#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230101.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_2230101_Fobs loop_ _publ_author_name 'Gupta, Gajendra' 'Therrien, Bruno' 'Kim, Jinkwon' _publ_section_title ; [Bis(2-pyridyl-\kN)amine]chlorido(\h^6^-hexamethylbenzene)ruthenium(II) hexafluoridophosphate dichloromethane solvate ; _journal_coeditor_code OM2411 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m548 _journal_volume 67 _journal_year 2011 _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 93.621 _cell_angle_gamma 90.000 _cell_length_a 15.5241 _cell_length_b 9.1644 _cell_length_c 18.9108 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.6367 _[local]_cod_data_source_file om2411Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.16 _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 9641.77 10288.22 207.91 o 4 0 0 61656.22 53757.04 877.09 o 6 0 0 8464.99 8947.84 130.11 o 8 0 0 22149.41 22604.51 369.56 o 10 0 0 5135.19 4926.84 127.20 o 12 0 0 6662.95 6542.51 167.37 o 14 0 0 1901.89 1878.99 63.92 o 16 0 0 4995.35 4613.29 188.71 o 18 0 0 170.86 159.98 31.34 o 20 0 0 888.25 822.10 67.91 o 22 0 0 463.49 575.27 62.03 o 1 1 0 22890.91 19919.68 532.30 o 2 1 0 53238.02 43086.29 1540.15 o 3 1 0 5648.18 5901.56 63.99 o 4 1 0 2550.03 2676.99 30.49 o 5 1 0 414.02 371.95 6.38 o 6 1 0 55801.07 49658.28 1059.86 o 7 1 0 3095.79 3429.65 42.02 o 8 1 0 1275.23 1332.68 19.18 o 9 1 0 785.03 854.33 15.99 o 10 1 0 10858.09 10523.08 132.61 o 11 1 0 370.26 384.43 11.75 o 12 1 0 17.50 40.80 6.15 o 13 1 0 1173.89 1135.73 31.18 o 14 1 0 598.24 747.57 39.57 o 15 1 0 74.53 50.97 10.88 o 16 1 0 565.68 473.36 28.79 o 17 1 0 493.21 459.64 45.06 o 18 1 0 2792.86 2730.14 94.19 o 19 1 0 101.24 127.88 21.93 o 20 1 0 139.08 135.50 23.07 o 21 1 0 173.85 204.68 27.60 o 22 1 0 2428.77 2490.00 97.56 o 0 2 0 2760.87 2794.01 47.12 o 1 2 0 66740.48 49870.71 1594.60 o 2 2 0 5465.62 5854.02 80.71 o 3 2 0 6.57 10.60 2.50 o 4 2 0 1075.53 1121.98 18.48 o 5 2 0 1395.35 1346.12 20.36 o 6 2 0 354.29 344.64 6.66 o 7 2 0 2221.62 2375.77 37.74 o 8 2 0 3504.29 3407.14 42.48 o 9 2 0 3390.07 3298.71 41.84 o 10 2 0 81.72 57.87 3.95 o 11 2 0 19.91 36.24 4.60 o 12 2 0 4562.36 4729.34 80.35 o 13 2 0 510.31 501.28 20.53 o 14 2 0 131.83 131.05 12.13 o 15 2 0 1026.11 981.23 36.80 o 16 2 0 1985.32 1824.60 62.44 o 17 2 0 341.50 315.04 22.22 o 18 2 0 2.82 24.34 12.71 o 19 2 0 1129.95 1133.05 55.41 o 20 2 0 418.97 374.01 33.92 o 21 2 0 0.82 4.94 13.62 o 22 2 0 