#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205045.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_2205045_Fobs loop_ _publ_author_name 'Kennedy, Alan R.' 'Pauson, Peter L.' _publ_section_title ; (\h^6^-N,N-Diethylaniline)(\h^4^-1,2,3,4-tetramethylcyclobutadiene)cobalt(I) hexafluorophosphate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m302 _journal_page_last m303 _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 103.844 _cell_angle_gamma 90.000 _cell_length_a 8.4201 _cell_length_b 16.2404 _cell_length_c 15.1960 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file cv6448Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Co ETA-4 ETA-6 [PF6] FROM SOTON IN P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.03 _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 23574.88 22157.46 705.19 o 3 0 0 3144.04 3341.48 110.32 o 4 0 0 120.47 124.38 14.77 o 5 0 0 7299.69 7330.09 260.44 o 6 0 0 4676.44 4644.05 230.32 o 7 0 0 502.00 553.99 43.82 o 8 0 0 1249.00 1290.07 101.95 o 9 0 0 260.55 206.92 88.84 o 10 0 0 44.34 191.43 90.50 o 2 1 0 19117.15 17812.59 417.55 o 3 1 0 77.96 95.34 12.20 o 4 1 0 10123.78 9529.02 187.51 o 5 1 0 390.67 354.56 15.37 o 6 1 0 3231.22 3298.48 98.03 o 7 1 0 1605.69 1492.00 73.80 o 8 1 0 288.77 229.03 22.43 o 9 1 0 190.04 182.31 21.00 o 10 1 0 10.45 -42.14 74.29 o 1 2 0 5880.27 5810.94 142.10 o 2 2 0 1602.55 1726.50 44.80 o 3 2 0 83.97 100.58 10.54 o 4 2 0 324.31 270.23 12.79 o 5 2 0 1041.65 1056.32 42.26 o 6 2 0 112.78 133.70 18.17 o 7 2 0 465.25 427.14 30.53 o 8 2 0 177.42 128.46 30.98 o 9 2 0 31.71 19.94 31.74 o 10 2 0 88.83 68.66 117.04 o 1 3 0 3798.87 3679.30 93.25 o 2 3 0 434.43 516.61 17.09 o 3 3 0 1214.31 1270.40 47.35 o 4 3 0 2999.90 3070.40 80.19 o 5 3 0 958.89 991.48 36.66 o 6 3 0 25.84 19.80 14.12 o 7 3 0 128.48 114.28 21.99 o 8 3 0 28.68 -0.47 23.19 o 9 3 0 121.45 109.44 42.57 o 10 3 0 94.94 175.59 122.01 o 0 4 0 38459.45 34424.86 1568.40 o 1 4 0 8.94 9.86 4.38 o 2 4 0 222.97 212.15 17.04 o 3 4 0 1229.16 1157.78 32.08 o 4 4 0 5.87 12.45 10.10 o 5 4 0 0.78 -11.44 11.10 o 6 4 0 1477.01 1628.93 74.10 o 7 4 0 707.13 594.48 44.52 o 8 4 0 267.66 290.97 41.32 o 9 4 0 205.04 296.11 50.64 o 10 4 0 223.64 109.03 67.38 o 1 5 0 393.27 377.88 21.96 o 2 5 0 2788.09 2486.14 56.97 o 3 5 0 