#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180935 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/15/2201582.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_2201582_Fobs loop_ _publ_author_name 'Berenbaum, Andrea' 'Lough, Alan J.' 'Manners, Ian' _publ_section_title ; An oxygen-bridged bis(sila[1]ferrocenophane), [Fe(\h-C~5~H~4~)~2~Si(Me)]~2~O ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m562 _journal_page_last m563 _journal_volume 58 _journal_year 2002 _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 7.5203 _cell_length_b 11.4213 _cell_length_c 22.2986 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file ob6177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k99163 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.98 _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 2125.36 2067.19 94.56 o 4 0 0 5417.52 5604.88 443.43 o 6 0 0 891.31 877.09 88.03 o 8 0 0 659.45 678.19 68.47 o 2 1 0 881.93 939.04 32.61 o 3 1 0 1867.50 1985.67 78.25 o 4 1 0 1516.70 1535.72 48.91 o 5 1 0 1017.51 1000.99 39.13 o 6 1 0 128.21 159.77 16.30 o 7 1 0 447.17 463.00 26.08 o 8 1 0 22.36 26.08 26.08 o 9 1 0 953.70 974.90 58.69 o 1 2 0 7724.22 8232.88 267.36 o 2 2 0 55.11 61.95 6.52 o 3 2 0 765.19 691.24 26.08 o 4 2 0 1755.77 1819.39 61.95 o 5 2 0 11835.13 12536.80 388.01 o 6 2 0 1764.66 1878.08 71.73 o 7 2 0 1433.04 1493.33 45.65 o 8 2 0 881.10 867.31 42.39 o 9 2 0 213.06 166.29 39.13 o 1 3 0 10557.78 11790.14 309.75 o 2 3 0 123.54 91.30 9.78 o 3 3 0 275.06 254.32 13.04 o 4 3 0 15015.64 15327.83 489.08 o 5 3 0 568.91 583.64 22.82 o 6 3 0 60.88 55.43 16.30 o 7 3 0 60.24 94.56 19.56 o 8 3 0 208.80 172.81 26.08 o 9 3 0 2.76 19.56 29.34 o 0 4 0 143.28 156.51 19.56 o 1 4 0 326.81 313.01 16.30 o 2 4 0 1664.59 1783.52 55.43 o 3 4 0 403.13 335.84 16.30 o 4 4 0 7764.25 8161.15 283.67 o 5 4 0 7840.77 8053.55 283.67 o 6 4 0 1998.10 2076.97 68.47 o 7 4 0 2279.53 2328.03 84.77 o 8 4 0 210.09 182.59 22.82 o 9 4 0 109.39 114.12 26.08 o 1 5 0 2205.86 2226.95 52.17 o 2 5 0 1364.40 1333.56 35.87 o 3 5 0 1372.96 1490.07 45.65 o 4 5 0 4693.37 4779.96 130.42 o 5 5 0 217.85 202.15 16.30 o 6 5 0 40.65 48.91 22.82 o 7 5 0 944.15 984.69 39.13 o 8 5 0 461.96 440.17 29.34 o 9 5 0 37.08 32.61 32.61 o 0 6 0 28100.22 27779.87 883.61 o 1 6 0 5045.32 5047.33 