#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208373.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_2208373_Fobs loop_ _publ_author_name 'Wu, Xiang-Hua' 'Ren, Yong' 'Yu, Guang-Ao' 'Liu, Sheng-Hua' _publ_section_title ; [1,1'-Bis(diphenylphosphino)cobaltocenium-\k^2^P,P']chloro(\h^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate dichloromethane hemisolvate ; _journal_coeditor_code LH6573 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m426 _journal_page_last m428 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.629 _cell_angle_gamma 90.000 _cell_length_a 22.0859 _cell_length_b 19.8170 _cell_length_c 20.7479 _exptl_crystal_F_000 4120.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh6573Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 899.96 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 223529.36 216852.66 1989.64 o 4 0 0 202478.61 219004.25 1655.66 o 6 0 0 36514.46 31957.03 9439.03 o 8 0 0 167946.03 150072.06 26527.22 o 10 0 0 8642.07 9152.75 912.70 o 12 0 0 42764.09 40963.48 2502.64 o 14 0 0 18096.27 15337.99 799.41 o 16 0 0 6646.19 6419.40 653.74 o 18 0 0 27079.90 25438.90 1136.93 o 20 0 0 44227.16 46109.78 1627.24 o 22 0 0 13750.99 14673.55 1001.92 o 24 0 0 0.61 0.00 191.86 o 26 0 0 2081.72 2572.31 596.89 o 3 1 0 3412.02 3917.38 86.15 o 5 1 0 70007.34 83757.51 1347.17 o 7 1 0 44787.79 48270.08 537.19 o 9 1 0 67344.37 72082.40 812.67 o 11 1 0 1916.91 2500.66 123.82 o 13 1 0 83104.45 88684.05 1395.91 o 15 1 0 19413.07 19715.10 533.34 o 17 1 0 5958.48 5986.78 312.08 o 19 1 0 26.26 0.00 138.56 o 21 1 0 106.41 135.01 155.52 o 23 1 0 14.06 0.00 146.64 o 25 1 0 2765.32 3329.79 443.63 o 27 1 0 2040.58 1894.80 376.84 o 0 2 0 135172.48 57827.30 604.00 o 2 2 0 42572.52 44979.88 2386.15 o 4 2 0 1912.22 2118.00 732.17 o 6 2 0 3761.05 3715.31 107.04 o 8 2 0 16754.57 19071.88 334.67 o 10 2 0 1748.32 1690.26 103.18 o 12 2 0 1603.68 1927.75 140.10 o 14 2 0 189.45 149.44 66.80 o 16 2 0 1742.54 1825.31 162.59 o 18 2 0 9230.83 8519.34 322.57 o 20 2 0 12560.78 12248.15 615.50 o 22 2 0 580.62 774.22 228.58 o 24 2 0 1415.68 1305.04 304.53 o 26 2 0 1388.02 1495.10 353.99 o 1 3 0 6611.30 6623.56 2764.98 o 3 3 0 5286.00 5611.40 165.61 o 5 3 0 44974.98 53056.05 1755.80 o 7 3 0 60810.43 62104.54 4267.82 o 9 3 0 12282.16 11148.59 247.33 o 11 3 0 5793.88 6072.94 300.51 o 13 3 0 2523.63 2937.07 168.71 o 15 3 