#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215407.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_2215407_Fobs loop_ _publ_author_name 'Imhof, Wolfgang' 'Klettke, Thomas' 'Walther, Dirk' _publ_section_title ; \m-[Bis(3,3-dimethylbut-1-ynyl)diphenylsilane]bis[(cycloocta-1,5-diene)nickel(II)](Ni{---Ni}) ; _journal_coeditor_code CF2141 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2567 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.680 _cell_angle_gamma 90.000 _cell_length_a 10.1670 _cell_length_b 9.6170 _cell_length_c 18.1100 _exptl_crystal_F_000 723.95 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file cf2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tt411 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.78 _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' 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 0 -12 0 274.31 269.70 15.23 o 1 -12 0 93.62 102.30 13.09 o 2 -12 0 260.15 223.04 15.46 o 3 -12 0 178.00 191.10 14.91 o 1 -11 0 65.03 70.74 10.52 o 2 -11 0 2.60 -9.00 9.00 o 3 -11 0 267.73 252.63 13.02 o 4 -11 0 0.11 13.44 20.48 o 5 -11 0 71.37 54.41 12.88 o 6 -11 0 324.76 344.79 16.81 o 0 -10 0 49.35 53.45 8.51 o 1 -10 0 329.24 333.66 11.81 o 2 -10 0 919.84 948.42 27.89 o 3 -10 0 109.96 126.73 10.44 o 4 -10 0 357.03 357.31 13.05 o 5 -10 0 361.47 361.41 13.53 o 6 -10 0 688.12 711.11 21.28 o 7 -10 0 61.00 64.02 13.29 o 1 -9 0 252.78 235.12 9.92 o 2 -9 0 162.02 176.48 9.45 o 3 -9 0 1410.28 1387.18 29.72 o 4 -9 0 203.35 219.83 10.55 o 5 -9 0 213.58 214.44 11.37 o 6 -9 0 285.08 283.69 12.71 o 7 -9 0 960.47 932.55 31.62 o 8 -9 0 1.56 -22.51 23.74 o 9 -9 0 21.63 23.02 12.84 o 0 -8 0 253.83 251.60 8.90 o 1 -8 0 737.30 732.55 21.01 o 2 -8 0 1599.77 1500.25 40.09 o 3 -8 0 344.28 348.41 10.46 o 4 -8 0 85.17 93.76 8.35 o 5 -8 0 66.46 58.45 8.41 o 6 -8 0 989.50 959.75 28.06 o 7 -8 0 43.46 76.10 10.16 o 8 -8 0 187.12 164.66 12.17 o 9 -8 0 72.58 67.70 13.31 o 10 -8 0 52.96 78.75 14.16 o 1 -7 0 1887.08 1935.57 39.85 o 2 -7 0 240.42 265.47 8.43 o 3 -7 0 403.21 394.52 13.71 o 4 -7 0 575.30 592.84 16.28 o 5 -7 0 379.33 365.11 11.13 o 6 -7 0 211.38 191.70 9.85 o 7 -7 0 1212.08 1254.00 29.79 o 8 -7 0 474.86 467.43 13.52 o 9 -7 0 95.56 79.33 11.34 o 10 -7 0 310.40 