130.42 o 2 6 0 2411.57 2637.78 74.99 o 3 6 0 1149.47 1124.89 35.87 o 4 6 0 6594.14 7160.16 198.89 o 5 6 0 10.73 29.34 16.30 o 6 6 0 1.90 0.00 22.82 o 7 6 0 185.25 182.59 26.08 o 8 6 0 504.37 498.86 35.87 o 1 7 0 13129.80 13166.09 299.97 o 2 7 0 1023.70 1053.16 32.61 o 3 7 0 111.22 101.08 16.30 o 4 7 0 1621.01 1698.75 52.17 o 5 7 0 262.58 251.06 19.56 o 6 7 0 160.77 166.29 19.56 o 7 7 0 1060.41 1121.63 52.17 o 8 7 0 1467.48 1486.81 61.95 o 0 8 0 20015.61 20378.42 671.67 o 1 8 0 4380.03 4349.57 101.08 o 2 8 0 1071.74 974.90 32.61 o 3 8 0 2171.15 2249.78 68.47 o 4 8 0 182.05 156.51 22.82 o 5 8 0 2922.30 3002.96 91.30 o 6 8 0 1148.54 1245.53 45.65 o 7 8 0 38.22 74.99 32.61 o 8 8 0 1.78 35.87 52.17 o 1 9 0 5684.69 5761.39 149.99 o 2 9 0 210.87 182.59 26.08 o 3 9 0 128.77 133.68 26.08 o 4 9 0 492.25 531.47 26.08 o 5 9 0 594.52 554.29 29.34 o 6 9 0 24.70 -3.26 29.34 o 7 9 0 347.63 277.15 52.17 o 0 10 0 91.70 13.04 39.13 o 1 10 0 13.75 13.04 26.08 o 2 10 0 1270.50 1271.61 39.13 o 3 10 0 132.67 117.38 26.08 o 4 10 0 1279.23 1304.22 45.65 o 5 10 0 2406.96 2468.23 68.47 o 6 10 0 2540.63 2686.69 117.38 o 7 10 0 101.23 104.34 61.95 o 1 11 0 106.49 110.86 26.08 o 2 11 0 2.96 0.00 29.34 o 3 11 0 1162.57 1212.92 48.91 o 4 11 0 347.05 313.01 35.87 o 5 11 0 156.67 228.24 35.87 o 6 11 0 76.05 55.43 35.87 o 0 12 0 1173.91 1193.36 65.21 o 1 12 0 3683.50 3518.13 94.56 o 2 12 0 1.53 -16.30 29.34 o 3 12 0 639.64 580.38 45.65 o 4 12 0 1978.58 1907.42 71.73 o 5 12 0 33.51 55.43 39.13 o 1 13 0 80.86 52.17 39.13 o 2 13 0 169.39 185.85 39.13 o 3 13 0 842.60 824.92 52.17 o 4 13 0 87.82 26.08 48.91 o 0 14 0 448.01 394.53 71.73 o 1 14 0 1943.99 1969.37 91.30 o 2 14 0 329.42 319.53 52.17 o 3 14 0 881.87 743.40 68.47 o 1 0 1 3335.90 2800.81 140.20 o 2 0 1 1.01 3.26 3.26 o 3 0 1 3495.26 3276.85 130.42 o 4 0 1 106.58 117.38 9.78 o 5 0 1 792.25 661.89 26.08 o 6 0 1 6.57 -3.26 22.82 o 7 0 1 2356.03 2526.92 159.77 o 8 0 1 1337.20 1398.77 61.95 o 9 0 1 46.83 48.91 29.34 o -9 1 1 1282.17 1209.66 55.43 o -8 1 1 351.41 329.32 32.61 o -7 1 1 0.90 6.52 19.56 o -6 1 1 751.34 766.23 26.08 o -5 1 1 255.70 254.32 16.30 o -4 1 1 4163.86 4219.15 182.59 o -3 1 1 4252.79 4499.56 208.68 o -2 1 1 8228.84 8392.65 309.75 o -1 1 1 32140.49 29997.04 1447.68 o 1 1 1 32262.61 30065.51 890.13 o 2 1 1 7811.06 