0 1511.20 1530.16 147.95 o 17 3 0 6053.67 5561.19 263.59 o 19 3 0 3740.41 3807.06 250.40 o 21 3 0 990.76 1080.09 258.73 o 23 3 0 182.31 158.48 220.28 o 25 3 0 710.73 628.87 251.23 o 0 4 0 696477.38 494587.66 2586.52 o 2 4 0 872.79 945.07 49.96 o 4 4 0 494.10 401.60 37.41 o 6 4 0 2861.34 2741.85 222.00 o 8 4 0 13882.07 11952.86 433.99 o 10 4 0 1404.53 1161.19 101.52 o 12 4 0 5753.65 6292.74 449.38 o 14 4 0 3010.03 2967.95 174.43 o 16 4 0 4094.44 4588.60 225.93 o 18 4 0 7944.91 7283.84 304.00 o 20 4 0 12462.71 12097.39 453.33 o 22 4 0 4466.26 4321.74 341.49 o 24 4 0 0.81 138.72 167.82 o 26 4 0 261.10 179.19 234.49 o 1 5 0 8291.01 4653.58 2494.04 o 3 5 0 18560.67 20033.22 263.59 o 5 5 0 10795.84 9329.46 289.87 o 7 5 0 38455.09 38757.97 1012.69 o 9 5 0 25392.25 19518.11 7223.02 o 11 5 0 201.94 421.29 76.00 o 13 5 0 51691.00 53001.36 735.07 o 15 5 0 9159.58 8803.46 296.62 o 17 5 0 6165.90 6407.70 277.31 o 19 5 0 50.56 0.00 79.32 o 21 5 0 1.26 0.00 113.09 o 23 5 0 6.24 0.00 114.82 o 25 5 0 4331.86 3932.75 482.05 o 0 6 0 180320.56 187345.39 1534.86 o 2 6 0 101393.02 107544.41 3077.82 o 4 6 0 57.78 43.12 23.91 o 6 6 0 16127.16 13752.37 419.70 o 8 6 0 20942.73 22111.90 563.35 o 10 6 0 13206.87 12426.39 1665.11 o 12 6 0 54.95 38.69 42.31 o 14 6 0 25.07 23.33 54.54 o 16 6 0 1068.21 1085.15 137.92 o 18 6 0 4092.26 3576.34 285.91 o 20 6 0 14347.57 13844.33 528.85 o 22 6 0 2921.96 3211.81 316.99 o 24 6 0 177.45 210.23 155.47 o 26 6 0 872.01 1108.51 461.88 o 1 7 0 605.24 492.47 103.33 o 3 7 0 12063.27 14849.29 316.92 o 5 7 0 24945.27 30118.74 870.04 o 7 7 0 22180.64 20427.90 880.99 o 9 7 0 15679.84 15505.07 448.37 o 11 7 0 1324.90 1656.39 126.55 o 13 7 0 1338.30 962.52 370.35 o 15 7 0 25871.97 26126.61 587.33 o 17 7 0 224.73 6.27 89.42 o 19 7 0 2479.92 2606.42 273.36 o 21 7 0 15.04 14.34 110.70 o 23 7 0 104.08 119.89 175.00 o 25 7 0 497.97 963.03 285.21 o 0 8 0 626.82 1719.61 177.65 o 2 8 0 6307.62 4853.30 1510.76 o 4 8 0 7137.04 7561.21 184.35 o 6 8 0 2496.73 2265.77 114.30 o 8 8 0 13233.56 15404.10 585.39 o 10 8 0 22075.06 22160.94 892.99 o 12 8 0 3933.94 3478.40 175.90 o 14 8 0 1254.18 1695.99 150.64 o 16 8 0 1501.73 889.68 706.45 o 18 8 0 1629.41 1524.09 255.44 o 20 8 0 2750.78 2515.02 279.88 o 22 8 0 2004.51 1900.77 337.53 o 24 8 0 8.32 10.66 168.85 o 1 9 0 1349.27 1764.66 107.68 o 3 9 0 1999.90 2801.18 120.90 o 5 9 0 12590.78 15523.85 