#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219957.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_2219957_Fobs loop_ _publ_author_name 'Jude, Hershel' 'White, Peter S.' 'Dattelbaum, Dana M.' 'Rocha, Reginaldo C.' _publ_section_title ; trans-Diaquabis(2,2'-bipyridine-\k^2^N,N')ruthenium(II) bis(trifluoromethanesulfonate) ; _journal_coeditor_code PK2108 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1388 _journal_page_last m1389 _journal_volume 64 _journal_year 2008 _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 93.095 _cell_angle_gamma 90.000 _cell_length_a 8.6569 _cell_length_b 14.1272 _cell_length_c 11.3226 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8222 _[local]_cod_data_source_file pk2108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c07280 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 196.34 _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 1 0 0 14853.37 15175.05 594.53 o 2 0 0 3262.51 3417.10 113.53 o 3 0 0 310.76 382.55 11.66 o 4 0 0 109.64 96.68 7.23 o 5 0 0 2661.75 2374.99 71.86 o 6 0 0 10666.68 9740.45 331.44 o 7 0 0 2960.42 2833.83 73.30 o 8 0 0 16.20 29.19 7.02 o 9 0 0 306.45 360.71 16.62 o 10 0 0 1205.81 1256.62 77.50 o 1 1 0 3975.92 3951.30 91.51 o 2 1 0 3383.38 3383.87 71.43 o 3 1 0 277.34 263.94 7.44 o 4 1 0 155.22 164.43 6.69 o 5 1 0 453.51 436.13 14.02 o 6 1 0 203.22 248.13 13.57 o 7 1 0 657.97 620.65 16.80 o 8 1 0 464.33 473.42 13.10 o 9 1 0 623.84 607.59 18.39 o 10 1 0 57.28 63.29 7.99 o 0 2 0 11837.96 12872.35 418.16 o 1 2 0 5278.19 5691.32 113.87 o 2 2 0 5487.19 5470.72 102.30 o 3 2 0 699.00 615.47 14.31 o 4 2 0 1674.11 1675.08 29.05 o 5 2 0 6026.58 6117.17 104.50 o 6 2 0 1619.51 1578.19 39.91 o 7 2 0 2625.27 2637.87 48.96 o 8 2 0 4185.86 4205.48 73.83 o 9 2 0 1648.27 1665.72 45.00 o 10 2 0 822.90 866.93 31.09 o 1 3 0 7510.47 8289.44 208.25 o 2 3 0 203.81 233.09 6.93 o 3 3 0 4.49 0.79 2.37 o 4 3 0 2559.36 2776.14 41.80 o 5 3 0 965.49 1009.13 22.12 o 6 3 0 112.20 86.89 10.71 o 7 3 0 1188.59 1146.97 23.52 o 8 3 0 1053.49 1074.72 24.72 o 9 3 0 180.95 184.44 15.65 o 10 3 0 19.31 52.71 9.52 o 0 4 0 11200.72 11359.27 291.47 o 1 4 0 9729.88 9686.79 170.06 o 2 4 0 8043.58 8450.40 160.10 o 3 4 0 8938.64 9130.76 134.53 o 4 4 0 5834.36 5636.17 85.21 o 5 4 0 5619.96 5602.73 102.36 o 6 4 0 