7297.11 189.11 o 3 1 1 4175.93 4245.23 127.16 o 4 1 1 4230.87 4303.92 140.20 o 5 1 1 219.96 218.46 13.04 o 6 1 1 878.34 948.82 45.65 o 7 1 1 3.69 16.30 22.82 o 8 1 1 323.31 326.05 32.61 o 9 1 1 1260.11 1229.23 68.47 o -9 2 1 170.51 127.16 35.87 o -8 2 1 396.39 388.01 29.34 o -7 2 1 1039.49 1098.80 39.13 o -6 2 1 0.66 0.00 13.04 o -5 2 1 2145.01 2226.95 74.99 o -4 2 1 428.66 417.35 19.56 o -3 2 1 1032.49 1121.63 45.65 o -2 2 1 3014.08 3205.12 91.30 o -1 2 1 6280.81 6638.47 153.25 o 0 2 1 1458.01 1330.30 52.17 o 1 2 1 6251.23 6579.79 133.68 o 2 2 1 2471.66 2673.65 71.73 o 3 2 1 881.40 965.12 29.34 o 4 2 1 478.26 463.00 19.56 o 5 2 1 2169.04 2223.69 68.47 o 6 2 1 0.45 9.78 13.04 o 7 2 1 962.32 984.69 35.87 o 8 2 1 321.23 299.97 32.61 o 9 2 1 182.51 208.68 35.87 o -9 3 1 865.94 798.83 48.91 o -8 3 1 806.57 864.05 32.61 o -7 3 1 552.82 528.21 22.82 o -6 3 1 3913.69 4316.96 146.72 o -5 3 1 1082.76 1134.67 45.65 o -4 3 1 5893.02 5976.58 182.59 o -3 3 1 10710.25 10717.42 348.88 o -2 3 1 1904.83 1780.26 48.91 o -1 3 1 2895.58 2784.51 58.69 o 0 3 1 1.81 19.56 6.52 o 1 3 1 2795.00 2866.02 61.95 o 2 3 1 1793.93 1600.93 48.91 o 3 3 1 10667.42 10296.81 280.41 o 4 3 1 5968.20 6071.14 195.63 o 5 3 1 1203.97 1203.14 42.39 o 6 3 1 3840.71 4016.99 149.99 o 7 3 1 556.27 603.20 32.61 o 8 3 1 770.22 766.23 29.34 o 9 3 1 931.78 847.74 48.91 o -9 4 1 10.04 -32.61 39.13 o -8 4 1 60.32 78.25 22.82 o -7 4 1 255.28 234.76 22.82 o -6 4 1 428.04 436.91 22.82 o -5 4 1 1467.43 1336.82 48.91 o -4 4 1 3602.93 3671.38 114.12 o -3 4 1 933.40 851.00 26.08 o -2 4 1 8555.02 8399.17 205.41 o -1 4 1 3064.40 2937.75 65.21 o 0 4 1 445.71 449.96 16.30 o 1 4 1 2854.49 2797.55 68.47 o 2 4 1 8463.84 8285.05 218.46 o 3 4 1 825.26 811.88 22.82 o 4 4 1 3718.74 3788.76 107.60 o 5 4 1 1436.49 1395.51 45.65 o 6 4 1 409.63 378.22 19.56 o 7 4 1 277.82 309.75 26.08 o 8 4 1 74.36 84.77 26.08 o 9 4 1 5.46 22.82 26.08 o -9 5 1 825.73 870.57 52.17 o -8 5 1 34.37 13.04 26.08 o -7 5 1 674.78 684.71 29.34 o -6 5 1 680.64 704.28 35.87 o -5 5 1 1790.58 1848.73 55.43 o -4 5 1 261.33 254.32 16.30 o -3 5 1 16953.98 17411.32 498.86 o -2 5 1 1881.17 1845.47 55.43 o -1 5 1 6088.40 6129.83 136.94 o 0 5 1 1059.23 1010.77 26.08 o 1 5 1 6709.21 6765.64 140.20 o 2 5 1 1904.17 1910.68 48.91 o 3 5 1 16555.89 17157.00 466.26 