89.50 63.99 31.34 o 1 3 0 17041.78 17158.02 205.00 o 2 3 0 1775.17 1806.18 31.90 o 3 3 0 9338.11 9970.79 123.07 o 4 3 0 1044.80 1160.29 46.18 o 5 3 0 18749.36 18404.16 283.80 o 6 3 0 319.89 442.76 11.93 o 7 3 0 12231.37 12069.99 158.70 o 8 3 0 235.46 337.30 10.94 o 9 3 0 7940.82 8242.28 111.96 o 10 3 0 3779.12 3715.68 55.52 o 11 3 0 162.85 191.28 15.54 o 12 3 0 46.25 55.48 7.18 o 13 3 0 3420.55 3293.80 70.97 o 14 3 0 2149.70 2202.54 91.70 o 15 3 0 312.18 291.07 18.15 o 16 3 0 784.23 743.50 29.57 o 17 3 0 1682.83 1640.53 84.74 o 18 3 0 148.12 180.95 19.39 o 19 3 0 1066.06 941.64 51.48 o 20 3 0 3.84 9.20 28.08 o 21 3 0 1255.08 1260.54 93.38 o 22 3 0 36.96 46.36 31.34 o 0 4 0 2737.32 2926.78 52.66 o 1 4 0 17700.16 17618.67 199.16 o 2 4 0 4785.53 4667.81 60.03 o 3 4 0 35280.94 35795.53 446.29 o 4 4 0 536.82 542.76 18.44 o 5 4 0 1487.22 1561.53 43.32 o 6 4 0 995.07 960.51 27.99 o 7 4 0 16702.33 15864.65 225.67 o 8 4 0 660.09 664.80 16.21 o 9 4 0 2234.33 2289.36 37.71 o 10 4 0 422.77 433.62 13.72 o 11 4 0 12821.78 12492.68 207.69 o 12 4 0 217.93 255.17 13.12 o 13 4 0 2475.35 2449.79 58.13 o 14 4 0 27.37 13.12 8.08 o 15 4 0 3304.12 3261.74 76.56 o 16 4 0 2.53 4.80 8.65 o 17 4 0 2543.13 2424.90 72.34 o 18 4 0 19.56 20.95 15.00 o 19 4 0 1332.76 1364.34 64.17 o 20 4 0 0.86 13.71 17.08 o 21 4 0 444.18 415.29 54.20 o 1 5 0 3111.21 3294.14 61.89 o 2 5 0 3357.70 3106.32 43.02 o 3 5 0 2538.44 2767.30 41.05 o 4 5 0 466.29 497.77 11.78 o 5 5 0 9517.24 9650.38 119.75 o 6 5 0 2197.53 2339.70 41.63 o 7 5 0 1593.09 1554.22 30.91 o 8 5 0 356.09 338.99 11.67 o 9 5 0 10769.67 10739.77 145.68 o 10 5 0 34.49 44.25 5.83 o 11 5 0 2087.26 2144.52 43.50 o 12 5 0 101.86 81.34 8.92 o 13 5 0 4904.89 4733.44 96.83 o 14 5 0 131.54 132.44 13.81 o 15 5 0 2283.32 2253.08 58.53 o 16 5 0 0.92 -8.51 8.86 o 17 5 0 778.32 729.98 36.44 o 18 5 0 754.15 720.06 37.46 o 19 5 0 694.02 715.01 63.99 o 20 5 0 3.64 6.53 20.90 o 0 6 0 15.35 33.71 6.39 o 1 6 0 665.35 580.17 24.14 o 2 6 0 162.88 156.38 7.68 o 3 6 0 325.38 278.24 10.06 o 4 6 0 813.26 739.75 15.23 o 5 6 0 186.59 215.55 8.51 o 6 6 0 1407.25 1530.18 31.41 o 7 6 0 630.01 657.64 18.71 o 8 6 0 1075.00 1223.04 27.76 o 9 6 0 4495.05 4449.52 68.05 o 10 6 0 112.11 99.91 7.91 o 11 6 0 135.58 184.11 11.96 o 12 6 0 3403.36 3576.56 80.92 o 13 6 0 95.44 119.61 11.11 o 14 6 0 322.97 334.60 23.11 o 15 6 0 178.21 194.73 19.60 o 16 6 0 2006.21 1996.96 79.14 o 17 6 0 313.96 321.38 32.31 o 18 6 0 51.95 59.17 19.33 o 19 6 0 357.57 391.42 