1180.93 1249.56 31.31 o 7 4 0 338.24 350.55 14.55 o 8 4 0 825.40 820.83 27.54 o 9 4 0 1125.59 1186.64 41.72 o 10 4 0 2164.99 2163.63 63.32 o 1 5 0 113.81 111.41 5.13 o 2 5 0 2849.98 2952.77 47.44 o 3 5 0 1876.82 2007.70 32.82 o 4 5 0 913.32 1003.13 21.34 o 5 5 0 152.34 166.23 8.52 o 6 5 0 6.28 5.91 5.69 o 7 5 0 57.46 65.89 8.52 o 8 5 0 58.57 62.58 7.88 o 9 5 0 291.31 270.84 15.13 o 10 5 0 0.23 2.68 8.05 o 0 6 0 260.20 334.96 13.06 o 1 6 0 4032.50 4018.98 66.57 o 2 6 0 2123.16 2193.73 40.19 o 3 6 0 1512.28 1445.47 28.37 o 4 6 0 3099.15 3042.05 71.26 o 5 6 0 4875.22 4922.74 87.46 o 6 6 0 4622.67 4562.25 69.07 o 7 6 0 1239.40 1280.52 27.37 o 8 6 0 776.52 771.40 20.41 o 9 6 0 915.62 1012.26 30.63 o 1 7 0 712.45 761.68 17.62 o 2 7 0 267.23 295.80 12.05 o 3 7 0 1.19 4.44 5.16 o 4 7 0 740.35 728.00 20.12 o 5 7 0 31.20 32.63 7.68 o 6 7 0 763.33 742.59 21.45 o 7 7 0 512.04 491.67 16.21 o 8 7 0 327.41 323.13 19.36 o 9 7 0 33.53 38.47 6.92 o 0 8 0 3023.01 2965.41 82.96 o 1 8 0 1515.49 1411.46 30.52 o 2 8 0 8285.65 7973.11 253.64 o 3 8 0 6774.92 6788.43 144.95 o 4 8 0 2208.46 2189.81 69.86 o 5 8 0 116.37 126.80 6.69 o 6 8 0 1221.40 1200.20 23.48 o 7 8 0 3685.64 3692.98 76.31 o 8 8 0 2860.19 2915.37 61.06 o 9 8 0 1016.76 1021.06 30.94 o 1 9 0 396.57 424.37 15.99 o 2 9 0 25.50 27.35 10.42 o 3 9 0 0.68 26.43 7.25 o 4 9 0 1645.62 1578.65 42.59 o 5 9 0 3.37 10.78 5.36 o 6 9 0 405.98 387.23 15.36 o 7 9 0 43.42 54.80 8.42 o 8 9 0 6.99 7.56 9.41 o 0 10 0 2997.27 2866.96 128.38 o 1 10 0 2809.88 2822.74 89.62 o 2 10 0 3572.45 3651.67 126.18 o 3 10 0 935.66 1022.77 31.71 o 4 10 0 2801.59 2662.52 35.75 o 5 10 0 1378.03 1287.01 22.19 o 6 10 0 864.86 885.11 18.19 o 7 10 0 1307.09 1256.35 30.32 o 8 10 0 982.25 981.96 20.51 o 1 11 0 635.62 642.55 37.92 o 2 11 0 2420.73 2184.04 45.31 o 3 11 0 52.26 46.11 4.13 o 4 11 0 209.97 185.20 6.63 o 5 11 0 798.52 784.56 16.27 o 6 11 0 16.01 13.88 3.82 o 7 11 0 4.35 2.84 4.12 o 8 11 0 81.17 80.94 10.63 o 0 12 0 2176.03 2057.59 64.34 o 1 12 0 1193.60 1158.70 28.65 o 2 12 0 373.92 388.72 11.08 o 3 12 0 3668.87 3499.98 77.59 o 4 12 0 1924.79 1942.91 37.85 o 5 12 0 425.98 428.90 14.13 o 6 12 0 717.32 759.57 17.92 o 7 12 0 849.45 825.67 17.14 o 1 13 0 373.73 416.25 14.70 o 2 13 0 359.68 367.82 16.01 o 3 13 0 159.51 164.97 8.20 o 4 13 0 742.32 754.16 