o 4 5 1 243.15 247.80 16.30 o 5 5 1 1978.85 2054.15 65.21 o 6 5 1 575.16 619.50 29.34 o 7 5 1 607.45 590.16 32.61 o 8 5 1 43.02 29.34 26.08 o 9 5 1 828.26 772.75 58.69 o -8 6 1 1021.34 1062.94 52.17 o -7 6 1 1651.95 1737.87 61.95 o -6 6 1 248.31 254.32 16.30 o -5 6 1 590.89 648.85 26.08 o -4 6 1 857.89 867.31 29.34 o -3 6 1 288.90 267.36 19.56 o -2 6 1 763.44 749.93 26.08 o -1 6 1 2985.08 2957.32 65.21 o 0 6 1 1049.99 1183.58 32.61 o 1 6 1 2971.84 2957.32 81.51 o 2 6 1 723.58 668.41 22.82 o 3 6 1 362.74 319.53 19.56 o 4 6 1 841.50 831.44 29.34 o 5 6 1 471.35 489.08 22.82 o 6 6 1 241.79 257.58 16.30 o 7 6 1 1668.74 1715.05 61.95 o 8 6 1 1071.17 1043.38 45.65 o -8 7 1 382.32 388.01 35.87 o -7 7 1 25.80 19.56 26.08 o -6 7 1 441.94 427.13 26.08 o -5 7 1 538.37 551.03 29.34 o -4 7 1 1942.95 1920.46 58.69 o -3 7 1 2328.34 2279.12 71.73 o -2 7 1 2546.26 2487.80 74.99 o -1 7 1 4521.47 4613.67 110.86 o 0 7 1 9553.34 9449.07 215.20 o 1 7 1 4603.31 4685.41 130.42 o 2 7 1 2723.93 2725.82 68.47 o 3 7 1 2347.72 2399.76 65.21 o 4 7 1 1771.79 1737.87 55.43 o 5 7 1 549.73 534.73 26.08 o 6 7 1 465.75 508.65 26.08 o 7 7 1 22.34 13.04 29.34 o 8 7 1 368.24 433.65 39.13 o -8 8 1 385.25 414.09 68.47 o -7 8 1 1617.50 1522.68 65.21 o -6 8 1 396.96 420.61 29.34 o -5 8 1 700.94 665.15 29.34 o -4 8 1 218.49 221.72 22.82 o -3 8 1 49.85 81.51 19.56 o -2 8 1 526.20 508.65 26.08 o -1 8 1 1516.56 1493.33 42.39 o 0 8 1 739.99 756.45 29.34 o 1 8 1 1764.63 1656.36 45.65 o 2 8 1 443.85 394.53 22.82 o 3 8 1 48.98 35.87 19.56 o 4 8 1 268.67 260.84 22.82 o 5 8 1 629.14 642.33 29.34 o 6 8 1 405.60 453.22 32.61 o 7 8 1 1623.75 1584.63 65.21 o 8 8 1 351.50 326.05 52.17 o -7 9 1 528.98 567.34 58.69 o -6 9 1 873.16 886.87 39.13 o -5 9 1 1432.65 1525.94 45.65 o -4 9 1 1724.07 1754.17 52.17 o -3 9 1 95.25 101.08 22.82 o -2 9 1 1613.98 1679.18 52.17 o -1 9 1 476.11 436.91 26.08 o 0 9 1 800.72 736.88 29.34 o 1 9 1 466.90 410.83 22.82 o 2 9 1 1692.25 1688.96 45.65 o 3 9 1 58.61 42.39 22.82 o 4 9 1 1633.87 1685.70 52.17 o 5 9 1 1503.69 1408.56 52.17 o 6 9 1 830.80 746.67 39.13 o 7 9 1 472.20 449.96 52.17 o -7 10 1 154.63 133.68 55.43 o -6 10 1 32.14 26.08 35.87 o -5 10 1 581.09 603.20 32.61 o -4 10 1 865.97 890.13 39.13 o -3 10 1 39.60 45.65 26.08 o -2 10 1 1211.90 1232.49 42.39 o -1 10 1 1760.36 