#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209376.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_2209376_Fobs loop_ _publ_author_name 'Imhof, Wolfgang' 'Halbauer, Kathi' _publ_section_title ; trans-Dicyanotetrakis(2-isocyano-2,4,4-trimethylpentane)ruthenium(II) ; _journal_coeditor_code AT2039 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1514 _journal_page_last m1516 _journal_volume 62 _journal_year 2006 _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 98.800 _cell_angle_gamma 90.000 _cell_length_a 10.3752 _cell_length_b 13.6464 _cell_length_c 15.3603 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file at2039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' octyl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.87 _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 13256.89 12313.69 278.94 o 3 0 0 663.78 585.24 14.59 o 4 0 0 11159.91 10681.95 198.73 o 5 0 0 4945.53 4847.81 94.80 o 6 0 0 2041.03 2023.72 43.76 o 7 0 0 1396.14 1330.91 32.82 o 8 0 0 2714.75 2831.38 63.81 o 9 0 0 3685.66 3823.19 107.57 o 10 0 0 784.02 811.31 21.88 o 11 0 0 278.56 125.80 51.05 o 12 0 0 393.96 273.48 67.46 o 13 0 0 574.47 494.08 91.16 o 2 1 0 28854.50 25788.26 389.25 o 3 1 0 12.69 11.08 2.58 o 4 1 0 151.92 167.42 10.03 o 5 1 0 103.96 106.03 5.47 o 6 1 0 288.33 269.57 10.03 o 7 1 0 64.22 64.02 5.16 o 8 1 0 35.85 42.38 13.67 o 9 1 0 0.35 2.08 4.38 o 10 1 0 13.63 27.35 31.91 o 11 1 0 112.03 88.64 35.43 o 12 1 0 44.16 -1.97 32.15 o 13 1 0 64.50 116.68 87.51 o 1 2 0 17628.70 15769.14 356.16 o 2 2 0 2854.62 2788.07 44.13 o 3 2 0 2063.25 2002.16 30.28 o 4 2 0 2918.91 2798.13 51.05 o 5 2 0 6309.03 6297.87 86.35 o 6 2 0 1922.60 1921.76 31.91 o 7 2 0 2069.01 2181.04 89.34 o 8 2 0 1927.28 1942.11 33.44 o 9 2 0 848.22 916.39 19.21 o 10 2 0 754.76 770.97 77.48 o 11 2 0 234.96 236.95 40.11 o 12 2 0 478.44 473.62 57.36 o 13 2 0 699.21 625.35 107.57 o 1 3 0 2531.22 2582.47 45.96 o 2 3 0 23.00 34.34 5.16 o 3 3 0 268.68 292.31 20.97 o 4 3 0 1219.00 1273.56 34.64 o 5 3 0 166.21 156.71 8.31 o 6 3 0 69.85 57.56 6.45 o 7 3 0 34.71 55.62 6.45 o 8 3 0 133.63 144.03 7.42 o 9 3 0 22.91 29.17 5.16 o 10 3 0 0.02 -12.95 40.11 o 11 3 0 16.81 12.76 15.50 o 12 3 0 3.68 69.28 78.40 o 13 3 0 56.67 