#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205934.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_2205934_Fobs loop_ _publ_author_name 'Bequeath, Danielle M.' 'Porter, Richard L.' 'Lufaso, Michael W.' 'Wagner, Timothy R.' 'Kusnic, Rachel L.' 'Zeller, Matthias' 'Curtin, Larry S.' _publ_section_title ; 1,12-Diferrocenyldodecane at 100K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1070 _journal_page_last m1072 _journal_volume 61 _journal_year 2005 _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 103.597 _cell_angle_gamma 90.000 _cell_length_a 16.0203 _cell_length_b 7.5367 _cell_length_c 11.1773 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7006 _[local]_cod_data_source_file fl61641sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05rlk01m1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.82 _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 2 0 0 1309.18 1458.24 19.83 o 3 0 0 13819.03 13859.88 360.01 o 4 0 0 10114.35 10829.61 149.70 o 5 0 0 58.69 61.47 1.39 o 6 0 0 6752.00 6981.72 93.39 o 7 0 0 6393.14 6728.56 89.52 o 8 0 0 417.51 423.71 6.42 o 9 0 0 2917.25 3139.03 42.35 o 10 0 0 5857.42 6199.30 82.81 o 11 0 0 1043.99 1052.02 19.72 o 12 0 0 256.89 241.41 4.34 o 13 0 0 1646.91 1633.48 28.23 o 14 0 0 141.31 116.92 3.60 o 15 0 0 820.10 849.32 12.81 o 16 0 0 2325.35 2294.49 56.99 o 17 0 0 1456.38 1482.91 38.66 o 18 0 0 64.94 57.94 4.55 o 19 0 0 249.36 243.65 9.97 o 20 0 0 639.00 617.46 19.49 o 21 0 0 92.89 97.37 6.35 o 22 0 0 71.37 66.39 5.42 o 1 1 0 144.56 181.04 2.27 o 2 1 0 3437.69 3988.69 37.77 o 3 1 0 6034.09 6797.77 70.73 o 4 1 0 1256.10 1488.82 14.24 o 5 1 0 34.39 24.37 0.55 o 6 1 0 382.82 385.35 4.04 o 7 1 0 0.27 1.35 0.30 o 8 1 0 825.49 851.63 8.54 o 9 1 0 1011.84 1093.34 10.86 o 10 1 0 95.54 112.40 1.68 o 11 1 0 117.39 105.30 1.67 o 12 1 0 319.90 307.01 11.18 o 13 1 0 21.15 28.21 0.94 o 14 1 0 9.24 10.74 0.92 o 15 1 0 51.77 48.38 1.68 o 16 1 0 1.70 2.85 1.90 o 17 1 0 0.60 1.19 1.91 o 18 1 0 3.45 5.88 1.60 o 19 1 0 53.34 53.83 5.11 o 20 1 0 14.53 14.08 2.09 o 21 1 0 4.83 3.91 1.70 o 22 1 0 15.33 16.22 2.36 o 0 2 0 24279.14 22171.79 581.68 o 1 2 0 6388.82 7208.19 68.30 o 2 2 0 209.93 236.51 2.62 o 3 2 0 54.35 33.85 1.02 o 4 2 0 678.95 642.51 6.39 o 5 2 0 2.96 3.69 0.34 o 6 2 0 1307.08 1251.29 13.18 o 7 2 0 2455.95 2516.34 24.06 o 8 2 0 447.38 481.04 5.11 o 9 2 0 932.34 874.08 8.84 o 10 2 0 1928.06 1874.14 18.26 o 11 2 0 3.75 4.23 0.47 o 12 2 0 966.84 952.30 10.80 o 13 2 0 1084.72 1084.45 25.96 o 14 2 0 54.14 45.03 1.63 o 15 2 0 346.36 339.85 6.85 o 16 2 0 1135.05 1102.01 