19.74 o 5 13 0 311.15 283.14 10.19 o 6 13 0 114.74 104.07 5.77 o 0 14 0 18.54 22.30 8.82 o 1 14 0 897.55 925.71 48.15 o 2 14 0 2096.04 2194.40 141.32 o 3 14 0 2766.01 2831.64 68.22 o 4 14 0 494.28 521.03 22.27 o 5 14 0 427.89 407.23 17.71 o 6 14 0 203.64 164.23 17.21 o 1 15 0 1425.77 1514.65 35.42 o 2 15 0 310.50 324.01 9.64 o 3 15 0 125.82 116.15 6.96 o 4 15 0 32.06 34.96 3.77 o 5 15 0 888.56 940.40 20.70 o 0 16 0 1487.39 1604.17 44.65 o 1 16 0 939.15 978.21 21.00 o 2 16 0 394.61 395.72 20.47 o 3 16 0 10.23 12.37 2.78 o 1 17 0 8.63 8.68 3.32 o -10 1 1 687.66 753.77 23.36 o -9 1 1 2994.41 2921.94 60.17 o -8 1 1 3615.60 3521.89 63.18 o -7 1 1 1282.45 1326.22 26.38 o -6 1 1 1815.93 1647.69 33.69 o -5 1 1 428.80 394.62 11.16 o -4 1 1 8028.26 8145.99 156.19 o -3 1 1 6337.35 6205.97 126.50 o -2 1 1 22491.52 22718.70 414.27 o -1 1 1 14502.77 14752.30 292.39 o 0 1 1 6573.39 6693.65 111.54 o 1 1 1 2382.23 2552.58 59.60 o 2 1 1 2655.17 2569.00 44.71 o 3 1 1 362.50 348.26 9.37 o 4 1 1 4615.23 4502.50 71.16 o 5 1 1 1909.17 1842.42 37.72 o 6 1 1 3266.65 3329.40 65.37 o 7 1 1 3358.13 3441.46 63.16 o 8 1 1 594.47 628.31 15.60 o 9 1 1 1819.89 1916.70 50.14 o 10 1 1 750.78 793.64 29.80 o -10 2 1 65.56 83.92 8.25 o -9 2 1 304.23 365.59 31.22 o -8 2 1 326.60 323.04 12.41 o -7 2 1 162.03 174.31 8.85 o -6 2 1 1025.20 988.37 23.06 o -5 2 1 3963.59 4332.56 75.57 o -4 2 1 518.13 494.44 12.16 o -3 2 1 9346.25 9210.98 145.99 o -2 2 1 1340.62 1327.93 23.90 o -1 2 1 13909.60 14154.81 251.25 o 0 2 1 254.63 300.07 10.01 o 1 2 1 20979.52 21606.64 367.35 o 2 2 1 673.60 712.99 21.31 o 3 2 1 4021.26 4275.43 66.00 o 4 2 1 40.47 39.78 3.27 o 5 2 1 422.34 477.51 12.00 o 6 2 1 381.83 431.28 17.95 o 7 2 1 702.31 707.22 20.34 o 8 2 1 77.30 81.70 7.20 o 9 2 1 465.52 479.97 24.35 o 10 2 1 290.26 304.49 19.08 o -10 3 1 2943.06 3038.62 142.10 o -9 3 1 1358.66 1422.62 39.71 o -8 3 1 46.90 58.99 6.79 o -7 3 1 369.88 379.18 11.63 o -6 3 1 2038.48 2045.15 44.99 o -5 3 1 6523.98 6553.99 106.27 o -4 3 1 10759.84 10433.34 153.37 o -3 3 1 5938.72 6189.80 89.65 o -2 3 1 1471.42 1429.46 26.21 o -1 3 1 394.14 457.59 10.13 o 0 3 1 14758.17 14826.23 350.44 o 1 3 1 38548.46 39077.32 639.98 o 2 3 1 7230.73 7671.61 130.38 o 3 3 1 6167.74 6320.28 121.27 o 4 3 1 2096.86 2140.63 34.55 o 5 3 1 958.64 986.17 24.28 o 6 3 