36.90 o 1 7 0 64.04 75.11 6.62 o 2 7 0 11475.20 11551.98 156.19 o 3 7 0 2162.83 2130.40 39.81 o 4 7 0 422.87 413.45 26.01 o 5 7 0 3521.07 3547.87 61.20 o 6 7 0 9361.52 8995.39 136.55 o 7 7 0 71.01 62.82 7.98 o 8 7 0 3387.99 3326.64 59.43 o 9 7 0 46.65 37.24 7.05 o 10 7 0 6639.53 6474.72 95.57 o 11 7 0 0.13 -4.39 6.41 o 12 7 0 1580.13 1489.96 41.30 o 13 7 0 47.43 66.75 12.29 o 14 7 0 2290.22 2290.82 194.59 o 15 7 0 377.74 389.66 33.42 o 16 7 0 34.60 49.56 17.47 o 17 7 0 0.27 5.94 15.46 o 18 7 0 1790.18 1818.91 79.16 o 0 8 0 11738.12 11457.15 221.48 o 1 8 0 102.11 91.12 12.03 o 2 8 0 79.20 52.38 6.80 o 3 8 0 0.60 3.76 7.66 o 4 8 0 8985.45 8515.03 131.06 o 5 8 0 129.08 200.10 13.55 o 6 8 0 683.61 718.72 24.59 o 7 8 0 33.64 18.49 10.18 o 8 8 0 9756.89 9312.31 160.22 o 9 8 0 218.90 161.54 12.20 o 10 8 0 1.10 -3.87 6.12 o 11 8 0 256.35 253.10 18.82 o 12 8 0 1385.18 1283.85 55.23 o 13 8 0 43.98 63.11 13.95 o 14 8 0 50.12 53.49 18.59 o 15 8 0 154.07 119.72 47.67 o 16 8 0 3352.98 3197.95 112.13 o 17 8 0 121.73 125.64 26.77 o 1 9 0 21.28 -1.02 6.79 o 2 9 0 4980.88 4753.32 105.65 o 3 9 0 300.77 267.28 16.03 o 4 9 0 637.74 639.75 25.54 o 5 9 0 32.25 43.46 9.00 o 6 9 0 2151.58 2075.69 57.99 o 7 9 0 143.12 163.69 13.75 o 8 9 0 92.84 129.48 13.10 o 9 9 0 275.25 258.92 16.61 o 10 9 0 1848.94 1898.66 67.46 o 11 9 0 415.01 471.32 30.35 o 12 9 0 178.66 160.86 30.37 o 13 9 0 19.81 22.72 11.76 o 14 9 0 1879.16 1848.19 159.00 o 15 9 0 427.75 385.94 35.14 o 16 9 0 19.48 16.12 16.94 o 0 10 0 89.31 96.64 23.51 o 1 10 0 1282.39 1400.48 54.02 o 2 10 0 61.32 69.86 13.08 o 3 10 0 2474.03 2388.29 64.35 o 4 10 0 1.36 19.84 9.76 o 5 10 0 496.13 481.12 22.44 o 6 10 0 94.10 87.36 12.05 o 7 10 0 932.26 963.55 35.91 o 8 10 0 473.38 466.78 25.71 o 9 10 0 1200.68 1207.77 36.54 o 10 10 0 271.92 237.75 20.42 o 11 10 0 190.31 168.46 18.58 o 12 10 0 1.15 -0.10 10.54 o 13 10 0 326.06 276.28 48.04 o 14 10 0 29.17 20.53 16.27 o 15 10 0 705.89 736.57 48.58 o 1 11 0 3793.38 3834.09 144.96 o 2 11 0 201.80 162.59 22.11 o 3 11 0 3060.46 3055.12 175.00 o 4 11 0 407.46 340.48 28.83 o 5 11 0 1286.49 1398.68 56.55 o 6 11 0 1.99 14.52 22.53 o 7 11 0 1095.97 974.30 58.11 o 8 11 0 23.42 -8.79 13.57 o 9 11 0 2805.57 2641.95 124.07 o 10 11 0 29.29 25.47 24.16 o 11 11 0 163.29 148.23 33.30 o 12 11 0 28.47 30.04 25.47 o 13 11 0 1323.48 1255.02 79.66 o 0 12 0 0.94 -0.65 17.63 o 1 12 0 1788.92 1717.78 67.41 o 2 12 0 72.17 57.50 26.77 o 3 12 0 2654.81 2866.49 93.50 o 4 12 0 0.33 -2.68 14.58 o 5 