281.33 o 7 9 0 37968.10 37002.27 1063.25 o 9 9 0 22686.28 21447.33 832.28 o 11 9 0 215.88 392.48 68.75 o 13 9 0 1616.46 1583.50 178.54 o 15 9 0 7559.50 7371.38 346.21 o 17 9 0 12918.77 11659.24 1063.88 o 19 9 0 2513.89 940.73 776.49 o 21 9 0 4522.19 3754.60 435.75 o 23 9 0 458.22 441.16 208.11 o 25 9 0 1176.70 1160.94 318.32 o 0 10 0 69821.77 68146.55 5709.54 o 2 10 0 54120.66 53857.09 1787.54 o 4 10 0 1666.08 1842.34 112.35 o 6 10 0 23745.84 23018.00 644.10 o 8 10 0 19630.26 18170.95 683.98 o 10 10 0 23296.14 25528.64 719.03 o 12 10 0 10081.22 11641.68 394.09 o 14 10 0 4784.26 3674.36 247.51 o 16 10 0 4686.39 4409.65 463.21 o 18 10 0 3733.58 3811.52 404.27 o 20 10 0 9132.04 8918.06 600.44 o 22 10 0 3883.87 4570.28 488.95 o 24 10 0 99.58 177.74 192.23 o 1 11 0 30414.25 30715.94 1236.66 o 3 11 0 32624.47 34475.06 1309.16 o 5 11 0 217.41 122.38 48.47 o 7 11 0 6463.85 6606.96 187.98 o 9 11 0 3763.65 3218.03 143.00 o 11 11 0 293.09 228.69 92.68 o 13 11 0 233.37 194.97 99.45 o 15 11 0 712.34 858.98 215.88 o 17 11 0 3153.07 3008.49 369.08 o 19 11 0 866.56 963.97 426.35 o 21 11 0 560.38 424.18 213.15 o 23 11 0 275.51 337.57 220.28 o 0 12 0 9199.71 10246.76 635.97 o 2 12 0 5872.83 5766.04 323.18 o 4 12 0 22163.88 19198.63 615.38 o 6 12 0 1470.75 2871.53 163.45 o 8 12 0 15984.63 17665.36 542.20 o 10 12 0 25354.00 24668.36 712.55 o 12 12 0 18839.78 19127.07 522.21 o 14 12 0 2174.35 1919.96 293.65 o 16 12 0 2028.74 2183.44 373.06 o 18 12 0 2790.85 2639.13 369.28 o 20 12 0 1110.22 833.56 252.81 o 22 12 0 321.42 570.02 239.77 o 1 13 0 3278.55 3433.19 159.35 o 3 13 0 10179.18 5857.09 1738.94 o 5 13 0 14980.70 17595.49 355.62 o 7 13 0 15153.70 14321.11 376.61 o 9 13 0 55.80 0.89 54.10 o 11 13 0 2236.22 1874.09 270.07 o 13 13 0 2446.04 2185.17 306.38 o 15 13 0 13937.13 14403.57 667.76 o 17 13 0 13461.76 14263.40 702.96 o 19 13 0 5565.34 5074.95 479.83 o 21 13 0 110.33 116.06 177.56 o 23 13 0 2661.51 3485.50 487.38 o 0 14 0 36954.60 33657.49 1659.21 o 2 14 0 41295.75 43521.07 2856.41 o 4 14 0 55.95 89.82 57.44 o 6 14 0 52256.29 55921.95 1659.22 o 8 14 0 27285.89 24775.51 1625.21 o 10 14 0 19177.56 20033.95 710.86 o 12 14 0 3682.09 3767.29 354.10 o 14 14 0 2.82 0.00 116.09 o 16 14 0 1100.74 991.45 243.65 o 18 14 0 13997.33 13509.32 723.49 o 20 14 0 11937.94 12088.90 710.97 o 22 14 0 2992.40 3492.50 474.64 o 1 15 0 2711.41 2272.74 143.65 o 3 15 0 