#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218740.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_2218740_Fobs loop_ _publ_author_name 'Hou, Jian-Guo' 'Li, Ding-Biao' 'Qiu, Man-Zhen' _publ_section_title ; 1,1'-Bis(diisobutylphosphino)cobaltocenium hexafluoridophosphate ; _journal_coeditor_code IS2295 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m927 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.288 _cell_angle_gamma 90.000 _cell_length_a 16.7733 _cell_length_b 10.4660 _cell_length_c 18.5105 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file is2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080506DM in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 432.69 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 29235.94 31723.35 1195.51 o 4 0 0 203.10 238.59 14.15 o 6 0 0 3524.18 3462.16 96.88 o 8 0 0 2322.59 2263.79 71.06 o 10 0 0 1152.72 1221.22 50.78 o 12 0 0 20.14 5.21 17.53 o 14 0 0 657.41 687.43 46.00 o 16 0 0 120.23 145.63 39.39 o 18 0 0 15.72 34.96 42.47 o 20 0 0 19.62 -86.46 57.64 o 1 1 0 284.38 304.46 8.49 o 2 1 0 3437.37 3651.60 67.38 o 3 1 0 1349.18 1457.03 31.77 o 4 1 0 4258.13 4336.40 81.55 o 5 1 0 2792.89 2637.65 60.11 o 6 1 0 1566.69 1541.65 37.24 o 7 1 0 8057.51 7923.11 157.65 o 8 1 0 8140.34 7952.59 159.68 o 9 1 0 4663.34 4543.44 97.26 o 10 1 0 654.73 738.89 27.41 o 11 1 0 183.81 202.61 16.81 o 12 1 0 171.31 146.31 16.50 o 13 1 0 260.69 261.74 21.10 o 14 1 0 230.24 230.95 25.40 o 15 1 0 221.17 201.19 25.73 o 16 1 0 41.91 44.36 23.94 o 17 1 0 48.29 8.14 27.26 o 18 1 0 7.00 -31.43 28.00 o 19 1 0 0.22 1.96 33.53 o 20 1 0 16.42 -4.83 41.00 o 0 2 0 11454.40 14182.88 411.87 o 1 2 0 67672.73 81080.63 1807.18 o 2 2 0 7080.16 8244.73 149.62 o 3 2 0 326.74 371.73 12.63 o 4 2 0 1560.28 1696.90 38.48 o 5 2 0 3172.27 3154.83 63.14 o 6 2 0 1788.55 1777.64 39.80 o 7 2 0 12399.93 12206.98 223.77 o 8 2 0 684.00 736.17 24.84 o 9 2 0 19.04 17.86 9.76 o 10 2 0 695.37 617.72 25.47 o 11 2 0 21.60 16.42 11.85 o 12 2 0 255.99 231.05 28.25 o 13 2 0 669.15 723.81 39.34 o 14 2 0 142.09 166.54 22.24 o 15 2 0 14.31 -0.05 18.90 o 16 2 0 20.48 35.59 22.74 o 17 2 0 113.91 88.94 27.61 o 18 2 0 1.03 15.10 30.13 o 19 2 0 22.38 -2.55 36.31 o 20 2 0 29.12 