12 0 1562.70 1624.17 70.85 o 6 12 0 73.27 97.54 20.97 o 7 12 0 2330.89 2309.43 89.46 o 8 12 0 0.42 -6.28 14.43 o 9 12 0 873.69 933.76 71.83 o 10 12 0 5.25 -4.57 22.20 o 11 12 0 1341.88 1463.98 91.42 o 12 12 0 44.33 110.35 32.65 o 13 12 0 383.36 354.57 48.32 o 1 13 0 262.31 245.98 28.58 o 2 13 0 233.92 229.22 30.04 o 3 13 0 240.28 246.58 29.04 o 4 13 0 83.46 68.89 19.85 o 5 13 0 610.94 580.22 75.09 o 6 13 0 15.48 35.10 18.61 o 7 13 0 662.41 738.04 46.26 o 8 13 0 0.02 -6.53 23.51 o 9 13 0 329.29 312.78 48.32 o 1 14 0 172.98 148.88 35.91 o 3 14 0 5.92 -0.65 20.90 o -21 0 1 2.51 -3.26 18.28 o -19 0 1 5161.92 4956.75 211.56 o -17 0 1 1.41 24.16 17.63 o -15 0 1 14275.87 12537.82 438.15 o -13 0 1 0.19 17.01 35.59 o -11 0 1 12009.58 12499.93 331.06 o -9 0 1 2106.59 2023.61 59.56 o -7 0 1 29895.21 28756.63 539.80 o -5 0 1 10741.21 11156.74 212.48 o -3 0 1 8190.00 8005.95 152.17 o -1 0 1 311.38 362.13 11.75 o 1 0 1 36923.58 29099.70 1195.93 o 3 0 1 30536.07 27616.50 393.36 o 5 0 1 35305.36 32392.18 928.28 o 7 0 1 3432.77 3561.77 61.45 o 9 0 1 51183.47 49186.92 996.40 o 11 0 1 184.22 251.89 14.87 o 13 0 1 12187.07 12861.80 312.34 o 15 0 1 1278.87 1148.59 68.56 o 17 0 1 6136.95 5503.95 220.71 o 19 0 1 579.79 566.13 54.85 o 21 0 1 597.56 488.43 56.16 o -22 1 1 21.62 59.42 30.04 o -21 1 1 1061.58 1021.23 56.32 o -20 1 1 182.41 159.11 23.96 o -19 1 1 5.50 -1.81 11.31 o -18 1 1 14.11 34.12 14.29 o -17 1 1 3054.33 2950.35 97.42 o -16 1 1 129.58 108.26 14.57 o -15 1 1 36.47 26.34 9.33 o -14 1 1 841.20 875.15 42.98 o -13 1 1 6400.94 6464.83 144.86 o -12 1 1 1896.84 1974.16 44.34 o -11 1 1 1315.26 1333.85 29.49 o -10 1 1 82.89 69.88 4.81 o -9 1 1 4513.59 4181.25 56.26 o -8 1 1 2648.30 2637.41 37.10 o -7 1 1 724.48 723.02 14.11 o -6 1 1 120.64 169.81 5.00 o -5 1 1 7752.67 7829.84 97.09 o -4 1 1 1176.18 1200.43 16.30 o -3 1 1 1016.54 1260.32 21.76 o -2 1 1 707.24 602.20 16.75 o -1 1 1 27623.25 24104.22 550.19 o 0 1 1 560.96 790.30 10.85 o 1 1 1 858.33 896.35 12.40 o 2 1 1 8333.93 8668.20 106.50 o 3 1 1 11495.37 12174.20 148.09 o 4 1 1 847.91 903.25 13.63 o 5 1 1 870.32 1024.31 14.75 o 6 1 1 1193.30 1431.51 20.00 o 7 1 1 24038.07 25509.37 308.09 o 8 1 1 646.42 826.03 14.83 o 9 1 1 1425.95 1403.07 22.65 o 10 1 1 0.38 13.41 3.77 o 11 1 1 13665.03 13516.14 182.28 o 12 1 1 469.60 530.32 18.82 o 13 1 1 325.73 379.29 15.06 o 14 1 1 58.64 64.67 9.36 o 15 1 1 5605.52 5328.67 174.31 o 16 1 1 929.02 835.83 34.41 o 17 1 1 34.10 15.96 11.31 o 18 1 1 305.90 252.62 