1754.24 1760.09 43.64 o 4 5 0 1948.49 1905.28 56.24 o 5 5 0 3003.69 3032.87 90.61 o 6 5 0 850.38 893.20 42.74 o 7 5 0 360.44 405.10 33.30 o 8 5 0 218.54 220.64 34.47 o 9 5 0 5.09 65.63 36.58 o 10 5 0 5.35 8.56 38.73 o 0 6 0 2359.21 2305.24 122.09 o 1 6 0 3047.53 2483.42 101.15 o 2 6 0 4557.64 4547.29 106.98 o 3 6 0 1801.94 1737.33 44.01 o 4 6 0 574.48 574.18 24.15 o 5 6 0 99.44 89.31 14.27 o 6 6 0 30.98 17.03 16.76 o 7 6 0 197.70 202.72 26.47 o 8 6 0 247.91 239.37 41.45 o 9 6 0 240.48 304.33 57.73 o 10 6 0 277.11 195.23 85.89 o 1 7 0 1366.47 1310.08 36.82 o 2 7 0 155.28 221.52 15.05 o 3 7 0 204.27 262.13 15.93 o 4 7 0 81.61 55.09 14.60 o 5 7 0 1234.14 1319.44 61.08 o 6 7 0 312.30 305.05 27.98 o 7 7 0 3.22 28.88 23.07 o 8 7 0 5.96 -11.10 24.56 o 9 7 0 0.02 -0.68 34.50 o 10 7 0 133.51 176.91 54.88 o 0 8 0 4317.82 5420.40 276.87 o 1 8 0 1264.53 1127.20 50.76 o 2 8 0 4.28 8.86 9.74 o 3 8 0 179.06 153.82 13.70 o 4 8 0 151.45 144.84 11.55 o 5 8 0 20.85 7.51 15.71 o 6 8 0 666.41 597.34 59.07 o 7 8 0 279.81 255.87 31.01 o 8 8 0 66.32 58.21 51.29 o 9 8 0 85.83 30.74 44.03 o 1 9 0 589.95 499.36 24.69 o 2 9 0 1194.79 1344.58 50.36 o 3 9 0 2215.76 2206.80 68.09 o 4 9 0 146.24 117.06 11.70 o 5 9 0 4637.12 4998.20 250.32 o 6 9 0 459.83 388.66 36.38 o 7 9 0 601.94 566.93 54.52 o 8 9 0 134.33 203.60 44.89 o 9 9 0 5.01 51.44 55.56 o 0 10 0 686.93 535.91 47.86 o 1 10 0 19429.60 20877.19 603.40 o 2 10 0 2058.20 2222.91 68.31 o 3 10 0 2342.79 2603.15 93.57 o 4 10 0 1494.16 1518.48 61.58 o 5 10 0 156.63 144.42 29.55 o 6 10 0 436.50 370.77 39.05 o 7 10 0 1056.25 1034.36 88.09 o 8 10 0 177.74 167.01 68.96 o 9 10 0 365.46 310.07 114.18 o 1 11 0 2874.07 3276.37 96.83 o 2 11 0 73.96 67.72 11.94 o 3 11 0 1621.90 1617.61 65.61 o 4 11 0 443.13 457.81 33.54 o 5 11 0 1904.95 2082.96 84.45 o 6 11 0 1228.24 1202.00 87.87 o 7 11 0 168.34 204.20 48.19 o 8 11 0 155.49 142.45 47.32 o 9 11 0 0.12 -12.92 52.59 o 0 12 0 299.12 360.59 53.07 o 1 12 0 89.70 127.75 27.30 o 2 12 0 336.89 358.01 27.68 o 3 12 0 26.85 9.44 10.83 o 4 12 0 0.12 9.03 13.80 o 5 12 0 34.27 8.35 17.88 o 6 12 0 103.46 114.80 46.06 o 7 12 0 2.47 -20.81 35.59 o 8 12 0 181.60 106.89 74.87 o 1 13 0 1.06 -8.91 18.94 o 2 13 0 231.66 228.24 20.25 o 3 13 0 298.36 308.68 21.50 o 4 13 0 43.93 32.19 12.89 o 5 13 0 736.29 