#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213663.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_2213663_Fobs loop_ _publ_author_name 'S\'anchez Perucha, Alejandro' 'Bolte, Michael' _publ_section_title ; Decamethylferrocenium hexafluorophosphate ; _journal_coeditor_code AT2302 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1703 _journal_volume 63 _journal_year 2007 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.277 _cell_angle_gamma 90.000 _cell_length_a 14.1860 _cell_length_b 8.9579 _cell_length_c 8.9902 _exptl_crystal_F_000 490.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file at2302Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa686 (isostrukturell mit DIMJIS und DIMJIS01)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.85 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 17136.50 17138.04 9.26 o 4 0 0 6413.03 6058.76 141.05 o 6 0 0 4195.18 4005.36 58.14 o 8 0 0 11226.15 10809.54 50.40 o 10 0 0 1494.85 1418.57 17.66 o 12 0 0 72.39 76.74 9.90 o 14 0 0 193.72 209.11 19.74 o 16 0 0 604.90 644.09 48.99 o 1 1 0 1200.00 1204.17 1.73 o 3 1 0 4504.08 3856.84 31.65 o 5 1 0 28.62 33.10 2.70 o 7 1 0 2041.12 2115.62 20.84 o 9 1 0 312.81 346.26 7.25 o 11 1 0 42.37 38.76 5.19 o 13 1 0 308.09 314.42 8.30 o 15 1 0 204.61 196.56 8.37 o 0 2 0 9392.91 6813.08 77.65 o 2 2 0 8761.98 6867.56 169.36 o 4 2 0 1123.82 1001.95 30.55 o 6 2 0 372.15 310.66 7.11 o 8 2 0 1704.10 1552.40 17.51 o 10 2 0 1214.37 1177.44 23.09 o 12 2 0 309.93 341.64 8.47 o 14 2 0 377.76 376.00 9.00 o 1 3 0 298.08 325.68 9.95 o 3 3 0 2548.19 2244.29 25.54 o 5 3 0 514.21 461.75 10.89 o 7 3 0 240.63 237.99 8.19 o 9 3 0 1249.96 1154.22 33.48 o 11 3 0 676.55 704.95 17.89 o 13 3 0 127.50 143.61 9.70 o 15 3 0 102.84 118.46 9.04 o 0 4 0 6664.88 5460.83 123.58 o 2 4 0 5988.99 5423.34 339.52 o 4 4 0 2041.08 1898.11 30.16 o 6 4 0 321.26 251.61 15.26 o 8 4 0 997.89 1068.12 13.80 o 10 4 0 1747.52 1953.24 30.50 o 12 4 0 565.45 541.88 11.12 o 14 4 0 61.75 76.75 10.35 o 1 5 0 1740.53 1713.43 49.71 o 3 5 0 122.96 155.23 9.59 o 5 5 0 769.25 658.60 12.60 o 7 5 0 31.91 47.50 13.88 o 9 5 0 14.66 9.97 7.74 o 11 5 0 745.96 749.79 28.63 o 13 5 0 374.97 370.26 18.47 o 0 6 0 7951.33 7992.24 181.70 o 2 6 0 4265.52 4438.08 299.40 o 4 6 0 1899.36 1884.06 52.26 o 6 6 0 1151.70 1083.54 15.55 o 8 6 0 936.15 908.38 15.40 o 10 6 0 1364.09 1264.20 38.45 o 12 6 0 614.76 607.58 13.80 o 1 7 0 167.32 146.00 8.27 o 3 7 0 1.62 -0.32 8.49 o 5 7 0 21.87 25.92 8.79 o 7 7 0 130.29 148.88 10.88 o 9 7 0 746.75 758.19 24.66 o 11 7 0 221.77 224.85 10.36 o 0 8 0 1169.10 1317.59 40.45 o 2 8 0 1200.31 1279.17 72.62 o 4 8 0 356.64 356.73 14.70 o 6 8 0 89.37 111.64 12.05 o 