1760.70 48.91 o 0 10 1 42.83 16.30 26.08 o 1 10 1 1647.82 1607.45 48.91 o 2 10 1 1073.08 1036.85 35.87 o 3 10 1 70.64 35.87 26.08 o 4 10 1 943.28 978.16 35.87 o 5 10 1 563.21 551.03 32.61 o 6 10 1 34.00 35.87 35.87 o 7 10 1 172.49 166.29 61.95 o -6 11 1 338.39 342.36 45.65 o -5 11 1 885.86 877.09 48.91 o -4 11 1 288.87 270.63 32.61 o -3 11 1 2915.34 2921.45 84.77 o -2 11 1 254.91 238.02 32.61 o -1 11 1 520.11 466.26 32.61 o 0 11 1 3588.46 3726.81 91.30 o 1 11 1 562.61 498.86 32.61 o 2 11 1 208.83 179.33 29.34 o 3 11 1 2733.29 2784.51 71.73 o 4 11 1 306.16 313.01 32.61 o 5 11 1 985.49 952.08 48.91 o 6 11 1 319.00 247.80 35.87 o -5 12 1 258.32 283.67 45.65 o -4 12 1 756.01 776.01 48.91 o -3 12 1 503.50 554.29 45.65 o -2 12 1 647.03 639.07 39.13 o -1 12 1 1433.82 1405.30 52.17 o 0 12 1 20.28 35.87 35.87 o 1 12 1 1267.24 1183.58 52.17 o 2 12 1 625.00 554.29 35.87 o 3 12 1 579.98 622.76 42.39 o 4 12 1 805.01 759.71 45.65 o 5 12 1 265.22 277.15 39.13 o -4 13 1 739.97 678.19 55.43 o -3 13 1 1552.07 1457.46 65.21 o -2 13 1 429.91 384.74 45.65 o -1 13 1 19.68 6.52 35.87 o 0 13 1 3679.46 3743.11 123.90 o 1 13 1 22.73 -16.30 45.65 o 2 13 1 538.03 515.17 52.17 o 3 13 1 1563.46 1604.19 74.99 o 4 13 1 701.37 658.63 52.17 o -3 14 1 69.49 71.73 55.43 o -2 14 1 37.42 29.34 52.17 o -1 14 1 66.87 91.30 48.91 o 0 14 1 6.89 3.26 45.65 o 1 14 1 89.19 61.95 52.17 o 2 14 1 44.47 -45.65 45.65 o 3 14 1 66.07 26.08 52.17 o 1 0 2 127.57 153.25 6.52 o 2 0 2 4093.74 3987.65 146.72 o 3 0 2 12824.79 11891.22 436.91 o 4 0 2 3106.07 2993.18 107.60 o 5 0 2 1166.47 1014.03 32.61 o 6 0 2 525.49 547.77 45.65 o 7 0 2 20.37 3.26 26.08 o 8 0 2 620.77 616.24 39.13 o 9 0 2 2.08 3.26 29.34 o -9 1 2 27.54 42.39 29.34 o -8 1 2 2626.23 3009.49 136.94 o -7 1 2 10.90 9.78 13.04 o -6 1 2 1327.35 1291.18 48.91 o -5 1 2 1498.04 1542.24 61.95 o -4 1 2 12190.00 12337.91 508.65 o -3 1 2 797.03 766.23 29.34 o -2 1 2 9208.22 8751.31 280.41 o -1 1 2 11313.82 10446.79 410.83 o 1 1 2 10913.78 11216.29 309.75 o 2 1 2 8979.36 8816.52 290.19 o 3 1 2 613.60 609.72 29.34 o 4 1 2 12163.29 12432.47 420.61 o 5 1 2 1483.68 1636.79 55.43 o 6 1 2 1509.55 1353.13 58.69 o 7 1 2 8.94 0.00 22.82 o 8 1 2 2568.35 2592.14 133.68 o 9 1 2 42.62 55.43 32.61 o -9 2 2 134.01 163.03 32.61 o -8 2 2 965.33 955.34 35.87 o -7 2 2 279.61 