37.70 63.21 o 1 3 0 2006.30 2312.08 67.97 o 2 3 0 620.19 723.09 24.88 o 3 3 0 13.42 15.90 7.67 o 4 3 0 2094.00 2209.83 46.89 o 5 3 0 1908.67 2008.79 46.34 o 6 3 0 3348.10 3569.96 72.39 o 7 3 0 1296.70 1109.20 30.14 o 8 3 0 2672.29 2385.08 53.66 o 9 3 0 824.98 909.90 29.59 o 10 3 0 370.34 278.51 19.91 o 11 3 0 2.31 4.43 11.73 o 12 3 0 555.52 582.28 30.24 o 13 3 0 49.22 44.53 19.79 o 14 3 0 4.09 -10.44 18.16 o 15 3 0 233.06 253.04 27.89 o 16 3 0 85.71 123.19 27.26 o 17 3 0 53.62 75.61 29.38 o 18 3 0 31.72 -1.94 37.60 o 19 3 0 6.66 -8.32 46.74 o 0 4 0 26638.04 31174.40 900.35 o 1 4 0 480.27 556.22 43.18 o 2 4 0 33.21 61.19 14.76 o 3 4 0 628.27 584.90 20.66 o 4 4 0 45.56 43.56 8.83 o 5 4 0 1489.87 1441.71 37.80 o 6 4 0 4840.34 4561.96 98.95 o 7 4 0 5106.48 4638.39 101.36 o 8 4 0 4413.01 4053.83 91.41 o 9 4 0 728.28 599.33 36.18 o 10 4 0 57.39 89.63 14.72 o 11 4 0 350.50 381.93 30.24 o 12 4 0 5.45 24.21 15.11 o 13 4 0 419.52 496.78 31.20 o 14 4 0 44.66 26.54 20.14 o 15 4 0 10.97 39.68 28.11 o 16 4 0 41.21 25.91 31.37 o 17 4 0 65.17 88.69 39.09 o 18 4 0 70.33 89.82 43.19 o 19 4 0 74.26 122.13 49.42 o 1 5 0 1253.19 1350.64 45.05 o 3 5 0 838.94 921.59 33.04 o 4 5 0 1219.08 1263.27 51.93 o 5 5 0 2731.40 2532.83 60.42 o 6 5 0 3.45 -9.13 10.76 o 7 5 0 886.79 945.00 34.18 o 8 5 0 1859.06 1842.69 51.86 o 9 5 0 50.42 52.49 15.21 o 10 5 0 4.63 15.49 13.93 o 11 5 0 16.40 1.80 16.19 o 12 5 0 3.02 29.87 18.35 o 13 5 0 79.09 55.48 20.55 o 14 5 0 113.58 99.46 31.76 o 15 5 0 6.69 5.55 31.32 o 16 5 0 32.87 58.07 35.55 o 17 5 0 74.04 36.66 41.21 o 18 5 0 11.12 53.52 47.01 o 0 6 0 998.78 1207.28 119.96 o 1 6 0 1858.29 1740.35 48.05 o 2 6 0 1.59 13.70 11.46 o 3 6 0 60.48 37.87 14.96 o 4 6 0 57.48 83.34 14.08 o 5 6 0 225.62 233.82 20.87 o 6 6 0 6840.32 6169.51 133.30 o 7 6 0 3151.08 2891.97 72.59 o 8 6 0 614.64 576.87 53.46 o 9 6 0 340.37 314.14 23.69 o 10 6 0 1133.25 1050.86 44.19 o 11 6 0 18.78 30.85 25.92 o 12 6 0 788.33 818.33 53.38 o 13 6 0 5.03 12.22 29.76 o 14 6 0 320.38 311.12 43.60 o 15 6 0 0.31 2.38 34.06 o 16 6 0 254.05 252.56 56.28 o 17 6 0 38.12 78.90 45.78 o 18 6 0 123.60 57.75 57.17 o 1 7 0 1216.05 1271.95 43.28 o 2 7 0 856.12 891.31 33.74 o 3 7 0 873.36 820.48 53.15 o 4 7 0 395.20 458.77 27.36 o 5 