125.80 71.10 o 0 4 0 575.38 576.12 30.99 o 1 4 0 5054.79 4699.45 82.53 o 2 4 0 2387.92 2366.61 44.32 o 3 4 0 11256.84 10906.76 209.40 o 4 4 0 3324.56 3223.51 54.23 o 5 4 0 3121.47 3039.28 51.13 o 6 4 0 6698.13 6925.77 121.16 o 7 4 0 4775.52 4756.74 77.95 o 8 4 0 1296.60 1298.51 35.19 o 9 4 0 951.02 958.43 42.84 o 10 4 0 1304.85 1286.56 48.58 o 11 4 0 1446.29 1440.64 55.28 o 12 4 0 580.01 645.40 98.45 o 1 5 0 36.59 66.07 7.73 o 2 5 0 268.61 341.42 36.46 o 3 5 0 257.69 277.24 11.80 o 4 5 0 1375.53 1494.35 29.78 o 5 5 0 10.16 9.52 5.69 o 6 5 0 51.71 44.58 10.94 o 7 5 0 12.40 4.07 8.31 o 8 5 0 15.05 24.99 10.94 o 9 5 0 211.01 189.30 20.05 o 10 5 0 128.17 124.41 9.03 o 11 5 0 1.05 33.51 58.34 o 12 5 0 0.27 25.52 60.16 o 0 6 0 4720.33 4650.91 116.68 o 1 6 0 236.97 198.48 17.32 o 2 6 0 3469.69 3421.71 65.38 o 3 6 0 1246.11 1159.11 29.53 o 4 6 0 3416.00 3325.10 64.26 o 5 6 0 1301.01 1271.44 28.47 o 6 6 0 908.39 892.75 31.91 o 7 6 0 83.38 84.91 10.07 o 8 6 0 546.77 538.55 31.91 o 9 6 0 968.90 943.02 27.88 o 10 6 0 809.44 800.37 25.52 o 11 6 0 1441.62 1426.46 86.60 o 12 6 0 682.00 598.00 103.92 o 1 7 0 553.22 567.01 20.05 o 2 7 0 324.14 361.73 17.11 o 3 7 0 96.66 94.53 14.59 o 4 7 0 252.63 283.32 47.40 o 5 7 0 0.55 -3.79 20.05 o 6 7 0 6.79 -7.74 7.74 o 7 7 0 3.39 0.42 8.31 o 8 7 0 45.42 35.62 11.85 o 9 7 0 26.84 47.43 33.73 o 10 7 0 0.15 -5.47 9.12 o 11 7 0 0.46 -5.47 41.93 o 12 7 0 47.01 0.00 69.28 o 0 8 0 1441.27 1327.27 49.23 o 1 8 0 2705.09 2763.93 56.52 o 2 8 0 2542.60 2532.38 54.70 o 3 8 0 2924.56 2954.07 60.72 o 4 8 0 2218.82 2180.05 51.83 o 5 8 0 1428.53 1497.34 41.11 o 6 8 0 282.79 307.81 17.50 o 7 8 0 897.96 903.16 28.99 o 8 8 0 1165.53 1169.25 36.07 o 9 8 0 1171.51 1177.77 40.11 o 10 8 0 1114.04 1150.42 47.40 o 11 8 0 467.73 577.94 71.10 o 1 9 0 27.00 49.23 12.76 o 2 9 0 7.87 20.05 10.94 o 3 9 0 240.30 246.13 18.23 o 4 9 0 182.06 215.13 16.41 o 5 9 0 89.05 92.98 14.59 o 6 9 0 174.15 169.94 20.05 o 7 9 0 20.38 58.65 95.72 o 8 9 0 4.58 10.83 16.41 o 9 9 0 2.55 14.59 16.41 o 10 9 0 2.22 -16.41 16.41 o 11 9 0 0.09 -38.29 40.11 o 0 10 0 2036.51 1996.37 69.28 o 1 10 0 1614.60 1699.19 45.58 o 2 10 0 1552.39 1600.74 43.76 o 3 10 0 1486.99 1513.23 41.93 o 4 10 0 748.84 811.31 30.99 o 5 10 0 1292.24 