14.45 o 17 2 0 391.67 382.84 6.20 o 18 2 0 33.27 30.18 1.65 o 19 2 0 8.74 9.15 1.81 o 20 2 0 155.56 152.29 5.56 o 21 2 0 31.02 32.23 2.82 o 1 3 0 726.91 677.51 6.74 o 2 3 0 2611.11 2702.57 25.67 o 3 3 0 735.12 809.74 8.04 o 4 3 0 897.95 973.63 9.60 o 5 3 0 1354.76 1360.42 15.66 o 6 3 0 232.26 185.52 3.69 o 7 3 0 126.10 132.55 1.80 o 8 3 0 891.74 894.87 9.05 o 9 3 0 726.55 692.79 7.21 o 10 3 0 19.95 17.48 1.15 o 11 3 0 346.64 302.16 5.96 o 12 3 0 920.92 883.09 11.57 o 13 3 0 0.22 1.79 0.74 o 14 3 0 912.34 879.34 13.62 o 15 3 0 1662.35 1631.26 20.55 o 16 3 0 139.46 138.94 3.68 o 17 3 0 34.03 30.33 1.65 o 18 3 0 392.24 394.94 8.03 o 19 3 0 403.33 405.64 12.52 o 20 3 0 10.28 10.71 3.42 o 21 3 0 262.91 265.33 7.95 o 0 4 0 8074.06 8998.33 119.55 o 1 4 0 256.27 353.20 3.85 o 2 4 0 181.36 191.05 2.37 o 3 4 0 934.97 939.93 9.39 o 4 4 0 957.56 1023.58 11.14 o 5 4 0 0.06 2.00 0.85 o 6 4 0 643.38 647.81 6.75 o 7 4 0 887.48 877.69 8.95 o 8 4 0 318.17 317.59 3.71 o 9 4 0 206.61 160.76 9.12 o 10 4 0 1554.04 1450.88 54.62 o 11 4 0 562.46 538.08 7.63 o 12 4 0 34.80 32.08 1.45 o 13 4 0 598.21 581.94 8.35 o 14 4 0 13.58 15.88 1.67 o 15 4 0 566.28 546.66 8.15 o 16 4 0 332.19 332.62 5.72 o 17 4 0 88.99 93.75 2.74 o 18 4 0 3.26 3.50 1.07 o 19 4 0 138.03 141.14 3.61 o 20 4 0 399.74 424.24 7.31 o 1 5 0 1149.96 1067.33 10.68 o 2 5 0 2970.97 3039.06 29.12 o 3 5 0 524.01 542.00 5.83 o 4 5 0 1562.14 1695.71 16.62 o 5 5 0 2244.69 2336.07 22.63 o 6 5 0 458.05 450.67 5.09 o 7 5 0 309.15 290.73 4.04 o 8 5 0 2098.62 2112.27 45.18 o 9 5 0 1285.70 1238.20 31.98 o 10 5 0 0.88 0.94 0.69 o 11 5 0 753.99 764.43 10.42 o 12 5 0 1729.99 1776.12 22.18 o 13 5 0 142.39 127.24 3.00 o 14 5 0 354.13 368.79 6.10 o 15 5 0 934.14 938.21 12.89 o 16 5 0 52.32 51.47 2.10 o 17 5 0 28.35 29.08 1.81 o 18 5 0 325.05 338.99 6.18 o 19 5 0 372.65 407.64 7.11 o 0 6 0 167.04 213.81 3.98 o 1 6 0 866.20 960.21 9.84 o 2 6 0 20.25 23.45 0.88 o 3 6 0 65.46 71.60 1.43 o 4 6 0 4.25 4.34 0.64 o 5 6 0 8.36 7.73 0.60 o 6 6 0 118.69 108.66 2.41 o 7 6 0 132.36 116.30 3.27 o 8 6 0 59.07 61.67 1.90 o 9 6 0 258.23 241.74 6.02 o 10 6 0 9.41 8.97 1.33 o 11 6 0 19.37 20.97 1.37 o 12 6 0 9.92 11.76 1.19 o 13 6 0 0.40 0.68 0.83 o 14 6 0 100.21 91.94 2.67 o 15 6 0 165.30 173.44 3.94 o 16 6 0 1.00 2.51 1.00 o 17 6 0 22.94 24.66 1.79 o 18 6 0 0.73 0.49 1.04 o 1 7 0 446.15 390.39 5.50 o 2 7 0 1269.42 1265.48 12.94 o 3 7 0 192.54 189.52 2.77 o 4 7 0 893.50 891.86 10.36 o 5 7 0 1228.04 1192.88 15.22 o 6 7 0 526.82 524.70 6.79 o 7 7 0 17.73 16.36 1.32 o 8 7 0 965.47 974.51 12.99 o 9 7 0 494.64 489.63 7.45 