7 0 73.08 90.31 16.61 o 6 7 0 360.00 405.21 26.24 o 7 7 0 77.13 68.94 17.40 o 8 7 0 791.98 858.64 41.29 o 9 7 0 200.79 192.36 31.26 o 10 7 0 30.47 8.39 25.13 o 11 7 0 136.93 126.90 30.75 o 12 7 0 196.95 201.05 36.80 o 13 7 0 28.21 16.79 60.43 o 14 7 0 6.73 -12.42 37.20 o 15 7 0 118.33 91.25 45.07 o 16 7 0 13.97 10.64 59.10 o 17 7 0 5.71 -53.78 51.17 o 0 8 0 263.04 348.87 53.22 o 1 8 0 3045.11 2916.33 81.62 o 2 8 0 545.20 554.19 35.58 o 3 8 0 55.82 32.92 39.66 o 4 8 0 538.13 612.19 34.35 o 5 8 0 2405.77 2147.36 63.17 o 6 8 0 228.20 277.71 26.19 o 7 8 0 1677.63 1607.45 71.41 o 8 8 0 60.63 67.26 28.36 o 9 8 0 0.61 12.33 25.49 o 10 8 0 26.14 17.51 28.54 o 11 8 0 1040.36 1150.33 67.21 o 12 8 0 1.32 7.21 34.61 o 13 8 0 805.02 779.57 63.90 o 14 8 0 13.41 87.96 58.75 o 15 8 0 7.81 3.43 63.05 o 16 8 0 50.65 -10.47 52.74 o 1 9 0 716.29 757.35 45.98 o 2 9 0 407.75 364.90 35.42 o 3 9 0 183.82 212.31 31.99 o 4 9 0 88.87 106.24 28.55 o 5 9 0 71.76 54.29 25.79 o 6 9 0 3.29 -25.16 26.15 o 7 9 0 22.33 13.88 28.11 o 8 9 0 16.75 36.12 31.73 o 9 9 0 178.89 170.93 37.30 o 10 9 0 63.34 94.30 34.82 o 11 9 0 60.29 94.85 54.34 o 12 9 0 21.60 -49.99 46.22 o 13 9 0 91.54 40.06 55.79 o 14 9 0 27.28 62.74 61.29 o 15 9 0 8.10 85.37 65.45 o 0 10 0 3467.93 3053.20 131.31 o 1 10 0 3.17 -26.28 30.20 o 2 10 0 354.11 313.12 53.59 o 3 10 0 503.99 623.44 49.90 o 4 10 0 338.30 151.05 88.29 o 5 10 0 11.37 11.10 30.22 o 6 10 0 953.57 989.83 88.95 o 7 10 0 83.55 97.64 35.56 o 8 10 0 44.49 79.68 45.46 o 9 10 0 99.31 244.25 87.75 o 10 10 0 246.04 194.11 59.61 o 11 10 0 0.04 -14.56 51.54 o 12 10 0 310.35 334.00 84.59 o 13 10 0 93.24 77.77 63.77 o 1 11 0 32.51 54.99 56.79 o 2 11 0 413.82 474.37 114.88 o 3 11 0 176.87 96.37 42.31 o 4 11 0 164.85 213.79 61.79 o 5 11 0 0.69 -19.05 39.74 o 6 11 0 209.62 160.73 79.84 o 7 11 0 0.25 -61.09 50.81 o 8 11 0 102.76 99.86 55.01 o 9 11 0 3.53 10.11 53.56 o 10 11 0 2.44 -12.27 57.17 o 11 11 0 15.96 -31.37 57.06 o 0 12 0 286.40 235.10 103.83 o 1 12 0 254.31 248.40 121.98 o 2 12 0 8.87 84.42 91.38 o 3 12 0 0.02 26.17 86.95 o 4 12 0 1.38 -13.51 128.32 o 5 12 0 370.38 503.11 70.42 o 6 12 0 98.54 32.60 52.31 o 7 12 0 17.69 -46.52 57.35 o 8 12 0 22.06 -56.49 59.91 o 4 13 0 30.21 179.81 128.32 o -19 