8 8 0 665.42 656.71 14.56 o 10 8 0 718.14 679.72 35.55 o 1 9 0 38.62 58.75 10.55 o 3 9 0 213.32 227.03 13.20 o 5 9 0 94.27 97.26 12.24 o 7 9 0 76.63 68.61 12.71 o 0 10 0 1519.58 1947.61 44.44 o 2 10 0 806.37 903.02 19.86 o 4 10 0 256.97 256.89 14.38 o 6 10 0 350.38 389.29 17.23 o -16 0 1 964.48 1009.51 17.80 o -14 0 1 201.83 211.01 10.71 o -12 0 1 1413.39 1582.68 71.92 o -10 0 1 136.73 110.22 7.00 o -8 0 1 10898.97 10845.06 463.52 o -6 0 1 403.78 513.47 21.96 o -4 0 1 18209.68 16252.45 604.71 o -2 0 1 82.73 79.45 0.89 o 0 0 1 3258.90 3283.66 5.74 o 2 0 1 892.01 780.86 27.45 o 4 0 1 756.36 740.13 15.38 o 6 0 1 248.04 242.86 9.02 o 8 0 1 23.79 23.01 6.32 o 10 0 1 519.28 467.53 12.55 o 12 0 1 236.55 258.77 10.61 o 14 0 1 15.86 10.19 9.25 o -15 1 1 1051.18 1128.11 13.32 o -13 1 1 100.74 112.04 6.71 o -11 1 1 254.98 247.00 7.31 o -9 1 1 5450.86 5261.10 62.81 o -7 1 1 4081.71 3805.83 37.36 o -5 1 1 402.60 518.15 9.37 o -3 1 1 2210.62 1986.10 57.03 o -1 1 1 32706.43 32710.39 12.79 o 1 1 1 13953.32 12354.81 114.64 o 3 1 1 4407.27 3876.10 30.92 o 5 1 1 6187.16 5283.45 42.80 o 7 1 1 5288.42 5028.20 99.80 o 9 1 1 1751.61 1830.59 28.09 o 11 1 1 581.27 661.55 9.41 o 13 1 1 371.89 390.61 18.85 o 15 1 1 331.38 329.50 17.92 o -16 2 1 168.02 155.62 9.32 o -14 2 1 121.48 140.04 8.51 o -12 2 1 120.85 128.60 6.74 o -10 2 1 248.54 250.72 6.71 o -8 2 1 1480.94 1465.03 17.20 o -6 2 1 5720.60 5067.88 128.35 o -4 2 1 4261.09 3741.61 139.60 o -2 2 1 401.22 350.94 40.49 o 0 2 1 65.79 32.60 8.39 o 2 2 1 1597.28 1432.24 22.10 o 4 2 1 1190.18 1142.34 15.18 o 6 2 1 313.89 289.43 7.34 o 8 2 1 1.75 7.98 4.45 o 10 2 1 15.96 13.81 6.75 o 12 2 1 953.52 967.31 16.50 o 14 2 1 580.63 581.97 10.67 o -15 3 1 158.53 174.63 8.87 o -13 3 1 175.38 179.33 7.40 o -11 3 1 1252.14 1271.51 17.61 o -9 3 1 849.26 729.05 18.23 o -7 3 1 182.64 170.55 5.70 o -5 3 1 371.35 371.04 20.23 o -3 3 1 3.71 7.20 3.39 o -1 3 1 1775.60 1644.46 49.28 o 1 3 1 13723.15 12783.30 862.22 o 3 3 1 1971.21 1921.54 22.63 o 5 3 1 522.19 496.62 9.75 o 7 3 1 2080.65 1876.49 16.69 o 9 3 1 1164.63 1144.95 32.95 o 11 3 1 449.23 449.64 22.16 o 13 3 1 512.68 551.59 12.65 o -14 4 1 45.96 59.76 10.29 o -12 4 1 224.63 229.26 8.78 o -10 4 1 147.82 161.04 7.00 o -8 4 1 443.17 410.96 16.11 o -6 4 1 3157.39 2890.56 41.08 o -4 4 1 1848.70 1770.10 44.18 o -2 4 1 547.54 559.54 17.35 o 0 4 1 109.57 132.36 8.32 o 2 4 1 1939.48 1816.18 70.51 o 4 4 1 633.61 599.39 27.63 o 6 4 1 112.07 138.51 6.56 o 8 4 1 18.93 13.43 5.95 o 10 4 1 422.30 446.53 10.85 o 12 4 1 614.38 567.56 10.90 o 14 4 1 66.44 53.57 9.68 o -13 5 1 937.85 1007.01 15.56 o -11 5 1 1199.90 1203.96 43.73 o -9 5 1 538.73 495.73 40.00 o -7 5 1 650.23 615.33 12.23 