1327.27 43.76 o 6 10 0 1822.96 1827.84 47.20 o 7 10 0 1526.82 1507.86 44.19 o 8 10 0 551.00 587.06 30.99 o 9 10 0 340.77 355.52 27.35 o 10 10 0 507.14 475.85 47.40 o 1 11 0 10.89 25.52 14.59 o 2 11 0 61.10 60.16 14.59 o 3 11 0 1.66 40.11 14.59 o 4 11 0 42.45 -3.65 20.05 o 5 11 0 70.71 91.16 18.23 o 6 11 0 0.08 -2.47 21.88 o 7 11 0 4.73 5.47 18.23 o 8 11 0 10.56 -21.88 21.88 o 9 11 0 15.23 23.70 20.05 o 10 11 0 0.22 -34.64 45.58 o 0 12 0 1058.09 1190.53 61.99 o 1 12 0 2025.81 2114.88 60.16 o 2 12 0 2155.25 2138.58 61.99 o 3 12 0 1944.78 1994.55 58.34 o 4 12 0 1450.94 1556.99 52.87 o 5 12 0 1176.62 1225.17 49.23 o 6 12 0 991.77 937.11 41.93 o 7 12 0 508.75 464.91 32.82 o 8 12 0 657.69 703.74 47.40 o 9 12 0 266.03 299.00 38.29 o 1 13 0 0.38 7.29 18.23 o 2 13 0 125.97 145.85 23.70 o 3 13 0 162.92 149.50 21.88 o 4 13 0 2.27 -14.59 21.88 o 5 13 0 432.85 390.16 34.64 o 6 13 0 195.94 171.38 29.17 o 7 13 0 32.94 30.99 27.35 o 8 13 0 17.28 63.81 43.76 o 9 13 0 75.69 71.10 58.34 o 0 14 0 1806.56 1824.99 91.16 o 1 14 0 1199.16 1143.13 56.52 o 2 14 0 1045.14 1042.85 51.05 o 3 14 0 797.23 829.54 49.23 o 4 14 0 783.32 802.19 52.87 o 5 14 0 378.30 382.87 40.11 o 6 14 0 579.98 583.41 45.58 o 7 14 0 955.17 904.29 74.75 o 8 14 0 626.01 740.21 71.10 o 1 15 0 18.96 32.82 32.82 o 2 15 0 0.49 -30.99 30.99 o 3 15 0 13.93 54.70 34.64 o 4 15 0 52.45 82.04 43.76 o 5 15 0 52.00 36.46 38.29 o 6 15 0 30.94 -10.94 34.64 o 7 15 0 19.11 -36.46 36.46 o 0 16 0 220.26 222.43 56.52 o 1 16 0 479.67 495.90 60.16 o 2 16 0 536.04 616.23 63.81 o 3 16 0 440.95 384.69 65.63 o 4 16 0 550.27 528.72 65.63 o 5 16 0 677.76 860.54 71.10 o 1 17 0 8.80 -10.94 41.93 o 2 17 0 38.48 -18.23 43.76 o 3 17 0 4.57 5.47 51.05 o -13 1 1 709.13 886.06 123.98 o -12 1 1 295.39 344.71 57.97 o -11 1 1 178.28 129.55 45.07 o -10 1 1 268.23 289.54 42.02 o -9 1 1 1541.75 1632.44 71.10 o -8 1 1 2001.77 2117.12 140.38 o -7 1 1 2030.67 2043.88 58.34 o -6 1 1 2249.27 2243.43 37.62 o -5 1 1 4759.43 4780.12 73.12 o -4 1 1 4036.74 3864.40 59.44 o -3 1 1 6177.13 6165.71 101.53 o -2 1 1 2627.52 2503.00 39.45 o -1 1 1 2990.50 2774.44 286.24 o 1 1 1 3028.29 3178.72 110.30 o 2 1 1 8897.68 8570.41 113.45 o 3 1 1 6.38 7.29 2.58 o 4 1 1 1611.36 1545.14 24.49 o 5 1 1 2006.23 