745.13 47.85 o 6 13 0 1.30 43.30 39.24 o 7 13 0 0.35 19.36 32.76 o 8 13 0 33.79 8.10 74.37 o 0 14 0 51.15 57.67 28.19 o 1 14 0 548.05 489.80 53.14 o 2 14 0 640.80 768.35 64.09 o 3 14 0 615.63 598.53 52.25 o 4 14 0 14.40 29.64 14.27 o 5 14 0 360.34 282.90 33.88 o 6 14 0 24.02 34.60 31.25 o 7 14 0 334.40 366.67 60.66 o 1 15 0 400.93 472.24 43.38 o 2 15 0 272.46 273.79 32.81 o 3 15 0 87.46 125.00 20.47 o 4 15 0 620.68 698.02 45.54 o 5 15 0 376.48 417.42 48.29 o 6 15 0 534.22 642.64 88.59 o 7 15 0 261.02 231.50 73.57 o 0 16 0 3078.53 2849.38 251.76 o 1 16 0 755.52 817.77 59.33 o 2 16 0 858.64 957.93 70.69 o 3 16 0 205.66 190.27 24.13 o 4 16 0 10.48 40.19 42.24 o 5 16 0 161.08 86.09 37.55 o 6 16 0 134.43 77.63 44.39 o 1 17 0 6.64 28.11 20.69 o 2 17 0 83.48 125.60 25.49 o 3 17 0 0.38 -21.63 32.96 o 4 17 0 129.02 190.86 55.37 o 5 17 0 29.38 -4.03 45.23 o 6 17 0 68.25 81.57 57.78 o 0 18 0 33.43 40.17 49.08 o 1 18 0 45.39 85.35 32.80 o 2 18 0 31.02 35.08 38.39 o 3 18 0 42.89 12.64 36.09 o 4 18 0 0.75 -18.30 95.95 o 5 18 0 2.05 5.21 70.13 o 1 19 0 76.22 59.14 36.21 o 2 19 0 504.01 442.11 69.22 o 3 19 0 28.02 82.28 37.42 o 4 19 0 382.22 200.91 92.40 o 0 20 0 1685.02 1896.21 206.54 o 1 20 0 265.80 256.57 43.80 o 2 20 0 574.85 478.28 81.59 o 3 20 0 58.37 119.88 103.30 o 1 21 0 0.72 -24.76 47.41 o -10 1 1 530.10 393.15 99.63 o -9 1 1 4.33 8.41 13.95 o -8 1 1 157.46 109.48 18.37 o -7 1 1 48.97 63.59 14.94 o -6 1 1 152.75 128.83 11.31 o -5 1 1 6374.93 6681.27 151.19 o -4 1 1 100.89 69.67 7.26 o -3 1 1 7.18 17.47 4.46 o -2 1 1 7181.39 6864.49 140.25 o 1 1 1 12325.47 11518.04 440.79 o 2 1 1 207.54 268.54 13.95 o 3 1 1 27242.48 25903.17 655.17 o 4 1 1 371.60 361.25 15.85 o 5 1 1 3648.63 3391.56 88.81 o 6 1 1 459.41 408.64 20.59 o 7 1 1 223.22 249.62 20.61 o 8 1 1 243.52 181.40 32.44 o 9 1 1 65.83 53.55 17.67 o 10 1 1 129.02 92.20 66.57 o -10 2 1 120.47 164.94 69.45 o -9 2 1 213.37 195.79 50.66 o -8 2 1 164.42 182.30 28.76 o -7 2 1 485.95 554.68 57.29 o -6 2 1 1810.71 1913.32 61.52 o -5 2 1 590.51 613.32 21.86 o -4 2 1 848.68 645.26 16.33 o -3 2 1 7884.71 7973.21 172.80 o -2 2 1 220.55 235.92 8.75 o -1 2 1 96121.27 80591.88 3304.71 o 1 2 1 26252.67 23571.58 610.56 o 2 2 1 6.94 8.41 4.52 o 3 2 1 164.36 184.18 9.66 o 4 2 1 707.11 743.67 35.60 o 5 2 1 5963.00 