5248.95 5361.74 455.38 o 5 15 0 5445.24 5786.17 426.35 o 7 15 0 18015.81 17176.18 634.40 o 9 15 0 2777.31 2959.92 320.51 o 11 15 0 666.71 859.02 221.95 o 13 15 0 9149.64 9332.42 547.06 o 15 15 0 4230.88 3842.73 421.98 o 17 15 0 257.81 336.34 203.08 o 19 15 0 121.26 102.77 165.58 o 21 15 0 84.51 174.52 187.97 o 0 16 0 54149.04 55930.96 2636.45 o 2 16 0 6115.93 6011.13 235.16 o 4 16 0 11406.54 3698.92 5340.04 o 6 16 0 4984.74 4177.66 332.75 o 8 16 0 1086.27 1188.11 228.78 o 10 16 0 277.48 303.37 154.79 o 12 16 0 226.30 111.44 150.49 o 14 16 0 1833.73 2163.82 333.43 o 16 16 0 591.05 709.37 235.51 o 18 16 0 43.08 62.05 177.05 o 20 16 0 611.48 1103.79 326.87 o 1 17 0 3352.78 4398.30 263.53 o 3 17 0 1108.90 1220.24 175.33 o 5 17 0 1755.46 1409.97 458.33 o 7 17 0 2783.30 2222.56 298.93 o 9 17 0 7377.84 6474.52 442.95 o 11 17 0 2259.02 2021.35 312.56 o 13 17 0 6.78 0.00 130.35 o 15 17 0 1870.49 1434.09 305.39 o 17 17 0 2245.13 2739.44 408.37 o 19 17 0 2529.83 3082.77 454.77 o 0 18 0 11717.93 10871.93 774.54 o 2 18 0 26956.30 26563.04 1305.05 o 4 18 0 6825.05 6596.33 349.55 o 6 18 0 2401.87 2174.22 301.47 o 8 18 0 8031.47 8855.40 520.75 o 10 18 0 31034.04 31435.94 986.75 o 12 18 0 15000.50 14708.40 708.41 o 14 18 0 228.93 261.72 189.51 o 16 18 0 1849.11 1942.64 369.50 o 18 18 0 7711.56 8100.62 643.08 o 1 19 0 3701.96 3283.44 359.23 o 3 19 0 8578.73 8624.48 525.83 o 5 19 0 17223.68 18397.01 1072.98 o 7 19 0 14100.66 12769.63 792.30 o 9 19 0 808.24 1075.04 246.86 o 11 19 0 119.33 81.72 145.71 o 13 19 0 1810.04 1719.30 326.60 o 15 19 0 6238.77 5840.78 525.00 o 17 19 0 5387.17 5285.14 545.01 o 0 20 0 19760.24 19207.08 1087.19 o 2 20 0 7056.43 7603.95 568.47 o 4 20 0 480.98 213.18 158.21 o 6 20 0 3517.43 3382.38 568.47 o 8 20 0 11780.29 11684.00 622.81 o 10 20 0 2347.16 2238.50 338.91 o 12 20 0 1604.73 1714.89 325.56 o 14 20 0 271.13 77.62 158.65 o 16 20 0 923.69 1168.67 299.47 o 1 21 0 1363.10 1206.97 256.98 o 3 21 0 970.39 1131.23 309.10 o 5 21 0 115.76 341.08 234.49 o 7 21 0 27.55 92.38 206.07 o 9 21 0 419.48 355.29 241.60 o 11 21 0 1411.98 1784.74 540.04 o 13 21 0 2810.78 3054.79 525.83 o 15 21 0 40.32 38.85 188.37 o 0 22 0 677.47 1613.03 433.46 o 2 22 0 2601.10 2763.39 387.27 o 4 22 0 2764.27 2581.90 373.70 o 6 22 0 786.87 1016.13 355.29 o 8 22 0 140.58 241.60 255.81 o 10 22 0 5832.70 5521.24 767.43 o 12 22 0 4766.89 4661.43 739.01 o 1 23 0 