270.63 16.30 o -6 2 2 1185.89 1190.10 35.87 o -5 2 2 235.65 254.32 16.30 o -4 2 2 1433.86 1574.84 52.17 o -3 2 2 8855.30 8761.09 257.58 o -2 2 2 2143.86 2226.95 68.47 o -1 2 2 4350.98 4499.56 110.86 o 0 2 2 3766.91 3720.28 94.56 o 1 2 2 4185.49 4388.70 101.08 o 2 2 2 2221.98 2314.99 61.95 o 3 2 2 9255.52 9090.41 316.27 o 4 2 2 1359.28 1467.25 39.13 o 5 2 2 282.07 296.71 16.30 o 6 2 2 1113.35 1118.37 42.39 o 7 2 2 290.29 306.49 19.56 o 8 2 2 1037.19 945.56 45.65 o 9 2 2 85.68 101.08 39.13 o -9 3 2 71.56 101.08 29.34 o -8 3 2 466.31 456.48 26.08 o -7 3 2 55.06 65.21 16.30 o -6 3 2 1504.32 1574.84 52.17 o -5 3 2 165.49 143.46 16.30 o -4 3 2 3224.95 3371.41 114.12 o -3 3 2 2474.11 2416.07 71.73 o -2 3 2 3067.83 3152.95 84.77 o -1 3 2 2432.77 2396.50 55.43 o 0 3 2 113.69 114.12 9.78 o 1 3 2 2154.19 2122.62 42.39 o 2 3 2 2774.73 2888.85 78.25 o 3 3 2 2624.79 2611.70 65.21 o 4 3 2 3281.63 3400.75 94.56 o 5 3 2 157.83 156.51 16.30 o 6 3 2 1651.11 1754.17 71.73 o 7 3 2 48.85 42.39 19.56 o 8 3 2 368.27 313.01 32.61 o 9 3 2 104.17 101.08 32.61 o -9 4 2 123.80 176.07 32.61 o -8 4 2 1216.04 1281.40 48.91 o -7 4 2 568.68 557.55 26.08 o -6 4 2 1104.84 1203.14 39.13 o -5 4 2 879.46 922.73 32.61 o -4 4 2 3422.77 3703.98 107.60 o -3 4 2 6368.39 6680.86 202.15 o -2 4 2 2156.53 2024.80 52.17 o -1 4 2 37.89 42.39 9.78 o 0 4 2 1528.13 1525.94 35.87 o 1 4 2 0.57 9.78 9.78 o 2 4 2 2134.75 2005.24 52.17 o 3 4 2 6265.34 6716.73 211.94 o 4 4 2 3159.06 3329.02 94.56 o 5 4 2 838.73 864.05 39.13 o 6 4 2 1087.44 1075.98 39.13 o 7 4 2 609.86 658.63 29.34 o 8 4 2 1246.04 1170.54 58.69 o 9 4 2 80.58 65.21 26.08 o -9 5 2 56.90 68.47 32.61 o -8 5 2 557.40 590.16 35.87 o -7 5 2 514.23 560.81 32.61 o -6 5 2 1136.41 1089.02 39.13 o -5 5 2 1037.51 1134.67 55.43 o -4 5 2 6118.99 6465.67 202.15 o -3 5 2 595.32 730.36 29.34 o -2 5 2 583.93 508.65 19.56 o -1 5 2 3679.87 3456.18 91.30 o 0 5 2 3616.01 3733.33 78.25 o 1 5 2 3847.83 3648.55 78.25 o 2 5 2 570.11 515.17 19.56 o 3 5 2 645.09 772.75 22.82 o 4 5 2 6446.81 6811.28 208.68 o 5 5 2 1012.22 1049.90 35.87 o 6 5 2 957.93 958.60 39.13 o 7 5 2 527.59 515.17 29.34 o 8 5 2 586.92 560.81 35.87 o 9 5 2 78.79 71.73 29.34 o -8 6 2 298.55 286.93 29.34 o -7 6 2 803.59 789.05 35.87 o -6 6 2 567.36 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