5966.35 164.11 o 6 2 1 369.40 352.73 18.21 o 7 2 1 4130.69 4446.32 210.24 o 8 2 1 664.01 621.39 67.73 o 9 2 1 623.73 601.71 70.75 o 10 2 1 262.14 199.82 77.83 o -10 3 1 207.41 222.55 45.31 o -9 3 1 311.57 275.74 47.65 o -8 3 1 471.65 480.03 51.32 o -7 3 1 1460.60 1446.60 74.48 o -6 3 1 1461.17 1718.01 55.44 o -5 3 1 4141.39 4380.60 122.09 o -4 3 1 415.59 315.83 12.97 o -3 3 1 429.23 378.88 13.53 o -2 3 1 2681.42 2995.30 90.83 o -1 3 1 776.56 771.83 37.67 o 0 3 1 1161.45 1318.12 35.53 o 1 3 1 10456.43 9678.63 228.95 o 2 3 1 1862.50 1912.11 53.98 o 3 3 1 1140.00 980.49 32.16 o 4 3 1 762.87 619.78 40.42 o 5 3 1 2095.07 2257.42 87.09 o 6 3 1 716.52 679.81 34.83 o 7 3 1 496.11 444.15 36.38 o 8 3 1 35.89 38.54 25.83 o 9 3 1 67.84 40.98 42.16 o 10 3 1 3.06 -53.07 69.69 o -10 4 1 46.65 24.74 40.96 o -9 4 1 124.37 153.82 32.78 o -8 4 1 15.44 38.48 20.73 o -7 4 1 240.01 232.90 22.95 o -6 4 1 275.20 311.71 21.71 o -5 4 1 1955.06 1938.74 59.98 o -4 4 1 940.01 992.34 31.16 o -3 4 1 3673.68 3855.57 78.49 o -2 4 1 2768.55 2611.25 77.19 o -1 4 1 93.15 122.72 9.83 o 0 4 1 19083.68 16849.88 471.13 o 1 4 1 688.63 764.27 24.58 o 2 4 1 194.83 152.58 9.26 o 3 4 1 299.41 315.71 17.71 o 4 4 1 563.05 616.49 26.44 o 5 4 1 1.32 -12.93 16.57 o 6 4 1 1304.94 1367.91 73.27 o 7 4 1 243.87 204.82 28.73 o 8 4 1 116.36 152.35 35.97 o 9 4 1 79.61 76.41 32.57 o 10 4 1 1.23 -41.03 119.64 o -10 5 1 75.80 95.18 52.43 o -9 5 1 0.69 -49.17 36.49 o -8 5 1 10.23 0.31 26.29 o -7 5 1 25.89 21.69 25.29 o -6 5 1 147.72 132.78 15.98 o -5 5 1 370.11 417.31 27.00 o -4 5 1 1650.05 1766.69 47.12 o -3 5 1 81.49 86.80 10.68 o -2 5 1 1604.65 1981.05 57.70 o -1 5 1 494.99 370.51 26.80 o 0 5 1 1090.27 1352.29 39.47 o 1 5 1 175.68 233.87 9.92 o 2 5 1 584.81 682.04 20.95 o 3 5 1 228.59 184.23 15.83 o 4 5 1 320.28 303.95 20.95 o 5 5 1 48.61 31.96 14.37 o 6 5 1 34.47 31.69 15.84 o 7 5 1 63.28 4.10 19.23 o 8 5 1 9.86 5.21 44.05 o 9 5 1 49.50 94.97 37.20 o 10 5 1 52.19 76.53 87.66 o -10 6 1 56.65 39.74 53.72 o -9 6 1 181.83 144.34 40.65 o -8 6 1 103.31 119.86 26.14 o -7 6 1 23.58 17.26 20.51 o -6 6 1 105.28 88.22 17.51 o -5 6 1 51.35 46.98 11.43 o -4 6 1 57.57 36.87 6.74 o -3 6 1 547.56 560.59 23.62 o -2 6 1 3465.49 3404.79 85.04 o -1 6 1 6804.39 6707.74 211.89 o 0 6 1 6066.91 6037.75 242.05 o 1 6 1 5575.83 