1 5730.98 5596.77 107.24 o 7 3 1 2510.38 2454.33 46.27 o 8 3 1 459.65 439.19 16.81 o 9 3 1 521.78 606.13 27.09 o 10 3 1 1575.84 1554.79 48.31 o -10 4 1 1.69 7.50 7.45 o -9 4 1 153.77 173.91 14.49 o -8 4 1 187.03 202.22 10.39 o -7 4 1 310.37 303.36 9.55 o -6 4 1 68.16 67.63 10.32 o -5 4 1 47.27 38.34 4.59 o -4 4 1 367.97 386.93 9.39 o -3 4 1 1163.53 1134.36 20.30 o -2 4 1 1013.44 1055.33 24.95 o -1 4 1 6.33 2.53 2.02 o 0 4 1 530.68 576.43 16.50 o 1 4 1 8066.69 8729.37 155.13 o 2 4 1 4.37 14.83 2.84 o 3 4 1 95.55 102.35 4.34 o 4 4 1 12.10 30.37 4.03 o 5 4 1 139.69 129.28 12.54 o 6 4 1 620.09 631.21 24.96 o 7 4 1 755.42 750.92 18.93 o 8 4 1 10.22 24.91 6.45 o 9 4 1 1.36 13.59 9.19 o 10 4 1 58.42 41.01 12.12 o -10 5 1 461.04 419.89 26.24 o -9 5 1 438.44 456.61 26.98 o -8 5 1 1807.53 1748.46 46.32 o -7 5 1 5173.43 4850.04 66.68 o -6 5 1 1635.40 1541.77 38.27 o -5 5 1 2795.71 2942.00 68.77 o -4 5 1 1771.70 1704.47 29.29 o -3 5 1 6330.43 6260.14 89.38 o -2 5 1 3148.98 3028.22 55.25 o -1 5 1 1925.44 1854.52 31.10 o 0 5 1 2283.07 2445.89 43.65 o 1 5 1 1525.82 1651.76 32.65 o 2 5 1 12111.18 12632.51 301.94 o 3 5 1 13604.12 13060.35 323.37 o 4 5 1 6929.91 6979.49 125.63 o 5 5 1 2234.72 2277.95 46.04 o 6 5 1 19.87 40.34 6.81 o 7 5 1 453.64 439.74 14.53 o 8 5 1 5610.75 5385.00 121.34 o 9 5 1 2511.52 2656.72 88.39 o -9 6 1 379.20 419.43 26.20 o -8 6 1 25.02 33.66 6.16 o -7 6 1 18.38 21.95 4.51 o -6 6 1 895.80 852.59 15.60 o -5 6 1 315.64 392.39 14.20 o -4 6 1 540.05 556.49 18.95 o -3 6 1 1330.41 1454.62 24.17 o -2 6 1 1672.19 1704.51 42.15 o -1 6 1 4586.39 4546.31 74.96 o 0 6 1 1150.25 1205.24 26.44 o 1 6 1 1500.02 1481.81 31.00 o 2 6 1 7348.79 7453.83 151.13 o 3 6 1 33.26 45.13 5.19 o 4 6 1 1454.94 1424.38 41.31 o 5 6 1 2555.68 2593.65 49.91 o 6 6 1 808.13 781.27 16.57 o 7 6 1 1028.41 1017.63 24.41 o 8 6 1 508.42 486.78 16.83 o 9 6 1 21.45 24.19 7.61 o -9 7 1 885.00 904.19 25.62 o -8 7 1 1127.72 1210.58 31.17 o -7 7 1 1206.35 1203.85 23.72 o -6 7 1 1471.23 1444.14 23.28 o -5 7 1 2304.18 2210.55 41.70 o -4 7 1 1115.16 1045.44 25.13 o -3 7 1 2262.75 2262.45 60.55 o -2 7 1 8877.37 9126.87 152.80 o -1 7 1 5691.97 5864.32 96.05 o 0 7 1 3205.68 2955.88 57.31 o 1 7 1 731.00 657.40 16.10 o 2 7 1 8525.31 8523.08 158.73 o 3 7 1 3533.33 3519.77 86.77 o 4 7 1 3135.51 2952.47 62.27 