26.31 o 19 1 1 1695.16 1716.11 71.31 o 20 1 1 85.95 96.67 21.22 o 21 1 1 478.53 501.22 39.89 o 22 1 1 27.38 52.10 19.45 o -22 2 1 131.87 164.55 38.53 o -21 2 1 119.33 108.48 27.43 o -20 2 1 457.09 478.25 37.85 o -19 2 1 145.43 144.62 22.85 o -18 2 1 399.77 452.05 33.42 o -17 2 1 48.57 38.90 12.69 o -16 2 1 703.46 550.09 27.85 o -15 2 1 299.02 261.64 19.08 o -14 2 1 1933.67 1864.27 66.65 o -13 2 1 998.59 1000.31 30.48 o -12 2 1 2.27 1.46 4.52 o -11 2 1 1063.96 981.24 20.28 o -10 2 1 4453.42 4779.40 64.27 o -9 2 1 604.79 634.91 11.74 o -8 2 1 6218.73 6810.88 79.90 o -7 2 1 1021.83 1133.33 16.41 o -6 2 1 9096.89 8898.36 101.77 o -5 2 1 150.81 231.54 6.08 o -4 2 1 4538.34 4828.18 60.65 o -3 2 1 13931.58 13473.15 224.04 o -2 2 1 481.30 515.47 10.08 o -1 2 1 8996.22 9535.06 142.19 o 0 2 1 14599.59 14785.68 232.05 o 1 2 1 15754.90 15900.66 314.86 o 2 2 1 7280.32 7577.80 100.76 o 3 2 1 4275.23 4523.02 56.49 o 4 2 1 15916.60 16938.81 190.89 o 5 2 1 566.20 578.45 9.85 o 6 2 1 277.56 367.26 6.63 o 7 2 1 639.97 592.09 14.06 o 8 2 1 2649.15 2525.80 30.84 o 9 2 1 47.00 44.31 3.87 o 10 2 1 861.90 860.39 14.87 o 11 2 1 2374.28 2161.69 36.76 o 12 2 1 8.80 13.92 4.68 o 13 2 1 38.82 69.16 9.36 o 14 2 1 625.57 722.39 26.35 o 15 2 1 29.86 19.22 9.14 o 16 2 1 325.08 305.92 19.42 o 17 2 1 446.92 429.99 37.17 o 18 2 1 321.49 262.83 26.31 o 19 2 1 22.65 29.72 14.41 o 20 2 1 17.28 3.92 15.67 o 21 2 1 740.92 757.15 48.71 o 22 2 1 41.55 3.26 22.85 o -22 3 1 677.67 544.58 63.99 o -21 3 1 44.91 39.65 19.84 o -20 3 1 1554.97 1605.45 72.26 o -19 3 1 286.28 317.88 30.93 o -18 3 1 1431.77 1437.96 59.59 o -17 3 1 4.95 1.55 9.64 o -16 3 1 1880.87 1900.46 58.61 o -15 3 1 423.24 412.44 21.39 o -14 3 1 3050.53 3145.64 69.74 o -13 3 1 0.13 5.80 6.34 o -12 3 1 4858.27 4714.17 92.70 o -11 3 1 251.35 280.69 12.16 o -10 3 1 595.96 572.71 13.78 o -9 3 1 9.60 6.52 3.35 o -8 3 1 3792.73 3778.14 54.97 o -7 3 1 0.39 19.72 3.78 o -6 3 1 3770.98 3675.09 52.70 o -5 3 1 3276.55 3074.64 44.61 o -4 3 1 2732.14 2790.60 44.05 o -3 3 1 1574.81 1948.58 25.24 o -2 3 1 14630.18 14707.91 165.91 o -1 3 1 16403.22 15813.21 228.38 o 0 3 1 14213.13 14356.57 161.86 o 1 3 1 79.52 121.86 6.34 o 2 3 1 21082.50 20350.52 301.72 o 3 3 1 255.01 317.83 7.10 o 4 3 1 15908.54 15297.92 207.55 o 5 3 1 3576.29 3984.39 70.68 o 6 3 1 5500.80 5999.59 105.99 o 7 3 1 166.89 201.21 8.32 o 8 3 1 4258.11 4556.92 75.99 o 9 3 1 142.99 186.22 10.58 o 10 3 1 14286.57 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