o -5 5 1 2699.31 2525.43 127.26 o -3 5 1 5441.99 5113.26 247.87 o -1 5 1 3419.47 2928.36 166.65 o 1 5 1 3134.11 2870.63 166.34 o 3 5 1 7960.31 7475.17 282.98 o 5 5 1 3966.17 4108.35 137.18 o 7 5 1 751.53 762.77 42.86 o 9 5 1 1036.03 1047.69 22.24 o 11 5 1 1154.99 1212.92 31.42 o 13 5 1 227.12 260.64 12.72 o -12 6 1 47.02 64.46 9.90 o -10 6 1 49.96 37.46 7.60 o -8 6 1 245.49 235.72 9.33 o -6 6 1 403.97 366.96 10.88 o -4 6 1 48.73 43.41 7.24 o -2 6 1 169.61 181.98 11.57 o 0 6 1 305.96 303.88 10.34 o 2 6 1 73.17 75.56 7.04 o 4 6 1 49.90 53.31 8.13 o 6 6 1 425.38 416.01 12.54 o 8 6 1 10.14 13.77 10.97 o 10 6 1 603.29 575.81 12.93 o 12 6 1 59.86 68.51 8.69 o -11 7 1 337.92 318.50 17.57 o -9 7 1 1100.38 1136.78 81.93 o -7 7 1 1022.41 1064.91 63.85 o -5 7 1 287.01 275.91 9.58 o -3 7 1 267.17 294.18 20.92 o -1 7 1 2097.38 2125.95 79.14 o 1 7 1 4777.56 4862.59 236.21 o 3 7 1 1764.54 1847.21 21.43 o 5 7 1 121.88 124.43 8.75 o 7 7 1 826.18 754.37 13.87 o 9 7 1 2192.77 2025.19 65.43 o 11 7 1 355.61 337.57 13.73 o -10 8 1 168.71 170.10 21.01 o -8 8 1 300.07 299.36 13.53 o -6 8 1 736.68 714.62 28.73 o -4 8 1 364.60 374.97 34.38 o -2 8 1 3.24 7.63 8.12 o 0 8 1 320.17 339.96 13.76 o 2 8 1 675.56 669.82 22.37 o 4 8 1 3.63 2.95 10.46 o 6 8 1 1.40 -0.89 11.41 o 8 8 1 332.11 319.56 15.38 o 10 8 1 176.83 180.98 16.43 o -9 9 1 233.43 250.92 15.04 o -7 9 1 203.72 219.57 14.00 o -5 9 1 368.11 365.13 18.36 o -3 9 1 274.52 269.05 19.38 o -1 9 1 475.68 594.33 18.65 o 1 9 1 1026.83 1152.08 64.70 o 3 9 1 534.05 530.75 15.64 o 5 9 1 335.14 339.82 14.59 o 7 9 1 595.13 589.23 15.05 o -6 10 1 95.48 93.12 11.14 o -4 10 1 1.06 -0.76 12.26 o -2 10 1 6.63 14.42 11.19 o 0 10 1 58.73 82.39 13.30 o 2 10 1 19.78 17.66 17.85 o 4 10 1 1.15 -7.50 13.88 o -16 0 2 2839.26 2947.78 103.80 o -14 0 2 465.45 527.87 14.27 o -12 0 2 37.85 42.60 6.87 o -10 0 2 4730.51 4487.47 83.15 o -8 0 2 6153.64 6003.00 38.19 o -6 0 2 404.90 358.66 10.69 o -4 0 2 3296.07 3071.27 71.67 o -2 0 2 8407.92 9094.81 138.23 o 0 0 2 8914.13 8941.33 9.46 o 2 0 2 12034.12 11808.40 10.87 o 4 0 2 4532.74 4429.46 48.38 o 6 0 2 4142.41 3944.67 42.43 o 8 0 2 5391.35 5544.88 47.78 o 10 0 2 2031.38 2264.80 30.75 o 12 0 2 201.28 233.45 16.97 o 14 0 2 196.97 214.54 19.85 o -15 1 2 458.58 494.77 16.18 o -13 1 2 234.18 230.00 7.02 o -11 1 2 119.06 117.26 5.41 o -9 1 2 1294.98 1404.35 47.29 o -7 1 2 2451.21 2463.91 29.11 o -5 1 2 1014.04 977.02 13.46 o -3 1 2 1146.05 1238.95 29.50 o -1 1 2 23.53 8.62 2.51 o 1 1 2 7.64 8.30 0.21 o 3 1 2 438.03 412.63 14.91 o 5 1 2 48.12 47.32 5.82 o 7 1 2 197.12 239.63 10.51 o 9 1 2 45.71 38.01 5.80 o 11 1 2 263.80 270.93 11.10 o 13 1 2 136.57 137.34 10.29 o -16 2 2 393.84 400.90 