5413.37 133.88 o 2 6 1 839.41 897.48 36.02 o 3 6 1 748.32 870.03 27.46 o 4 6 1 219.14 240.54 21.43 o 5 6 1 224.96 223.65 22.79 o 6 6 1 356.72 342.61 28.72 o 7 6 1 422.05 461.82 37.24 o 8 6 1 241.80 310.44 38.22 o 9 6 1 222.47 216.15 44.76 o 10 6 1 54.54 100.69 52.60 o -10 7 1 9.82 -35.57 69.91 o -9 7 1 221.66 272.40 61.42 o -8 7 1 472.86 453.16 56.65 o -7 7 1 496.12 500.94 39.07 o -6 7 1 2430.07 2789.29 131.52 o -5 7 1 1369.79 1443.62 52.44 o -4 7 1 1365.13 1378.55 46.26 o -3 7 1 3358.34 3450.67 86.39 o -2 7 1 105.23 71.28 8.33 o -1 7 1 4.27 3.03 6.66 o 0 7 1 1172.96 946.45 35.18 o 1 7 1 2173.34 2228.52 60.46 o 2 7 1 3899.55 3828.39 105.61 o 3 7 1 2430.84 2442.65 71.49 o 4 7 1 5023.64 5230.69 177.74 o 5 7 1 960.75 1133.69 60.20 o 6 7 1 554.46 548.18 39.60 o 7 7 1 155.19 159.28 25.62 o 8 7 1 6.80 25.85 29.84 o 9 7 1 11.87 5.93 34.04 o -9 8 1 134.14 101.97 53.76 o -8 8 1 159.04 130.30 43.95 o -7 8 1 0.79 32.53 22.17 o -6 8 1 185.79 187.39 21.37 o -5 8 1 2471.87 2500.95 92.19 o -4 8 1 3387.01 3549.25 115.51 o -3 8 1 5524.42 5747.13 163.97 o -2 8 1 6718.26 6502.06 192.82 o -1 8 1 32.75 37.48 11.76 o 0 8 1 11972.12 11084.71 459.08 o 1 8 1 627.38 709.40 21.06 o 2 8 1 1813.77 1792.09 46.61 o 3 8 1 183.67 162.05 13.96 o 4 8 1 800.58 794.29 36.48 o 5 8 1 1.02 -14.46 20.99 o 6 8 1 1963.73 2139.63 100.56 o 7 8 1 414.09 421.02 43.06 o 8 8 1 578.06 645.10 68.89 o 9 8 1 372.90 403.55 62.07 o -9 9 1 166.16 166.09 81.02 o -8 9 1 54.25 79.15 38.85 o -7 9 1 481.77 413.18 48.20 o -6 9 1 605.20 629.91 42.21 o -5 9 1 68.36 45.53 16.21 o -4 9 1 873.19 906.57 34.79 o -3 9 1 91.60 109.12 11.84 o -2 9 1 105.96 126.14 13.58 o -1 9 1 256.23 286.22 15.60 o 0 9 1 209.19 248.74 20.25 o 1 9 1 366.88 361.05 16.31 o 2 9 1 5089.93 5395.70 122.29 o 3 9 1 1323.50 1315.72 43.37 o 4 9 1 4043.60 4247.56 158.83 o 5 9 1 1058.16 1040.74 71.69 o 6 9 1 308.49 332.03 37.37 o 7 9 1 142.14 108.55 27.53 o 8 9 1 9.55 25.45 31.88 o 9 9 1 94.39 151.00 55.21 o -9 10 1 0.17 -43.53 47.85 o -8 10 1 4.64 40.71 40.80 o -7 10 1 56.27 33.30 29.97 o -6 10 1 127.90 117.80 37.17 o -5 10 1 110.25 121.88 12.53 o -4 10 1 284.63 287.76 19.44 o -3 10 1 281.07 242.02 19.01 o -2 10 1 7.92 2.11 4.65 o -1 10 1 315.56 217.52 14.76 o 0 10 1 400.96 337.23 27.81 o 1 10 1 3.35 5.57 9.02 o 2 10 1 5.45 -7.52 10.41 