0 1 12.22 -35.84 48.40 o -17 0 1 33.46 -8.84 37.26 o -15 0 1 2078.11 2137.30 83.91 o -13 0 1 2291.95 2224.88 79.73 o -11 0 1 0.95 21.14 15.49 o -9 0 1 1299.78 1030.71 43.05 o -7 0 1 17210.90 17718.37 450.75 o -5 0 1 96.14 91.24 11.50 o -3 0 1 11064.51 13109.93 378.57 o -1 0 1 92962.35 50048.75 2524.52 o 1 0 1 4.26 -21.03 14.02 o 3 0 1 30204.90 34264.46 853.20 o 5 0 1 61.06 90.74 11.81 o 7 0 1 215.28 247.65 20.01 o 9 0 1 7343.03 7683.00 207.96 o 11 0 1 2352.56 2099.46 73.38 o 13 0 1 126.49 129.32 24.01 o 15 0 1 1272.26 1218.60 75.14 o 17 0 1 360.47 411.09 55.93 o 19 0 1 1.15 -29.66 50.54 o -20 1 1 11.56 54.65 44.81 o -19 1 1 0.16 9.39 33.62 o -18 1 1 22.90 44.86 29.49 o -17 1 1 10.73 -21.02 29.66 o -16 1 1 10.00 26.69 21.31 o -15 1 1 260.85 325.02 29.07 o -14 1 1 8.67 -2.18 17.25 o -13 1 1 580.78 560.78 31.84 o -12 1 1 15.05 10.91 11.83 o -11 1 1 91.18 94.14 13.19 o -10 1 1 7.71 23.61 9.84 o -9 1 1 256.53 321.81 18.78 o -8 1 1 1293.83 1354.55 35.97 o -7 1 1 8979.60 9015.82 177.75 o -6 1 1 3914.10 4145.94 80.44 o -5 1 1 2392.09 2919.18 57.71 o -4 1 1 2570.11 2835.04 54.90 o -3 1 1 2529.44 2574.84 49.21 o -2 1 1 31.55 34.58 3.53 o -1 1 1 39.21 47.31 8.23 o 0 1 1 5231.79 6045.45 115.85 o 2 1 1 11651.39 13810.63 245.67 o 3 1 1 475.50 562.57 14.96 o 4 1 1 882.76 1022.92 25.31 o 5 1 1 2998.49 2934.85 58.63 o 6 1 1 1779.59 1750.64 41.39 o 7 1 1 7641.08 8230.41 163.80 o 8 1 1 3553.80 3436.03 72.66 o 9 1 1 2518.97 2452.55 55.39 o 10 1 1 115.08 110.45 13.09 o 11 1 1 147.42 159.22 15.96 o 12 1 1 155.57 166.95 17.72 o 13 1 1 1.89 -8.10 14.37 o 14 1 1 0.73 11.38 16.98 o 15 1 1 15.34 44.64 21.38 o 16 1 1 32.07 8.51 23.58 o 17 1 1 208.68 191.22 41.04 o 18 1 1 3.40 5.80 31.91 o 19 1 1 0.95 37.21 38.71 o -20 2 1 265.06 271.75 60.12 o -19 2 1 1.58 19.88 43.49 o -18 2 1 2.24 -5.92 27.67 o -17 2 1 0.20 -1.58 25.81 o -16 2 1 120.44 110.46 25.33 o -15 2 1 29.18 5.96 18.06 o -14 2 1 1763.80 1708.81 59.05 o -13 2 1 59.12 64.00 17.33 o -12 2 1 1176.48 1196.11 38.47 o -11 2 1 631.55 650.21 33.82 o -10 2 1 50.77 44.07 11.21 o -9 2 1 82.83 97.31 11.65 o -8 2 1 1548.90 1425.43 35.57 o -7 2 1 1549.21 1438.20 34.62 o -6 2 1 4299.95 4288.81 83.51 o -5 2 1 61.85 88.22 7.73 o -4 2 1 1255.02 1085.50 27.23 o -3 2 1 14.84 