10.84 o -14 2 2 823.60 842.55 21.80 o -12 2 2 1419.32 1466.08 13.34 o -10 2 2 904.84 884.40 15.71 o -8 2 2 277.63 252.09 8.64 o -6 2 2 147.40 109.45 4.64 o -4 2 2 1562.92 1528.50 41.58 o -2 2 2 6600.47 6528.47 316.93 o 0 2 2 356.72 447.83 19.50 o 2 2 2 147.67 196.17 10.65 o 4 2 2 5500.45 5511.07 384.18 o 6 2 2 7394.60 7369.84 151.79 o 8 2 2 914.62 871.84 16.95 o 10 2 2 275.06 260.66 8.72 o 12 2 2 956.68 966.06 16.44 o 14 2 2 385.51 424.92 38.19 o -15 3 2 132.50 155.24 8.52 o -13 3 2 215.91 237.52 7.28 o -11 3 2 5.47 7.33 5.57 o -9 3 2 280.13 224.07 9.77 o -7 3 2 5444.49 5365.99 211.47 o -5 3 2 5040.13 4862.33 209.12 o -3 3 2 299.07 303.92 16.09 o -1 3 2 2066.26 2264.68 63.41 o 1 3 2 2414.29 2410.80 167.80 o 3 3 2 1706.22 1748.67 29.16 o 5 3 2 609.37 660.66 20.06 o 7 3 2 72.23 84.92 5.78 o 9 3 2 1.62 2.14 5.65 o 11 3 2 973.83 974.88 21.29 o 13 3 2 242.37 254.85 14.09 o -14 4 2 995.20 1012.21 23.55 o -12 4 2 1467.65 1424.11 28.03 o -10 4 2 392.29 362.66 19.41 o -8 4 2 315.13 363.90 16.08 o -6 4 2 1480.33 1619.73 35.02 o -4 4 2 1852.91 1797.36 134.79 o -2 4 2 809.28 627.34 33.59 o 0 4 2 602.26 492.23 30.03 o 2 4 2 2429.61 2649.84 272.35 o 4 4 2 4367.63 4295.98 262.38 o 6 4 2 2458.00 2380.05 34.51 o 8 4 2 1029.45 1018.14 15.84 o 10 4 2 879.84 957.71 20.99 o 12 4 2 597.48 625.19 14.58 o -13 5 2 175.94 184.60 9.46 o -11 5 2 40.84 35.44 8.06 o -9 5 2 45.79 63.36 6.71 o -7 5 2 125.92 125.86 6.68 o -5 5 2 1799.52 1906.22 65.80 o -3 5 2 571.35 519.95 17.18 o -1 5 2 733.20 803.58 67.21 o 1 5 2 4.72 11.38 6.38 o 3 5 2 561.93 527.64 30.63 o 5 5 2 42.56 44.55 5.42 o 7 5 2 98.78 112.47 8.29 o 9 5 2 40.90 39.19 7.45 o 11 5 2 26.28 34.37 8.86 o -14 6 2 552.55 523.72 12.97 o -12 6 2 817.39 819.52 14.75 o -10 6 2 885.05 907.86 14.97 o -8 6 2 727.60 685.88 27.55 o -6 6 2 1456.42 1426.12 52.51 o -4 6 2 2242.55 2278.43 138.51 o -2 6 2 1105.43 1084.34 83.12 o 0 6 2 2460.48 2488.06 221.43 o 2 6 2 4597.48 4464.52 73.88 o 4 6 2 1506.60 1593.32 40.69 o 6 6 2 1263.78 1349.73 24.14 o 8 6 2 2678.88 2596.85 80.53 o 10 6 2 760.19 738.42 32.85 o -11 7 2 60.13 51.80 9.56 o -9 7 2 138.41 179.89 11.16 o -7 7 2 1557.79 1502.69 86.60 o -5 7 2 497.84 488.19 24.49 o -3 7 2 194.13 175.24 9.27 o -1 7 2 84.11 66.41 7.19 o 1 7 2 1846.05 1557.20 24.00 o 3 7 2 103.59 87.45 11.54 o 5 7 2 492.94 491.92 37.77 o 7 7 2 26.22 40.43 10.24 o 9 7 2 545.88 577.07 24.57 o -10 8 2 97.81 98.34 12.89 o -8 8 2 491.46 494.57 13.43 o -6 8 2 671.03 681.72 47.33 o -4 8 2 33.06 43.34 8.67 o -2 8 2 160.15 187.71 10.26 o 0 8 2 1134.22 1164.70 96.75 o 2 8 2 562.83 508.89 17.01 o 4 8 2 237.14 268.36 14.19 o 6 8 2 740.20 713.28 19.40 o 8 8 2 895.24 821.47 15.32 o -9 9 2 76.43 56.10 13.38 o -7 9 