260.14 210.67 169.95 o 3 23 0 1321.45 1198.12 272.15 o 5 23 0 751.00 1144.04 376.61 o 7 23 0 28.82 106.59 177.65 o 9 23 0 26.49 0.00 220.28 o 11 23 0 769.70 888.23 348.19 o 0 24 0 1691.46 1620.13 454.77 o 2 24 0 685.08 751.83 241.79 o 4 24 0 649.29 604.00 341.08 o 6 24 0 137.17 362.40 234.49 o 8 24 0 3958.73 4412.72 724.80 o 1 25 0 496.96 624.63 233.60 o 3 25 0 235.81 362.40 291.34 o -27 1 1 2808.09 3067.95 459.56 o -25 1 1 519.44 351.78 223.55 o -23 1 1 449.55 374.24 180.08 o -21 1 1 9704.14 9207.92 547.68 o -19 1 1 19455.40 19218.03 576.98 o -17 1 1 56.67 128.75 55.67 o -15 1 1 2517.53 2814.42 569.02 o -13 1 1 442.04 512.85 125.41 o -11 1 1 1448.41 816.71 177.07 o -9 1 1 48940.17 56310.14 928.20 o -7 1 1 214310.27 219979.31 7221.91 o -5 1 1 144817.06 173531.48 2540.73 o -3 1 1 76927.93 82443.41 7358.53 o -1 1 1 66955.51 14.21 7.11 o 1 1 1 232161.06 216108.36 6650.53 o 3 1 1 21903.90 27437.35 501.54 o 5 1 1 18618.84 19550.28 376.82 o 7 1 1 29335.96 34777.60 571.28 o 9 1 1 8500.89 8687.26 229.64 o 11 1 1 27815.58 26263.62 560.13 o 13 1 1 6597.50 7919.66 263.14 o 15 1 1 27629.40 28101.54 1023.24 o 17 1 1 3187.15 3055.58 321.10 o 19 1 1 1169.06 1256.54 264.04 o 21 1 1 2619.42 2341.05 351.61 o 23 1 1 3527.71 3880.14 444.48 o 25 1 1 567.02 811.71 254.25 o -26 2 1 248.32 208.12 204.87 o -24 2 1 713.91 704.51 262.92 o -22 2 1 725.75 628.70 208.18 o -20 2 1 2461.69 2230.09 251.93 o -18 2 1 1263.73 999.46 145.93 o -16 2 1 5378.69 4364.07 193.97 o -14 2 1 90994.93 94036.06 1065.42 o -12 2 1 85072.84 96578.68 1485.44 o -10 2 1 13002.70 11585.30 234.45 o -8 2 1 5067.43 5588.25 146.15 o -6 2 1 46075.95 47186.98 693.33 o -4 2 1 76318.34 87492.51 2148.21 o -2 2 1 172397.42 174080.75 9505.28 o 0 2 1 180862.55 170496.53 4978.45 o 2 2 1 55197.69 51985.06 2956.25 o 4 2 1 35793.09 49955.78 877.95 o 6 2 1 226149.59 252831.91 4533.07 o 8 2 1 219480.09 229672.31 3220.51 o 10 2 1 55396.86 60705.23 989.72 o 12 2 1 112.31 0.00 45.12 o 14 2 1 34450.73 34728.00 1203.07 o 16 2 1 10608.15 9889.17 599.60 o 18 2 1 19500.13 19382.41 715.67 o 20 2 1 17828.68 18785.86 758.51 o 22 2 1 2707.13 2629.74 405.03 o 24 2 1 73.97 0.00 168.27 o 26 2 1 2938.37 3250.65 457.26 o -27 3 1 10595.07 11390.71 728.35 o -25 3 1 7038.88 6242.30 534.68 o -23 3 1 50.35 89.33 157.74 o -21 3 1 19859.84 18892.09 514.54 o -19 3 1 46687.25 47643.09 758.01 o -17 3 1 2758.73 2994.74 196.34 o -15 3 1 1525.50 1613.37 149.10 o -13 3 1 6004.85 6409.18 207.22 o -11 3 1 2894.31 2591.73 124.41 o -9 3 1 14905.83 16573.71 390.77 o -7 3 1 113197.65 104807.66 9115.69 o -5 3 1 137603.03 151999.34 3689.70 o -3 3 1 53778.61 56676.05 2115.42 o -1 3 1 119980.05 131206.64 6413.67 o 1 3 1 384054.91 336187.03 7425.31 o 3 3 1 40273.64 45292.06 1604.39 o 5 3 1 3657.47 3643.67 120.56 o 7 3 1 23423.55 25885.96 465.64 o 9 3 1 4.85 34.05 37.75 o 11 3 1 16690.33 16025.83 332.80 o 13 3 1 5193.99 5414.95 219.35 o 15 3 1 2995.62 3339.70 282.05 o 17 3 1 99.05 126.58 82.54 o 19 3 1 7297.50 7071.57 371.90 o 21 3 1 12549.17 11635.73 624.82 o 23 3 1 4490.63 4855.34 484.38 o 25 3 1 143.33 106.31 193.40 o -26 4 1 352.95 355.29 236.16 o -24 4 1 11.63 0.00 153.59 o -22 4 1 2.84 33.62 111.21 o -20 4 1 13737.74 12396.00 411.42 o -18 4 1 6942.54 7260.27 301.69 o -16 4 1 2762.14 2980.77 188.54 o -14 4 1 20115.96 20336.94 530.25 o -12 4 1 46789.35 48213.96 1068.96 o -10 4 1 9168.75 5861.38 2301.80 o -8 4 1 9321.74 8350.42 313.13 o -6 4 1 67.01 232.66 35.80 o -4 4 1 9728.71 9497.24 341.46 o -2 4 1 2853.76 3558.89 97.71 o 0 4 1 1353.64 1584.81 465.56 o 2 4 1 36279.06 31025.58 10071.35 o 4 4 1 11387.59 8803.45 1730.48 o 6 4 1 2852.02 2966.54 124.72 o 8 4 1 35526.10 36303.34 815.27 o 10 4 1 1655.80 1970.38 123.93 o 12 4 1 9783.33 9289.21 329.23 o 14 4 1 15643.71 16081.77 381.09 o 16 4 1 3132.76 3143.71 199.95 o 18 4 1 1283.18 1016.10 151.04 o 20 4 1 733.13 758.71 177.65 o 22 4 1 291.16 363.13 195.77 o 24 4 1 1215.36 1073.29 291.34 o 26 4 1 2074.79 2141.34 405.50 o -25 5 1 32.96 0.00 169.95 o -23 5 1 70.36 76.46 128.37 o -21 5 1 81.46 143.72 125.06 o -19 5 1 2055.93 1625.68 186.59 o -17 5 1 296.40 273.24 91.66 o -15 5 1 4.25 74.61 62.44 o -13 5 1 3451.81 3806.86 215.88 o -11 5 1 2629.83 2367.46 315.54 o -9 5 1 1450.33 1791.15 109.66 o -7 5 1 3337.13 3168.68 105.25 o -5 5 1 5764.51 6217.65 216.02 o -3 5 1 11892.69 11672.52 333.33 o -1 5 1 69874.38 75993.95 2497.92 o 1 5 1 10343.86 8617.52 2946.17 o 3 5 1 2887.47 3028.39 538.08 o 5 5 1 7718.11 6744.55 1338.41 o 7 5 1 1998.31 1824.80 223.26 o 9 5 1 681.78 1009.75 93.66 o 11 5 1 8414.00 8649.70 248.91 o 13 5 1 3753.19 3516.61 193.62 o 15 5 1 548.28 642.83 112.77 o 17 5 1 115.80 84.36 76.60 o 19 5 1 561.88 559.26 163.75 o 21 5 1 3376.23 2820.32 297.25 o 23 5 1 229.78 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