310.83 16.73 o 0 -6 0 2882.82 2896.44 42.94 o 1 -6 0 1042.54 1133.33 28.31 o 2 -6 0 2258.30 2440.11 40.49 o 3 -6 0 2582.40 2647.83 43.28 o 4 -6 0 3168.26 3152.56 49.65 o 5 -6 0 154.99 173.91 8.53 o 6 -6 0 825.77 900.57 23.94 o 7 -6 0 598.43 614.03 18.17 o 8 -6 0 297.22 289.54 11.37 o 9 -6 0 328.85 356.91 13.03 o 10 -6 0 297.23 291.37 13.99 o 11 -6 0 19.25 23.86 12.53 o 1 -5 0 876.31 853.94 22.69 o 2 -5 0 140.39 140.69 5.12 o 3 -5 0 2006.92 2146.94 35.98 o 4 -5 0 1554.60 1672.83 34.41 o 5 -5 0 1283.24 1262.40 33.72 o 6 -5 0 211.88 180.52 8.70 o 7 -5 0 428.65 431.32 13.44 o 8 -5 0 529.02 537.48 17.50 o 9 -5 0 568.57 557.16 16.80 o 10 -5 0 535.06 532.50 15.93 o 11 -5 0 314.64 305.15 15.44 o 12 -5 0 168.24 154.84 15.57 o 0 -4 0 3503.42 3779.12 38.45 o 1 -4 0 1370.81 1544.84 26.28 o 2 -4 0 2049.56 1996.77 29.87 o 3 -4 0 1126.96 1180.27 25.93 o 4 -4 0 2635.69 2573.99 38.29 o 5 -4 0 2140.37 2102.20 37.58 o 6 -4 0 850.23 815.93 19.71 o 7 -4 0 280.80 265.47 9.14 o 8 -4 0 467.41 445.31 12.74 o 9 -4 0 203.41 204.75 10.19 o 10 -4 0 276.86 308.93 12.13 o 11 -4 0 104.19 120.74 11.62 o 12 -4 0 121.52 120.26 14.66 o 1 -3 0 5383.38 5609.94 40.38 o 2 -3 0 607.70 614.03 16.57 o 3 -3 0 616.14 618.31 12.87 o 4 -3 0 1595.75 1629.02 29.59 o 5 -3 0 1871.70 1819.70 33.12 o 6 -3 0 421.96 390.24 10.22 o 7 -3 0 346.94 345.19 9.22 o 8 -3 0 198.13 215.69 9.19 o 9 -3 0 1308.58 1244.08 28.91 o 10 -3 0 544.98 512.29 17.08 o 11 -3 0 264.40 241.78 13.42 o 12 -3 0 183.84 203.21 14.76 o 0 -2 0 11320.58 11898.89 47.05 o 1 -2 0 6456.01 6735.53 37.17 o 2 -2 0 4400.84 4644.33 35.28 o 3 -2 0 6385.40 6350.05 44.68 o 4 -2 0 3712.46 3837.68 40.08 o 5 -2 0 1488.94 1434.15 28.58 o 6 -2 0 189.46 181.97 6.10 o 7 -2 0 442.27 452.63 11.46 o 8 -2 0 818.31 823.34 22.89 o 9 -2 0 209.17 217.60 9.86 o 10 -2 0 584.68 606.04 20.17 o 11 -2 0 61.91 68.77 10.73 o 12 -2 0 239.38 247.85 15.28 o 2 -1 0 19825.42 19780.78 60.66 o 3 -1 0 2077.79 2106.16 25.73 o 4 -1 0 1228.39 1491.07 25.81 o 5 -1 0 2140.07 1978.50 32.62 o 6 -1 0 615.35 612.42 16.01 o 7 -1 0 238.35 235.45 7.28 o 8 -1 0 718.82 723.82 21.46 o 9 -1 0 1534.90 1451.36 41.91 o 10 -1 0 168.63 185.77 10.58 o 11 -1 0 300.65 278.63 12.60 o 12 -1 0 451.65 434.01 15.72 o 13 -1 0 270.99 322.34 17.42 o 2 0 0 17.30 25.46 