o 5 7 1 7575.03 7540.19 148.16 o 6 7 1 639.76 661.70 22.40 o 7 7 1 525.56 555.84 18.06 o 8 7 1 1291.14 1294.62 32.86 o 9 7 1 386.32 383.16 17.07 o -9 8 1 21.50 28.73 6.07 o -8 8 1 1.57 3.33 6.74 o -7 8 1 5.41 3.20 6.52 o -6 8 1 34.79 40.06 4.62 o -5 8 1 535.34 487.94 11.70 o -4 8 1 143.76 166.95 13.24 o -3 8 1 378.08 423.73 20.87 o -2 8 1 414.17 476.38 18.11 o -1 8 1 256.26 276.61 11.23 o 0 8 1 1127.55 1086.00 26.40 o 1 8 1 530.42 543.37 15.85 o 2 8 1 4.30 3.02 4.78 o 3 8 1 10.99 6.30 4.72 o 4 8 1 1639.71 1598.11 39.62 o 5 8 1 1911.43 1791.69 27.07 o 6 8 1 1167.93 1145.10 23.23 o 7 8 1 139.49 155.00 9.96 o 8 8 1 2.78 9.57 6.25 o 9 8 1 4.85 1.87 5.76 o -8 9 1 1567.00 1609.80 36.19 o -7 9 1 1878.79 1865.83 36.80 o -6 9 1 3478.00 3193.05 49.82 o -5 9 1 2459.72 2234.56 47.42 o -4 9 1 1837.92 1757.41 43.99 o -3 9 1 909.02 878.77 31.14 o -2 9 1 3467.31 3444.47 169.59 o -1 9 1 2035.76 1970.77 49.65 o 0 9 1 8028.35 7628.12 171.43 o 1 9 1 308.58 298.58 13.75 o 2 9 1 243.42 237.62 13.28 o 3 9 1 611.84 655.90 22.47 o 4 9 1 715.55 707.34 16.60 o 5 9 1 2582.89 2350.66 47.82 o 6 9 1 1834.05 1732.84 34.12 o 7 9 1 2178.33 2198.95 38.49 o 8 9 1 488.55 480.96 13.91 o -8 10 1 60.81 63.81 7.28 o -7 10 1 179.85 154.82 7.29 o -6 10 1 265.72 277.65 8.34 o -5 10 1 173.93 202.44 8.51 o -4 10 1 314.89 323.17 8.76 o -3 10 1 277.02 278.93 18.82 o -2 10 1 39.24 27.78 9.48 o -1 10 1 535.72 527.25 27.01 o 0 10 1 13.26 9.39 5.25 o 1 10 1 736.19 692.08 25.25 o 2 10 1 1030.81 967.31 36.06 o 3 10 1 89.46 96.03 8.32 o 4 10 1 671.47 600.95 12.70 o 5 10 1 2182.85 2110.23 32.75 o 6 10 1 21.28 28.33 4.27 o 7 10 1 403.36 419.24 11.37 o 8 10 1 222.00 231.62 9.39 o -7 11 1 1949.83 1992.75 36.97 o -6 11 1 979.97 947.82 21.57 o -5 11 1 436.32 428.56 11.73 o -4 11 1 121.58 133.01 6.08 o -3 11 1 2064.65 1984.97 35.19 o -2 11 1 5940.78 5343.71 116.11 o -1 11 1 3630.68 3401.98 152.32 o 0 11 1 2996.71 3061.82 83.77 o 1 11 1 1320.37 1303.53 47.31 o 2 11 1 619.31 590.59 13.89 o 3 11 1 5816.21 5443.97 79.65 o 4 11 1 2887.74 2780.74 41.40 o 5 11 1 17.87 24.49 3.85 o 6 11 1 381.62 364.39 9.37 o 7 11 1 1065.43 1018.21 20.95 o 8 11 1 1034.53 1017.05 47.06 o -7 12 1 167.02 184.79 9.40 o -6 12 1 128.64 139.17 8.17 o -5 12 1 14.34 20.18 5.59 o -4 12 1 807.84 818.81 17.09 o -3 12 1 1089.96 1074.07 23.45 o -2 12 1 115.36 