o 10 7 0 26.70 22.65 1.57 o 11 7 0 317.52 321.57 5.59 o 12 7 0 524.61 529.97 8.19 o 13 7 0 15.53 19.20 1.50 o 14 7 0 43.43 53.74 2.21 o 15 7 0 193.71 197.54 7.89 o 16 7 0 2.98 3.50 1.13 o 0 8 0 185.76 150.87 3.59 o 1 8 0 506.11 539.74 6.31 o 2 8 0 195.21 200.33 3.04 o 3 8 0 562.33 539.59 7.80 o 4 8 0 83.41 76.27 2.19 o 5 8 0 0.47 0.58 1.02 o 6 8 0 231.45 233.49 4.37 o 7 8 0 334.07 339.93 5.75 o 8 8 0 3.29 2.87 0.98 o 9 8 0 95.52 91.67 2.63 o 10 8 0 76.29 79.67 2.92 o 11 8 0 77.13 78.96 3.03 o 12 8 0 24.77 25.35 2.03 o 13 8 0 15.07 17.01 1.82 o 14 8 0 238.29 247.76 5.90 o 1 9 0 382.09 384.17 7.06 o 2 9 0 477.13 491.89 10.54 o 3 9 0 0.60 1.07 1.08 o 4 9 0 546.81 546.57 11.75 o 5 9 0 267.25 260.29 7.01 o 6 9 0 58.46 59.34 3.37 o 7 9 0 12.54 14.89 2.03 o 8 9 0 231.56 238.33 6.91 o 9 9 0 34.38 34.21 2.91 o 10 9 0 78.02 76.93 3.90 o 11 9 0 107.54 109.40 4.80 o 12 9 0 162.26 179.42 6.26 o 2 10 0 38.51 42.72 4.11 o 3 10 0 246.78 243.37 8.18 o 4 10 0 182.01 186.62 7.80 o 5 10 0 41.32 40.28 2.98 o 6 10 0 175.54 196.45 6.32 o 7 10 0 434.70 467.08 16.14 o 8 10 0 26.91 29.51 3.00 o -22 1 1 115.04 121.60 5.14 o -21 1 1 327.78 308.27 8.59 o -20 1 1 61.73 62.02 3.47 o -19 1 1 68.84 67.61 3.55 o -18 1 1 1854.32 1899.63 27.73 o -17 1 1 125.65 119.69 3.37 o -16 1 1 312.93 281.31 5.52 o -15 1 1 1298.30 1281.94 16.24 o -14 1 1 522.79 500.40 6.29 o -13 1 1 41.44 40.53 1.06 o -12 1 1 508.13 485.62 5.37 o -11 1 1 2443.19 2481.83 23.96 o -10 1 1 999.59 1052.58 10.54 o -9 1 1 655.76 636.66 6.57 o -8 1 1 4674.00 4827.37 45.65 o -7 1 1 3388.12 3598.96 34.11 o -6 1 1 36.58 30.32 0.62 o -5 1 1 2564.80 2619.92 24.89 o -4 1 1 2722.92 3182.19 30.21 o -3 1 1 16036.44 16232.59 291.57 o -2 1 1 17079.95 17156.81 177.77 o -1 1 1 21808.56 20371.45 473.58 o 0 1 1 794.40 904.55 10.40 o 1 1 1 6843.87 7574.26 72.26 o 2 1 1 12716.36 13753.79 142.39 o 3 1 1 3598.48 3947.54 40.78 o 4 1 1 810.74 851.70 8.40 o 5 1 1 4534.03 4641.34 43.79 o 6 1 1 2409.98 2426.01 23.13 o 7 1 1 5.54 4.72 0.37 o 8 1 1 3026.09 3126.61 29.80 o 9 1 1 4454.99 4642.73 44.02 o 10 1 1 1003.81 1026.08 10.35 o 11 1 1 4968.43 5183.44 49.23 o 12 1 1 21.22 22.64 0.83 o 13 1 1 655.65 633.48 7.63 o 14 1 1 292.06 282.39 4.06 o 15 1 1 2153.65 2068.94 55.75 o 16 1 1 431.68 430.52 7.72 o 17 1 1 22.20 23.13 1.70 o 18 1 1 466.10 461.43 10.76 o 19 1 1 644.76 622.13 13.69 o 20 1 1 38.11 42.11 3.02 o 21 1 1 177.48 174.17 6.17 o -22 2 1 85.60 93.09 4.52 o -21 2 1 3.07 1.20 1.51 o -20 2 1 99.34 97.95 4.30 o -19 2 1 9.47 12.51 1.57 o -18 2 1 2.46 4.02 1.15 o -17 2 1 157.36 148.64 3.25 o -16 2 1 354.93 348.05 