2 438.26 439.90 14.99 o -5 9 2 280.23 276.89 13.82 o -3 9 2 135.33 154.64 11.35 o -1 9 2 372.93 437.35 19.96 o 1 9 2 206.67 213.67 14.91 o 3 9 2 34.16 35.67 15.20 o 5 9 2 73.89 69.21 18.07 o 7 9 2 58.71 59.76 19.31 o -6 10 2 342.89 339.38 43.55 o -4 10 2 284.00 283.05 21.72 o -2 10 2 416.92 471.78 24.08 o 0 10 2 536.26 559.23 20.45 o 2 10 2 660.12 623.74 25.31 o 4 10 2 630.51 702.31 27.47 o -16 0 3 550.74 537.72 23.66 o -14 0 3 82.82 79.56 21.04 o -12 0 3 229.71 216.61 9.60 o -10 0 3 12.35 15.87 5.59 o -8 0 3 444.66 408.88 11.31 o -6 0 3 627.08 707.27 14.61 o -4 0 3 699.27 884.20 31.47 o -2 0 3 1309.63 1338.04 28.80 o 0 0 3 8221.77 8366.74 9.15 o 2 0 3 2981.50 3015.77 5.50 o 4 0 3 1155.60 1144.83 24.03 o 6 0 3 878.45 914.74 19.87 o 8 0 3 96.93 90.40 9.17 o 10 0 3 591.56 547.33 18.98 o 12 0 3 132.70 120.07 18.49 o -15 1 3 590.82 609.17 19.12 o -13 1 3 1264.25 1311.98 28.77 o -11 1 3 3210.98 3107.91 65.78 o -9 1 3 1912.83 1827.90 43.60 o -7 1 3 930.77 949.51 24.11 o -5 1 3 3761.75 4005.39 106.95 o -3 1 3 5989.67 6492.15 175.02 o -1 1 3 2943.34 3396.44 45.31 o 1 1 3 879.96 897.76 2.11 o 3 1 3 2447.60 2245.66 32.19 o 5 1 3 4395.47 4069.75 30.04 o 7 1 3 2469.45 2525.18 22.16 o 9 1 3 1186.65 1239.21 28.77 o 11 1 3 998.94 1009.43 47.47 o 13 1 3 418.82 429.42 13.22 o -16 2 3 71.33 75.35 8.31 o -14 2 3 22.23 44.08 6.92 o -12 2 3 30.92 37.05 5.95 o -10 2 3 407.67 377.94 14.50 o -8 2 3 436.06 425.39 9.08 o -6 2 3 101.45 125.81 5.64 o -4 2 3 2820.21 3226.90 72.72 o -2 2 3 9079.26 9607.53 187.94 o 0 2 3 1441.05 1503.84 30.38 o 2 2 3 1459.96 1469.70 26.33 o 4 2 3 1545.78 1760.85 27.10 o 6 2 3 1.73 -1.11 4.98 o 8 2 3 3.35 9.21 5.86 o 10 2 3 432.98 446.12 31.08 o 12 2 3 134.85 130.21 9.54 o -15 3 3 905.21 966.43 18.31 o -13 3 3 1440.14 1422.66 21.81 o -11 3 3 964.53 950.05 21.74 o -9 3 3 780.60 725.71 25.17 o -7 3 3 429.48 405.25 10.03 o -5 3 3 863.35 843.36 34.32 o -3 3 3 2015.60 2094.72 92.80 o -1 3 3 98.64 165.96 8.19 o 1 3 3 98.47 151.55 14.71 o 3 3 3 2771.51 3114.69 36.37 o 5 3 3 2266.47 2526.75 78.65 o 7 3 3 320.28 339.82 11.50 o 9 3 3 963.83 905.80 16.45 o 11 3 3 1233.81 1233.34 32.42 o 13 3 3 344.02 337.68 14.09 o -14 4 3 230.19 247.68 9.15 o -12 4 3 30.63 26.72 5.64 o -10 4 3 18.50 30.14 5.05 o -8 4 3 238.23 244.98 11.18 o -6 4 3 1525.06 1464.32 88.11 o -4 4 3 1058.72 1376.14 73.59 o -2 4 3 276.27 331.73 15.68 o 0 4 3 894.31 845.61 95.48 o 2 4 3 2217.72 2368.93 232.23 o 4 4 3 441.17 400.80 15.06 o 6 4 3 59.91 57.95 7.07 o 8 4 3 2.31 -4.82 9.29 o 10 4 3 221.91 231.56 12.43 o 12 4 3 195.97 190.05 12.21 o -15 5 3 325.18 325.12 10.56 o -13 5 3 2115.03 2174.81 57.90 o -11 5 3 1962.31 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