2.40 o 3 0 0 3377.44 3058.82 29.82 o 4 0 0 9955.84 9852.26 59.94 o 5 0 0 27.84 32.29 4.29 o 6 0 0 15.11 28.25 4.70 o 7 0 0 1331.59 1231.18 32.53 o 8 0 0 1899.27 1956.50 43.88 o 9 0 0 89.56 87.21 8.86 o 10 0 0 93.69 98.21 9.62 o 11 0 0 182.09 198.62 11.55 o 12 0 0 107.06 96.50 12.50 o 13 0 0 562.67 567.90 20.05 o -3 -12 1 58.04 65.06 13.22 o -2 -12 1 128.22 147.16 13.87 o -1 -12 1 56.07 18.51 23.57 o 0 -12 1 58.54 59.98 14.44 o 1 -12 1 23.36 -13.67 21.37 o 2 -12 1 103.25 96.29 13.96 o 3 -12 1 80.24 54.56 13.22 o -6 -11 1 295.08 258.14 16.29 o -5 -11 1 51.26 44.13 12.74 o -4 -11 1 50.55 17.50 22.01 o -3 -11 1 91.10 94.60 11.12 o -2 -11 1 392.42 408.35 13.94 o -1 -11 1 188.18 185.18 11.44 o 0 -11 1 39.86 43.47 6.98 o 1 -11 1 488.71 457.70 14.30 o 2 -11 1 361.25 370.48 13.28 o 3 -11 1 4.20 -23.38 23.38 o 4 -11 1 12.36 18.05 10.91 o 5 -11 1 211.52 201.68 15.31 o 6 -11 1 189.02 186.06 15.30 o -7 -10 1 393.01 406.17 16.95 o -6 -10 1 59.65 54.72 12.60 o -5 -10 1 209.34 218.88 12.44 o -4 -10 1 90.68 94.81 10.08 o -3 -10 1 918.03 903.80 28.52 o -2 -10 1 25.29 32.66 8.76 o -1 -10 1 711.36 700.79 20.56 o 0 -10 1 3.02 6.92 9.06 o 1 -10 1 314.19 313.87 11.46 o 2 -10 1 490.07 478.68 14.63 o 3 -10 1 368.40 341.20 12.35 o 4 -10 1 25.39 -4.65 14.23 o 5 -10 1 110.94 140.18 11.49 o 6 -10 1 810.26 823.34 25.37 o 7 -10 1 306.53 310.46 15.96 o -9 -9 1 30.33 16.70 12.43 o -8 -9 1 49.57 48.52 12.77 o -7 -9 1 86.24 67.16 11.49 o -6 -9 1 718.23 740.75 22.30 o -5 -9 1 110.95 120.97 10.44 o -4 -9 1 26.59 44.56 8.35 o -3 -9 1 455.03 481.52 14.67 o -2 -9 1 1257.49 1271.61 28.45 o -1 -9 1 440.04 448.06 13.70 o 0 -9 1 82.52 91.60 6.17 o 1 -9 1 835.00 836.38 23.70 o 2 -9 1 994.98 933.22 25.70 o 3 -9 1 63.28 58.94 8.28 o 4 -9 1 47.97 64.18 8.99 o 5 -9 1 478.37 489.60 13.36 o 6 -9 1 777.75 780.59 22.89 o 7 -9 1 133.79 134.37 12.00 o 8 -9 1 15.20 16.27 22.70 o 9 -9 1 116.26 120.74 15.16 o -10 -8 1 97.50 95.02 14.93 o -9 -8 1 94.89 85.80 13.78 o -8 -8 1 235.68 241.45 13.07 o -7 -8 1 684.30 692.83 21.57 o -6 -8 1 162.32 160.81 10.66 o -5 -8 1 4.49 14.08 7.20 o -4 -8 1 376.92 375.48 12.12 o -3 -8 1 486.07 497.26 13.94 o -2 -8 1 848.97 834.51 23.05 o -1 -8 1 355.17 348.00 10.86 o 0 -8 1 186.32 200.94 5.94 o 1 -8 1 23.72 25.91 6.70 o 2 -8 1 273.47 