5.63 o -15 2 1 359.61 345.55 5.49 o -14 2 1 56.94 50.52 1.75 o -13 2 1 819.53 787.09 10.05 o -12 2 1 512.92 462.52 6.95 o -11 2 1 91.47 95.42 1.73 o -10 2 1 1407.75 1439.42 14.19 o -9 2 1 900.64 924.48 9.31 o -8 2 1 21.89 24.53 0.91 o -7 2 1 85.76 54.77 0.92 o -6 2 1 413.80 397.92 6.67 o -5 2 1 21.19 24.56 0.52 o -4 2 1 2361.86 2650.43 25.18 o -3 2 1 91.21 131.27 1.58 o -2 2 1 2546.12 2961.79 28.01 o -1 2 1 2933.78 3330.10 31.45 o 0 2 1 890.68 952.46 9.20 o 1 2 1 1697.05 1790.22 15.75 o 2 2 1 398.33 490.76 5.00 o 3 2 1 17.45 8.23 0.40 o 4 2 1 102.91 82.87 1.15 o 5 2 1 5.90 2.09 0.23 o 6 2 1 304.93 296.88 3.26 o 7 2 1 697.96 667.17 6.81 o 8 2 1 104.59 93.10 1.40 o 9 2 1 13.57 12.38 0.55 o 10 2 1 305.60 269.29 3.24 o 11 2 1 231.20 234.19 6.30 o 12 2 1 0.08 0.75 0.49 o 13 2 1 404.21 347.16 5.38 o 14 2 1 91.10 81.63 2.20 o 15 2 1 69.63 63.51 3.71 o 16 2 1 145.84 134.55 3.07 o 17 2 1 376.21 376.29 6.44 o 18 2 1 258.31 249.22 5.72 o 19 2 1 1.81 1.39 1.45 o 20 2 1 175.54 171.67 6.08 o 21 2 1 110.76 112.27 4.87 o -21 3 1 72.29 76.87 4.04 o -20 3 1 4.11 4.15 1.33 o -19 3 1 1.19 0.94 0.96 o -18 3 1 522.11 525.31 8.08 o -17 3 1 3.10 4.03 0.98 o -16 3 1 52.23 59.40 2.04 o -15 3 1 283.52 293.54 5.00 o -14 3 1 103.30 110.65 2.60 o -13 3 1 18.96 13.58 1.05 o -12 3 1 288.80 294.66 4.70 o -11 3 1 1096.75 1072.74 18.15 o -10 3 1 26.16 18.41 1.17 o -9 3 1 1630.90 1720.70 16.80 o -8 3 1 2553.51 2599.73 24.95 o -7 3 1 265.31 232.60 2.74 o -6 3 1 2607.79 2959.87 28.22 o -5 3 1 6005.58 6553.21 61.71 o -4 3 1 55.88 122.32 1.60 o -3 3 1 3843.90 4669.53 44.07 o -2 3 1 2602.06 2784.81 26.45 o -1 3 1 2141.82 2123.37 20.25 o 0 3 1 19.57 17.68 0.49 o 1 3 1 832.67 824.70 8.13 o 2 3 1 1810.95 1834.44 17.57 o 3 3 1 671.17 664.42 6.69 o 4 3 1 271.95 253.09 2.86 o 5 3 1 2052.92 2080.49 19.99 o 6 3 1 1610.41 1672.56 18.92 o 7 3 1 215.14 233.15 2.85 o 8 3 1 378.79 324.02 4.51 o 9 3 1 1336.20 1279.14 14.04 o 10 3 1 412.89 413.21 5.22 o 11 3 1 2908.44 2831.89 66.37 o 12 3 1 3.51 3.67 0.77 o 13 3 1 484.04 493.02 7.22 o 14 3 1 9.95 10.03 1.70 o 15 3 1 357.80 351.87 5.76 o 16 3 1 47.23 51.49 1.96 o 17 3 1 33.35 34.16 1.71 o 18 3 1 1.68 3.16 1.01 o 19 3 1 118.47 120.38 5.56 o 20 3 1 7.55 5.77 1.81 o -20 4 1 303.34 339.33 6.22 o -19 4 1 88.30 88.03 2.79 o -18 4 1 4.55 5.14 1.13 o -17 4 1 654.50 684.44 10.00 o -16 4 1 835.38 838.93 11.65 o -15 4 1 310.34 297.40 5.16 o -14 4 1 411.55 394.51 6.23 o -13 4 1 1332.40 1342.49 17.10 o -12 4 1 328.54 337.00 5.36 o -11 4 1 357.44 319.44 5.05 o -10 4 1 1870.52 1773.74 57.01 o -9 4 1 945.48 937.48 10.65 o -8 4 1 43.19 38.37 