56.77 76.47 9.02 o 0 6 1 69866.66 70262.80 726.78 o 1 6 1 41.31 55.45 7.87 o 2 6 1 147.92 204.45 11.67 o 3 6 1 130.12 143.24 9.82 o 4 6 1 61666.59 61216.51 640.34 o 5 6 1 108.72 123.66 9.84 o 6 6 1 27429.28 27863.03 398.80 o 7 6 1 4.25 26.41 9.00 o 8 6 1 11675.07 11428.94 188.74 o 9 6 1 15.98 40.67 10.22 o 10 6 1 31890.48 32768.98 476.17 o 11 6 1 126.89 161.20 17.04 o 12 6 1 2167.47 1974.73 73.28 o 13 6 1 24.76 34.93 7.75 o 14 6 1 9629.33 9665.20 204.34 o 15 6 1 51.15 109.54 16.05 o -14 7 1 1797.98 1779.74 71.99 o -13 7 1 113.08 165.08 15.80 o -12 7 1 54.93 59.73 15.15 o -11 7 1 7.52 44.58 8.25 o -10 7 1 2611.05 2468.38 88.18 o -9 7 1 379.62 365.78 29.84 o -8 7 1 6.56 41.91 13.98 o -7 7 1 500.51 448.29 29.31 o -6 7 1 2056.67 1958.84 44.93 o -5 7 1 358.40 338.39 17.47 o -4 7 1 490.83 616.77 26.21 o -3 7 1 406.17 424.89 19.19 o -2 7 1 27.11 71.86 11.50 o -1 7 1 0.48 6.35 5.52 o 0 7 1 3322.72 3428.30 59.75 o 1 7 1 105.61 141.42 12.86 o 2 7 1 5263.10 5515.20 88.33 o 3 7 1 161.22 164.03 11.89 o 4 7 1 1191.12 1220.72 46.13 o 5 7 1 727.78 684.92 29.57 o 6 7 1 4955.34 4864.27 96.50 o 7 7 1 442.71 416.48 23.16 o 8 7 1 73.63 102.33 19.42 o 9 7 1 61.79 58.77 11.64 o 10 7 1 1342.55 1281.11 55.31 o 11 7 1 364.48 374.37 28.22 o 12 7 1 1460.69 1440.40 61.65 o 13 7 1 57.21 108.40 9.55 o 14 7 1 42.90 85.75 13.98 o -14 8 1 29.03 38.97 6.99 o -13 8 1 468.98 488.24 31.84 o -12 8 1 6659.61 6827.14 159.03 o -11 8 1 1851.54 1799.18 68.70 o -10 8 1 8218.67 8389.70 173.40 o 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