257.45 9.35 o 3 -8 1 1029.28 1031.88 24.94 o 4 -8 1 89.63 82.04 8.40 o 5 -8 1 18.36 -17.59 17.59 o 6 -8 1 647.12 648.15 19.22 o 7 -8 1 860.29 855.20 28.38 o 8 -8 1 57.04 53.29 10.71 o 9 -8 1 21.37 -6.58 18.10 o 10 -8 1 349.67 330.13 17.24 o -10 -7 1 218.38 225.31 15.53 o -9 -7 1 51.63 14.73 20.62 o -8 -7 1 131.78 133.62 10.96 o -7 -7 1 1110.41 1115.25 28.81 o -6 -7 1 786.46 760.23 23.79 o -5 -7 1 713.53 712.84 22.45 o -4 -7 1 810.53 827.06 22.32 o -3 -7 1 1887.87 1947.92 42.84 o -2 -7 1 995.41 963.10 21.42 o -1 -7 1 358.03 367.16 12.81 o 0 -7 1 1181.34 1270.36 23.44 o 1 -7 1 2255.80 2400.85 43.32 o 2 -7 1 1009.58 988.70 22.38 o 3 -7 1 259.28 248.53 8.84 o 4 -7 1 476.44 453.09 15.15 o 5 -7 1 561.51 553.60 16.74 o 6 -7 1 42.20 43.13 7.93 o 7 -7 1 573.55 558.18 16.30 o 8 -7 1 11.53 10.05 8.27 o 9 -7 1 208.50 211.91 12.24 o 10 -7 1 120.46 108.28 13.92 o -11 -6 1 272.76 275.04 16.09 o -10 -6 1 242.99 230.52 13.43 o -9 -6 1 488.90 445.31 15.48 o -8 -6 1 474.26 487.22 12.85 o -7 -6 1 336.43 345.59 11.22 o -6 -6 1 37.13 24.71 7.83 o -5 -6 1 191.03 172.22 8.21 o -4 -6 1 952.68 961.09 22.07 o -3 -6 1 1375.82 1430.90 33.45 o -2 -6 1 1093.89 1182.49 30.41 o -1 -6 1 1873.66 1995.80 36.62 o 0 -6 1 463.44 473.07 9.95 o 1 -6 1 2234.97 2280.86 39.14 o 2 -6 1 892.20 931.24 19.08 o 3 -6 1 1180.15 1158.87 30.84 o 4 -6 1 3261.44 3253.87 50.44 o 5 -6 1 1994.11 1987.15 43.27 o 6 -6 1 356.32 365.51 11.55 o 7 -6 1 331.75 328.18 10.55 o 8 -6 1 772.27 779.99 25.30 o 9 -6 1 257.67 272.90 12.12 o 10 -6 1 447.98 438.96 14.91 o 11 -6 1 461.60 467.43 18.19 o -12 -5 1 109.81 94.39 15.29 o -11 -5 1 18.12 1.28 10.10 o -10 -5 1 193.13 183.72 11.99 o -9 -5 1 13.43 -22.02 22.02 o -8 -5 1 832.56 820.86 24.09 o -7 -5 1 101.50 105.16 8.41 o -6 -5 1 748.34 781.79 21.10 o -5 -5 1 646.14 683.77 19.17 o -4 -5 1 2503.87 2590.43 42.81 o -3 -5 1 2197.24 2256.21 37.91 o -2 -5 1 2593.74 2531.51 37.98 o -1 -5 1 1478.40 1603.88 30.23 o 0 -5 1 3068.26 3258.34 47.39 o 1 -5 1 667.19 654.21 14.34 o 2 -5 1 970.96 969.80 25.52 o 3 -5 1 2153.92 2327.45 38.50 o 4 -5 1 1186.09 1115.25 28.81 o 5 -5 1 1822.36 1859.48 39.06 o 6 -5 1 1018.21 1039.52 22.94 o 7 -5 1 263.43 283.33 9.80 o 8 -5 1 250.55 244.81 10.13 o 9 -5 1 594.83 549.04 15.16 o 10 -5 1 145.07 157.81 11.65 