130.48 15.26 o -1 12 1 7.61 10.89 5.35 o 0 12 1 433.06 426.17 15.97 o 1 12 1 178.00 181.18 8.85 o 2 12 1 99.67 130.08 13.86 o 3 12 1 2.43 0.54 4.17 o 4 12 1 3.50 6.62 4.04 o 5 12 1 46.62 39.18 3.90 o 6 12 1 821.56 855.06 17.18 o 7 12 1 1.56 6.39 3.58 o -6 13 1 470.80 505.40 12.38 o -5 13 1 2227.32 2256.61 46.84 o -4 13 1 1867.67 1966.50 46.02 o -3 13 1 1136.71 1159.52 32.58 o -2 13 1 25.92 36.14 15.50 o -1 13 1 1272.39 1269.66 33.03 o 0 13 1 1552.85 1540.11 38.22 o 1 13 1 3114.86 3032.99 74.76 o 2 13 1 639.00 681.37 16.34 o 3 13 1 290.28 284.69 13.65 o 4 13 1 394.51 365.16 12.14 o 5 13 1 989.56 1003.40 21.60 o 6 13 1 2756.58 2728.53 51.05 o -6 14 1 87.35 81.51 7.43 o -5 14 1 36.73 39.80 4.82 o -4 14 1 315.33 312.66 10.89 o -3 14 1 397.05 358.32 22.74 o -2 14 1 30.09 42.88 4.04 o -1 14 1 96.80 99.92 6.52 o 0 14 1 335.48 339.19 16.45 o 1 14 1 45.77 48.80 5.15 o 2 14 1 164.92 166.95 10.44 o 3 14 1 234.98 230.90 12.22 o 4 14 1 647.91 659.07 19.73 o 5 14 1 26.28 22.68 4.42 o 6 14 1 90.70 91.33 9.56 o -5 15 1 328.77 336.48 15.81 o -4 15 1 740.45 775.80 18.33 o -3 15 1 1318.12 1386.40 30.95 o -2 15 1 351.51 392.77 10.85 o -1 15 1 1119.38 1222.23 25.86 o 0 15 1 1533.16 1631.03 33.31 o 1 15 1 1910.88 2061.23 47.88 o 2 15 1 1250.05 1283.49 28.73 o 3 15 1 390.54 432.90 15.19 o 4 15 1 675.60 672.34 15.93 o 5 15 1 1609.78 1598.64 65.12 o -3 16 1 229.61 224.67 6.85 o -2 16 1 0.24 2.50 2.58 o -1 16 1 93.51 114.09 7.59 o 0 16 1 299.66 313.76 11.09 o 1 16 1 45.11 42.57 4.47 o 2 16 1 26.11 33.39 4.91 o 3 16 1 127.99 122.06 5.60 o -1 17 1 697.77 746.33 25.85 o 0 17 1 459.83 459.29 14.13 o 1 17 1 400.96 381.36 9.82 o -10 0 2 3084.27 3087.67 102.77 o -9 0 2 2609.50 2693.79 69.17 o -8 0 2 734.57 850.17 26.03 o -7 0 2 255.76 301.87 17.01 o -6 0 2 132.79 137.62 11.91 o -5 0 2 5005.81 5030.26 109.46 o -4 0 2 15665.26 15833.00 381.59 o -3 0 2 2008.04 1951.16 46.04 o -2 0 2 908.22 1014.04 24.73 o -1 0 2 26.91 24.17 5.06 o 0 0 2 16584.46 17765.12 510.27 o 1 0 2 20050.04 21087.29 1286.29 o 2 0 2 6502.67 6956.15 203.01 o 3 0 2 1811.75 2039.86 51.82 o 4 0 2 118.10 127.12 6.89 o 5 0 2 4848.54 5285.47 128.89 o 6 0 2 4804.84 4688.98 117.05 o 7 0 2 12219.82 12136.71 251.72 o 8 0 2 442.12 468.22 20.06 o 9 0 2 50.55 60.50 26.46 o -10 1 2 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