16.79 6.86 o -2 2 1 96698.23 111831.66 1961.02 o -1 2 1 5129.81 5560.19 102.46 o 0 2 1 17496.73 21666.81 487.56 o 2 2 1 13547.95 15949.56 304.19 o 3 2 1 4966.34 5427.72 108.76 o 4 2 1 705.65 788.05 24.86 o 5 2 1 954.60 930.77 26.75 o 6 2 1 1208.19 1063.31 27.85 o 7 2 1 15.03 37.38 10.34 o 8 2 1 4143.41 3888.04 79.62 o 9 2 1 3779.31 3637.67 76.81 o 10 2 1 2394.17 2528.08 89.01 o 11 2 1 5.58 22.51 12.83 o 12 2 1 179.55 151.47 24.26 o 13 2 1 267.15 262.54 34.56 o 14 2 1 127.05 168.48 24.57 o 15 2 1 5.27 -12.30 20.30 o 16 2 1 894.48 1003.23 64.06 o 17 2 1 2.29 -6.89 27.17 o 18 2 1 77.74 74.40 33.29 o 19 2 1 2.42 52.24 40.11 o -20 3 1 2.34 34.36 51.42 o -19 3 1 29.77 61.58 42.24 o -18 3 1 5.95 -14.75 34.86 o -17 3 1 40.84 84.90 34.18 o -16 3 1 4.73 -26.27 21.81 o -15 3 1 28.89 33.90 20.71 o -14 3 1 13.89 2.76 17.03 o -13 3 1 38.63 31.16 16.15 o -12 3 1 140.54 120.93 16.97 o -11 3 1 17.74 10.85 11.74 o -10 3 1 36.73 13.78 10.14 o -9 3 1 2330.59 2304.76 53.04 o -8 3 1 218.38 246.27 14.49 o -7 3 1 795.61 834.96 24.94 o -6 3 1 1970.26 1899.00 42.63 o -5 3 1 351.94 443.39 16.82 o -4 3 1 5.31 3.62 6.58 o -3 3 1 835.32 899.36 23.66 o -2 3 1 40.91 42.34 7.45 o -1 3 1 707.78 817.83 25.08 o 0 3 1 6881.10 8450.43 197.45 o 1 3 1 807.96 862.73 25.02 o 2 3 1 308.11 390.23 22.43 o 3 3 1 671.84 751.95 24.15 o 4 3 1 70.58 93.99 10.87 o 5 3 1 6352.34 6408.89 131.11 o 6 3 1 753.08 853.49 28.36 o 7 3 1 1736.70 1608.88 41.01 o 8 3 1 3082.36 2789.38 61.14 o 9 3 1 258.08 310.33 22.06 o 10 3 1 103.06 106.61 15.36 o 11 3 1 137.46 117.65 16.80 o 12 3 1 103.15 102.60 17.31 o 13 3 1 124.47 149.44 20.75 o 14 3 1 1.81 10.31 18.21 o 15 3 1 50.96 32.36 21.65 o 16 3 1 88.30 72.28 26.10 o 17 3 1 114.96 44.91 28.94 o 18 3 1 34.62 34.26 32.36 o 19 3 1 3.18 -27.50 52.73 o -19 4 1 71.52 77.52 50.13 o -18 4 1 0.11 -14.69 36.42 o -17 4 1 4.80 -0.01 34.22 o -16 4 1 0.16 -26.85 28.81 o -15 4 1 483.27 461.44 43.58 o -14 4 1 433.53 448.83 31.25 o -13 4 1 1102.18 1044.73 42.66 o -12 4 1 62.28 77.02 17.27 o -11 4 1 63.72 71.64 15.34 o -10 4 1 44.49 25.86 13.48 o -9 4 1 1907.62 1685.98 47.80 o -8 4 1 3636.47 3479.40 73.68 o -7 4 1 5166.34 4791.54 96.20 o -6 4 1 278.97 332.73 16.13 o -5 4 1 48.88 33.57 8.35 o -4 4 1 961.31 842.87 29.85 o -3 4 1 1064.98 1243.47 31.87 o -2 4 1 188.79 233.55 15.22 o -1 4 1 282.10 346.55 18.57 o 0 4 1 8235.44 8588.25 185.83 o 1 4 1 848.81 1055.06 30.93 o 2 4 1 104.62 52.21 14.62 o 3 4 1 1198.66 1028.12 31.72 o 4 4 1 2171.57 2059.30 55.13 o 5 4 1 1559.96 1551.82 47.47 o 6 4 1 671.68 549.24 31.76 o 7 4 1 82.17 92.83 16.93 o 8 4 1 3355.17 3154.48 75.19 o 9 4 1 2782.99 2593.89 65.60 o 10 4 1 1999.10 1969.71 56.15 o 11 4 1 413.08 423.46 26.22 o 12 4 1 87.90 121.44 18.94 o 13 4 1 17.08 28.92 18.81 o 14 4 1 48.17 66.41 21.10 o 15 4 1 724.69 785.28 43.76 o 16 4 1 164.32 172.34 38.70 o 17 4 1 281.28 223.72 43.63 o 18 4 1 3.13 -0.75 41.74 o 19 4 1 3.41 -4.31 46.11 o -19 5 1 0.44 46.51 56.52 o -18 5 1 16.81 28.92 42.21 o -17 5 1 0.95 11.89 38.58 o -16 5 1 41.87 81.15 36.46 o -15 5 1 204.93 265.11 39.88 o -14 5 1 49.35 67.08 28.87 o -13 5 1 36.43 13.36 23.05 o -12 5 1 364.77 359.67 30.42 o -11 5 1 336.95 321.74 23.51 o -10 5 1 428.52 455.10 26.18 o -9 5 1 147.74 160.70 24.59 o -8 5 1 676.12 662.61 28.67 o -7 5 1 205.96 220.87 17.47 o -6 5 1 112.56 81.28 13.95 o -5 5 1 584.25 548.89 24.28 o -4 5 1 188.34 226.49 17.25 o -3 5 1 242.73 277.74 30.30 o -2 5 1 257.79 300.66 17.97 o -1 5 1 24.15 22.98 11.89 o 0 5 1 1170.73 1402.24 44.64 o 1 5 1 38390.09 43722.23 829.64 o 2 5 1 1476.92 1470.75 44.98 o 3 5 1 36.71 25.95 11.60 o 4 5 1 7.66 17.23 11.62 o 5 5 1 3.61 12.13 10.56 o 6 5 1 175.78 158.30 15.91 o 7 5 1 963.38 976.01 37.89 o 8 5 1 95.46 110.77 15.92 o 9 5 1 1.19 -11.57 20.92 o 10 5 1 373.66 348.29 25.21 o 11 5 1 213.29 199.30 22.81 o 12 5 1 46.00 46.12 18.69 o 13 5 1 49.32 31.32 24.10 o 14 5 1 109.72 123.68 24.70 o 15 5 1 0.26 -48.64 32.43 o 16 5 1 84.22 181.85 45.18 o 17 5 1 161.03 172.81 46.36 o 18 5 1 11.18 97.75 47.89 o -18 6 1 0.43 -3.06 51.91 o -17 6 1 24.07 93.15 50.40 o -16 6 1 131.94 185.07 43.29 o -15 6 1 145.96 155.91 38.87 o -14 6 1 219.49 274.47 38.52 o -13 6 1 349.82 356.81 39.66 o -12 6 1 386.84 445.87 41.20 o -11 6 1 349.93 312.40 36.51 o -10 6 1 51.39 28.11 22.58 o -9 6 1 887.33 924.60 37.03 o -8 6 1 2795.61 2770.78 70.44 o -7 6 1 5005.66 4858.89 109.27 o -6 6 1 2731.54 2546.16 64.69 o -5 6 1 1845.08 1845.39 47.39 o -4 6 1 896.30 907.80 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