1941.29 31.57 o 6 1 1 1327.94 1223.42 22.53 o 7 1 1 2823.28 2918.37 46.41 o 8 1 1 1468.76 1594.55 32.82 o 9 1 1 1184.80 1208.67 26.40 o 10 1 1 318.93 321.03 12.20 o 11 1 1 469.61 418.57 24.61 o 12 1 1 523.40 622.29 117.59 o -12 2 1 100.36 51.40 41.47 o -11 2 1 5.80 57.63 36.72 o -10 2 1 24.66 34.17 20.97 o -9 2 1 71.32 70.48 8.95 o -8 2 1 71.14 87.99 36.46 o -7 2 1 162.40 172.84 15.50 o -6 2 1 173.16 189.14 7.42 o -5 2 1 1115.71 1166.06 31.91 o -4 2 1 148.88 149.02 4.69 o -3 2 1 549.48 552.42 10.46 o -2 2 1 3.05 18.73 6.38 o -1 2 1 3541.90 3378.45 58.01 o 0 2 1 2266.25 2256.83 56.68 o 1 2 1 2198.67 2073.78 53.49 o 2 2 1 753.10 776.12 15.31 o 3 2 1 101.58 132.38 13.67 o 4 2 1 1298.84 1405.46 33.73 o 5 2 1 1503.12 1474.89 35.55 o 6 2 1 28.67 31.42 6.45 o 7 2 1 2.43 5.47 5.16 o 8 2 1 14.85 24.20 7.00 o 9 2 1 48.38 47.19 7.00 o 10 2 1 80.81 77.03 8.31 o 11 2 1 3.56 9.94 49.23 o 12 2 1 27.22 19.06 44.67 o -13 3 1 435.30 466.73 102.10 o -12 3 1 1133.47 1369.20 134.91 o -11 3 1 659.80 635.82 25.88 o -10 3 1 890.62 918.19 68.37 o -9 3 1 210.06 234.65 23.70 o -8 3 1 3237.80 3395.57 72.07 o -7 3 1 3674.38 3779.14 64.72 o -6 3 1 3051.26 2994.48 45.51 o -5 3 1 632.23 562.35 13.13 o -4 3 1 2566.49 2528.45 41.61 o -3 3 1 3499.02 3278.80 51.25 o -2 3 1 5858.50 5613.54 94.80 o -1 3 1 6097.41 5724.60 97.57 o 0 3 1 956.10 986.35 20.63 o 1 3 1 23184.25 21601.36 347.42 o 2 3 1 8035.51 8006.50 132.79 o 3 3 1 6534.71 6508.14 98.04 o 4 3 1 2003.84 1938.03 34.00 o 5 3 1 2808.33 2653.45 44.90 o 6 3 1 4987.14 5122.83 82.02 o 7 3 1 929.88 948.05 21.80 o 8 3 1 1211.59 1191.09 27.52 o 9 3 1 1047.41 1053.85 31.91 o 10 3 1 1601.23 1725.03 84.78 o 11 3 1 451.95 425.33 25.52 o 12 3 1 464.16 532.37 87.51 o -13 4 1 6.49 23.70 67.46 o -12 4 1 15.83 23.70 58.34 o -11 4 1 204.38 196.09 24.62 o -10 4 1 70.09 49.64 29.17 o -9 4 1 269.64 244.45 18.50 o -8 4 1 404.52 371.02 51.96 o -7 4 1 455.52 455.65 13.98 o -6 4 1 8.21 5.47 7.29 o -5 4 1 177.02 173.10 8.75 o -4 4 1 56.04 48.72 6.85 o -3 4 1 273.76 306.29 12.76 o -2 4 1 0.39 -5.47 5.47 o -1 4 1 3759.50 3870.45 68.95 o 0 4 1 5712.71 5992.67 119.39 o 1 4 1 69.56 61.68 9.12 o 2 4 1 6.56 2.84 5.69 o 3 4 1 0.60 0.73 10.03 o 4 4 1 110.58 141.39 9.12 o 5 4 1 399.70 408.77 13.49 o 6 4 