o 11 -5 1 92.73 75.72 13.33 o -12 -4 1 38.17 43.98 13.01 o -11 -4 1 98.37 100.79 11.69 o -10 -4 1 702.89 673.10 21.27 o -9 -4 1 770.61 749.57 19.49 o -8 -4 1 34.05 41.30 7.90 o -7 -4 1 639.57 682.64 20.85 o -6 -4 1 1665.17 1625.54 37.39 o -5 -4 1 2177.27 2131.97 38.84 o -4 -4 1 212.50 224.00 6.78 o -3 -4 1 1941.02 1991.95 32.73 o -2 -4 1 103.23 113.73 4.60 o -1 -4 1 1637.68 1731.56 27.82 o 0 -4 1 344.40 412.76 8.76 o 1 -4 1 875.85 799.99 19.52 o 2 -4 1 1155.44 1224.38 24.91 o 3 -4 1 3228.04 3299.54 40.88 o 4 -4 1 1128.85 1193.64 27.57 o 5 -4 1 359.25 349.21 8.87 o 6 -4 1 1527.52 1471.98 34.75 o 7 -4 1 790.00 843.88 21.93 o 8 -4 1 1106.40 1062.58 26.01 o 9 -4 1 489.21 474.92 13.63 o 10 -4 1 1161.57 1131.87 30.48 o 11 -4 1 87.78 104.72 12.14 o 12 -4 1 369.32 394.52 17.14 o -12 -3 1 320.91 317.71 16.53 o -11 -3 1 3.55 2.65 6.60 o -10 -3 1 416.93 417.55 12.78 o -9 -3 1 167.85 173.63 9.94 o -8 -3 1 996.69 944.45 23.86 o -7 -3 1 120.89 116.97 7.00 o -6 -3 1 1318.41 1294.02 31.81 o -5 -3 1 3271.02 3158.61 43.64 o -4 -3 1 5084.25 5128.09 49.42 o -3 -3 1 418.24 418.43 11.46 o -2 -3 1 934.39 963.76 19.42 o -1 -3 1 5036.32 5452.75 41.41 o 0 -3 1 8267.99 9203.06 63.10 o 1 -3 1 2315.44 2590.43 28.53 o 2 -3 1 831.81 850.79 18.87 o 3 -3 1 4614.86 4796.94 44.81 o 4 -3 1 2028.51 1971.79 32.56 o 5 -3 1 819.72 875.50 24.24 o 6 -3 1 337.78 338.80 9.92 o 7 -3 1 412.60 419.31 11.92 o 8 -3 1 83.37 92.10 8.28 o 9 -3 1 479.78 465.10 14.88 o 10 -3 1 148.16 161.36 10.95 o 11 -3 1 59.71 63.67 11.19 o 12 -3 1 63.78 42.56 13.08 o -13 -2 1 413.21 439.42 19.44 o -12 -2 1 104.61 102.09 14.38 o -11 -2 1 265.81 292.85 12.55 o -10 -2 1 589.53 631.25 19.51 o -9 -2 1 2271.45 2112.10 49.56 o -8 -2 1 371.94 370.90 11.21 o -7 -2 1 133.56 124.08 6.72 o -6 -2 1 865.49 831.41 18.03 o -5 -2 1 2032.34 1966.05 33.46 o -4 -2 1 2138.59 2211.36 31.44 o -3 -2 1 729.37 696.23 17.07 o -2 -2 1 3804.73 3967.01 32.60 o -1 -2 1 420.16 420.20 11.50 o 0 -2 1 419.18 467.20 7.91 o 1 -2 1 5095.94 5324.53 33.05 o 2 -2 1 1049.42 1154.48 18.31 o 3 -2 1 116.05 135.88 4.78 o 4 -2 1 1905.57 1966.05 29.64 o 5 -2 1 1005.39 943.12 24.51 o 6 -2 1 84.00 85.60 5.58 o 7 -2 1 166.26 148.47 6.84 o 8 -2 1 570.96 537.98 17.01 o 9 -2 1 830.63 799.99 23.79 o 10 -2 1 219.83 238.43 