1.14 o -7 4 1 1848.39 1793.95 17.50 o -6 4 1 5557.66 5864.64 55.43 o -5 4 1 1597.37 1776.18 17.25 o -4 4 1 2254.32 2482.32 23.82 o -3 4 1 5739.77 6157.40 58.08 o -2 4 1 693.77 735.62 7.46 o -1 4 1 1284.60 1323.68 12.93 o 0 4 1 4424.58 4542.34 42.96 o 1 4 1 4175.27 4410.44 41.74 o 2 4 1 79.85 77.87 1.24 o 3 4 1 4287.13 4621.98 43.77 o 4 4 1 3276.51 3409.18 32.48 o 5 4 1 220.73 215.30 2.65 o 6 4 1 811.32 804.02 8.22 o 7 4 1 2029.19 2027.18 21.99 o 8 4 1 658.21 624.55 8.41 o 9 4 1 18.73 14.91 0.83 o 10 4 1 515.08 528.07 8.15 o 11 4 1 1621.58 1595.39 19.85 o 12 4 1 43.77 32.49 1.48 o 13 4 1 1103.86 1104.21 14.42 o 14 4 1 1169.18 1182.86 15.46 o 15 4 1 63.46 66.32 2.23 o 16 4 1 115.96 104.78 2.81 o 17 4 1 770.92 765.19 12.25 o 18 4 1 358.37 372.31 6.45 o 19 4 1 57.67 55.30 2.35 o 20 4 1 303.64 311.92 7.35 o -19 5 1 4.87 4.23 1.23 o -18 5 1 277.88 285.37 5.48 o -17 5 1 58.92 60.05 2.51 o -16 5 1 2.63 3.92 0.99 o -15 5 1 45.33 41.70 1.83 o -14 5 1 4.83 3.33 0.94 o -13 5 1 0.09 -0.08 0.73 o -12 5 1 138.75 123.27 2.87 o -11 5 1 452.53 424.00 6.46 o -10 5 1 139.29 128.44 4.32 o -9 5 1 1.35 4.04 0.92 o -8 5 1 8.00 8.56 1.07 o -7 5 1 147.71 165.98 3.85 o -6 5 1 17.39 15.93 0.72 o -5 5 1 607.42 644.57 6.82 o -4 5 1 131.25 169.41 2.30 o -3 5 1 1169.23 1438.00 14.21 o -2 5 1 593.37 664.32 6.94 o -1 5 1 294.58 293.79 3.20 o 0 5 1 6.23 7.10 0.49 o 1 5 1 13.36 12.77 0.61 o 2 5 1 9.20 9.91 0.56 o 3 5 1 62.46 73.78 1.33 o 4 5 1 310.34 335.13 3.97 o 5 5 1 48.46 48.02 1.07 o 6 5 1 101.11 90.38 3.45 o 7 5 1 27.80 27.83 1.39 o 8 5 1 17.46 16.26 0.91 o 9 5 1 136.04 129.96 2.77 o 10 5 1 540.87 539.69 8.81 o 11 5 1 763.44 733.60 10.10 o 12 5 1 0.85 0.82 0.78 o 13 5 1 630.13 596.53 8.71 o 14 5 1 20.27 18.26 1.70 o 15 5 1 91.12 88.01 2.63 o 16 5 1 5.15 4.52 1.10 o 17 5 1 0.33 0.42 0.93 o 18 5 1 91.51 96.76 2.99 o 19 5 1 304.17 313.26 6.02 o -18 6 1 94.10 87.33 2.91 o -17 6 1 119.64 127.13 3.43 o -16 6 1 117.82 129.65 4.84 o -15 6 1 89.16 92.41 2.74 o -14 6 1 174.42 177.13 4.71 o -13 6 1 681.06 718.19 10.28 o -12 6 1 340.90 340.73 5.72 o -11 6 1 64.26 61.89 3.00 o -10 6 1 1141.83 1184.54 15.34 o -9 6 1 805.55 784.95 9.49 o -8 6 1 2.69 3.82 0.77 o -7 6 1 367.30 357.70 5.47 o -6 6 1 978.80 953.24 20.14 o -5 6 1 190.76 202.61 3.07 o -4 6 1 1212.72 1247.69 21.53 o -3 6 1 1198.20 1200.22 21.20 o -2 6 1 265.00 244.75 3.14 o -1 6 1 56.19 49.33 1.16 o 0 6 1 380.20 315.50 3.78 o 1 6 1 1259.31 1273.65 11.84 o 2 6 1 29.36 31.90 0.96 o 3 6 1 705.31 677.62 12.88 o 4 6 1 736.59 707.65 7.57 o 5 6 1 32.40 31.01 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