1 141.48 144.12 10.31 o 7 4 1 92.06 78.44 9.02 o 8 4 1 129.65 122.10 12.76 o 9 4 1 191.16 165.10 24.61 o 10 4 1 3.08 12.06 10.94 o 11 4 1 7.79 -0.91 22.79 o 12 4 1 0.07 -36.46 54.70 o -12 5 1 524.79 536.01 100.27 o -11 5 1 2083.01 2222.20 92.07 o -10 5 1 1660.25 1677.17 56.56 o -9 5 1 2715.26 2841.18 78.40 o -8 5 1 449.39 488.42 15.76 o -7 5 1 1849.80 1883.25 61.99 o -6 5 1 821.02 795.37 20.40 o -5 5 1 1235.78 1214.34 29.80 o -4 5 1 1956.19 1871.85 35.40 o -3 5 1 7128.60 7132.24 123.98 o -2 5 1 7908.96 7868.80 133.09 o -1 5 1 591.78 457.07 30.08 o 0 5 1 52.32 33.78 8.20 o 1 5 1 4521.22 4346.17 77.99 o 2 5 1 2761.50 2794.34 53.49 o 3 5 1 7630.76 7337.61 226.98 o 4 5 1 1439.10 1322.07 28.01 o 5 5 1 2497.49 2484.47 45.43 o 6 5 1 2710.31 2750.38 51.91 o 7 5 1 5335.76 5310.97 95.26 o 8 5 1 1805.50 1861.47 45.07 o 9 5 1 700.88 699.51 22.25 o 10 5 1 786.50 817.34 47.40 o 11 5 1 1282.55 1273.57 102.10 o 12 5 1 472.96 426.62 87.51 o -12 6 1 0.28 80.22 74.75 o -11 6 1 19.22 -1.47 27.88 o -10 6 1 42.76 41.93 5.47 o -9 6 1 0.38 -8.20 8.20 o -8 6 1 140.20 121.41 34.64 o -7 6 1 610.81 613.74 38.29 o -6 6 1 0.31 8.64 11.85 o -5 6 1 77.99 79.66 20.05 o -4 6 1 207.29 264.36 12.76 o -3 6 1 49.33 47.40 7.29 o -2 6 1 167.36 189.61 12.76 o -1 6 1 218.12 232.49 12.42 o 0 6 1 378.87 421.04 24.61 o 1 6 1 210.33 203.08 12.14 o 2 6 1 95.30 147.24 12.66 o 3 6 1 128.59 141.19 15.50 o 4 6 1 303.23 328.26 15.47 o 5 6 1 465.98 461.03 20.97 o 6 6 1 150.51 144.99 20.97 o 7 6 1 28.36 22.24 9.10 o 8 6 1 61.87 56.91 10.90 o 9 6 1 548.19 508.05 21.88 o 10 6 1 57.42 55.36 10.90 o 11 6 1 65.69 71.07 40.11 o 12 6 1 55.74 -21.88 65.63 o -12 7 1 661.73 696.45 133.09 o -11 7 1 689.73 539.66 58.34 o -10 7 1 813.37 858.71 27.35 o -9 7 1 791.75 823.58 26.44 o -8 7 1 638.67 727.32 35.55 o -7 7 1 405.25 380.73 17.30 o -6 7 1 2977.00 2956.35 58.34 o -5 7 1 3931.07 3924.79 70.49 o -4 7 1 4131.06 4113.07 80.22 o -3 7 1 2025.22 1983.61 43.76 o -2 7 1 1958.94 1757.54 40.11 o -1 7 1 4614.81 4592.56 85.69 o 0 7 1 3617.12 3328.76 66.14 o 1 7 1 22.94 21.77 8.41 o 2 7 1 5968.52 6072.04 108.49 o 3 7 1 4862.21 5030.02 94.75 o 4 7 1 5360.04 5580.43 104.14 o 5 7 1 1759.26 1800.85 40.71 o 6 7 1 1248.92 1215.88 32.85 o 7 7 1 285.22 313.99 32.82 o 8 7 1 