11.33 o 11 -2 1 522.35 526.54 16.33 o 12 -2 1 286.94 290.27 15.80 o -13 -1 1 75.68 86.60 14.45 o -12 -1 1 101.22 103.39 12.28 o -11 -1 1 136.77 139.41 11.45 o -10 -1 1 390.26 372.56 12.07 o -9 -1 1 294.81 298.04 10.80 o -8 -1 1 1109.20 1108.77 24.42 o -7 -1 1 774.32 728.47 19.21 o -6 -1 1 242.98 246.49 7.79 o -5 -1 1 2616.76 2665.61 37.86 o -4 -1 1 6961.40 6799.40 51.57 o -3 -1 1 334.36 305.91 8.30 o -2 -1 1 57.82 52.98 2.83 o 1 -1 1 1197.41 1214.59 13.53 o 2 -1 1 2493.04 2590.43 24.15 o 3 -1 1 2504.69 2464.67 27.84 o 4 -1 1 3097.67 3184.13 35.29 o 5 -1 1 740.51 853.94 22.69 o 6 -1 1 25.68 38.17 4.93 o 7 -1 1 1063.34 925.98 21.00 o 8 -1 1 225.32 200.15 9.15 o 9 -1 1 790.25 723.82 23.21 o 10 -1 1 338.32 306.28 11.70 o 11 -1 1 299.14 300.27 13.08 o 12 -1 1 6.00 -2.31 7.08 o 13 -1 1 579.70 602.85 20.13 o -13 0 1 267.02 292.48 17.34 o -12 0 1 332.10 296.18 14.10 o -11 0 1 55.81 50.18 10.40 o -10 0 1 536.94 524.07 16.29 o -9 0 1 831.19 879.33 24.94 o -8 0 1 115.63 132.62 7.95 o -7 0 1 40.89 56.49 6.16 o -6 0 1 360.39 345.19 10.81 o -5 0 1 8221.25 8066.29 61.99 o -4 0 1 79.88 66.45 4.57 o -3 0 1 1682.36 1489.40 21.64 o -2 0 1 28.67 27.46 2.37 o 2 0 1 2802.16 2680.11 23.44 o 3 0 1 3771.81 3429.64 31.57 o 4 0 1 8255.16 7875.68 55.50 o 5 0 1 2821.50 2513.09 35.67 o 6 0 1 401.21 471.64 14.52 o 7 0 1 245.61 278.27 8.99 o 8 0 1 3339.06 3220.74 55.08 o 9 0 1 1466.40 1419.49 29.25 o 10 0 1 41.91 50.80 9.07 o 11 0 1 1.61 -3.36 12.73 o 12 0 1 986.61 989.38 33.24 o 13 0 1 68.26 62.14 15.13 o -3 -12 2 440.77 450.34 17.85 o -2 -12 2 93.05 96.71 13.79 o -1 -12 2 82.98 91.89 13.02 o 0 -12 2 223.46 218.20 19.32 o 1 -12 2 613.82 587.60 18.83 o 2 -12 2 79.94 85.60 12.96 o 3 -12 2 35.57 -8.60 20.24 o -6 -11 2 111.60 120.50 14.92 o -5 -11 2 12.06 -1.91 6.91 o -4 -11 2 101.77 119.08 13.17 o -3 -11 2 180.17 155.93 12.38 o -2 -11 2 185.64 170.80 12.12 o -1 -11 2 150.03 144.55 11.41 o 0 -11 2 233.22 231.92 8.69 o 1 -11 2 86.67 90.04 11.05 o 2 -11 2 358.30 360.58 13.51 o 3 -11 2 129.88 92.52 12.65 o 4 -11 2 8.72 5.13 8.94 o 5 -11 2 119.73 88.21 13.98 o -7 -10 2 122.65 129.41 14.48 o -6 -10 2 409.56 409.65 17.02 o -5 -10 2 50.91 52.51 10.63 o -4 -10 2 8.28 2.41 10.92 o -3 -10 2 445.10 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