o 3 10 1 166.97 209.33 15.59 o 4 10 1 2.42 -8.65 22.06 o 5 10 1 46.27 63.33 28.85 o 6 10 1 317.63 325.29 41.73 o 7 10 1 0.59 -37.43 37.13 o 8 10 1 16.70 37.69 44.08 o 9 10 1 6.85 -31.34 55.31 o -9 11 1 115.86 128.42 81.41 o -8 11 1 0.80 22.31 39.66 o -7 11 1 177.04 145.88 37.14 o -6 11 1 1000.17 1002.15 64.20 o -5 11 1 1.66 -4.35 9.57 o -4 11 1 476.74 510.58 28.12 o -3 11 1 765.38 749.98 39.91 o -2 11 1 0.72 -7.25 10.88 o -1 11 1 935.94 1058.93 39.07 o 0 11 1 35.15 18.86 19.36 o 1 11 1 35.22 30.58 8.33 o 2 11 1 2738.28 3073.57 85.21 o 3 11 1 11.88 -4.05 10.74 o 4 11 1 3502.29 3866.78 159.84 o 5 11 1 4.36 -16.13 24.80 o 6 11 1 172.68 153.22 57.67 o 7 11 1 147.74 175.59 42.97 o 8 11 1 0.36 -69.95 46.63 o -8 12 1 269.71 269.49 73.97 o -7 12 1 1.08 -1.58 36.38 o -6 12 1 221.47 171.32 26.64 o -5 12 1 1564.95 1606.15 82.10 o -4 12 1 952.13 981.07 55.92 o -3 12 1 2575.48 2846.84 110.51 o -2 12 1 3757.66 4025.35 124.99 o -1 12 1 430.51 457.88 27.02 o 0 12 1 8514.08 9193.86 325.94 o 1 12 1 4.28 -3.13 9.23 o 2 12 1 834.70 894.36 38.59 o 3 12 1 11.93 9.56 12.87 o 4 12 1 1062.50 1228.60 65.69 o 5 12 1 38.55 41.37 14.88 o 6 12 1 1644.60 1481.19 106.74 o 7 12 1 137.47 171.35 46.31 o 8 12 1 275.10 270.92 52.78 o -8 13 1 357.72 358.97 65.40 o -7 13 1 914.35 1016.96 119.53 o -6 13 1 395.44 393.45 39.01 o -5 13 1 355.65 407.59 32.62 o -4 13 1 82.12 65.52 13.70 o -3 13 1 19.21 17.94 3.60 o -2 13 1 377.17 336.61 22.22 o -1 13 1 4.72 -17.69 16.66 o 0 13 1 501.81 437.09 29.93 o 1 13 1 1042.43 1153.27 62.02 o 2 13 1 652.63 669.50 33.94 o 3 13 1 11.94 18.32 10.07 o 4 13 1 224.63 223.97 36.84 o 5 13 1 750.60 779.61 59.93 o 6 13 1 413.97 369.94 54.39 o 7 13 1 51.91 51.25 34.89 o 8 13 1 24.73 29.27 57.43 o -8 14 1 7.82 36.41 68.42 o -7 14 1 170.20 175.08 47.93 o -6 14 1 121.82 69.38 27.40 o -5 14 1 2.43 -0.52 12.81 o -4 14 1 647.80 759.42 44.32 o -3 14 1 389.42 368.01 36.60 o -2 14 1 189.62 176.15 16.65 o -1 14 1 2265.96 2600.70 151.80 o 0 14 1 10.23 -11.30 21.27 o 1 14 1 414.72 508.38 36.14 o 2 14 1 77.67 89.85 18.27 o 3 14 1 113.18 101.64 11.86 o 4 14 1 45.09 58.68 20.31 o 5 14 1 386.74 390.24 51.77 o 6 14 1 6.16 21.76 28.28 o 7 14 1 362.29 340.86 70.47 o -7 15 1 26.60 -4.53 47.34 o -6 15 1 1.34 -6.20 37.77 o 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