2285.86 2339.52 55.18 o 9 7 1 1861.72 1864.83 61.99 o 10 7 1 1355.85 1402.02 49.23 o 11 7 1 1476.54 1444.88 83.90 o 12 7 1 910.24 1095.72 133.09 o -11 8 1 18.97 3.65 32.82 o -10 8 1 90.94 82.04 12.76 o -9 8 1 0.08 -10.94 12.76 o -8 8 1 122.62 76.34 13.94 o -7 8 1 6.18 4.48 10.68 o -6 8 1 285.24 248.22 17.10 o -5 8 1 126.65 134.91 14.59 o -4 8 1 69.81 63.81 12.76 o -3 8 1 594.18 603.47 23.70 o -2 8 1 14.80 -7.29 9.12 o -1 8 1 172.80 191.43 14.59 o 0 8 1 126.52 156.48 14.07 o 1 8 1 91.27 102.93 20.97 o 2 8 1 18.17 24.24 13.67 o 3 8 1 9.28 7.55 14.59 o 4 8 1 0.97 8.66 10.94 o 5 8 1 135.21 150.38 15.94 o 6 8 1 1498.34 1337.11 36.79 o 7 8 1 46.93 48.13 12.14 o 8 8 1 123.75 137.95 16.76 o 9 8 1 47.27 20.05 17.32 o 10 8 1 0.01 3.65 12.76 o 11 8 1 3.15 9.12 32.82 o -10 9 1 1119.76 1053.79 67.46 o -9 9 1 608.00 627.17 27.35 o -8 9 1 1358.19 1422.62 41.97 o -7 9 1 1097.46 1065.38 51.05 o -6 9 1 700.28 731.39 29.17 o -5 9 1 2196.13 2211.50 54.70 o -4 9 1 2931.20 3041.05 67.46 o -3 9 1 3006.40 3057.46 67.46 o -2 9 1 3050.43 2938.95 63.81 o -1 9 1 2201.64 2160.46 51.05 o 0 9 1 2749.48 2734.75 60.16 o 1 9 1 3595.62 3626.96 75.04 o 2 9 1 867.40 801.08 65.63 o 3 9 1 1406.64 1392.22 39.17 o 4 9 1 4225.51 4254.53 122.15 o 5 9 1 1994.28 1984.78 51.83 o 6 9 1 697.81 679.33 28.47 o 7 9 1 964.77 1049.20 34.05 o 8 9 1 56.29 77.80 45.58 o 9 9 1 514.18 486.79 29.17 o 10 9 1 574.65 554.24 36.46 o 11 9 1 177.29 242.48 69.28 o -10 10 1 16.55 1.82 30.99 o -9 10 1 0.40 10.94 16.41 o -8 10 1 52.60 52.87 16.41 o -7 10 1 22.71 19.68 15.89 o -6 10 1 161.64 177.02 16.93 o -5 10 1 104.60 100.27 16.41 o -4 10 1 162.98 114.86 16.41 o -3 10 1 17.75 16.41 14.59 o -2 10 1 152.21 153.15 16.41 o -1 10 1 200.34 178.67 16.41 o 0 10 1 164.52 153.15 18.23 o 1 10 1 0.51 -10.94 14.59 o 2 10 1 7.59 -14.59 14.59 o 3 10 1 340.02 326.54 24.61 o 4 10 1 11.44 4.89 13.49 o 5 10 1 156.47 163.28 19.21 o 6 10 1 508.35 509.42 26.22 o 7 10 1 56.37 69.77 22.79 o 8 10 1 13.07 23.70 16.41 o 9 10 1 11.58 -5.47 16.41 o 10 10 1 37.35 -36.46 36.46 o -10 11 1 261.19 257.07 54.70 o -9 11 1 997.88 966.28 52.87 o -8 11 1 1057.90 1051.97 43.76 o -7 11 1 987.58 991.80 40.11 o -6 11 1 1382.84 1241.08 42.17 o -5 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