#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/57/2225741.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_2225741_Fobs loop_ _publ_author_name 'Tr\'avn\'i\O:O:S)(\m~2~-dimethyl sulfoxide-\k^2^O:S)ruthenium(III)sodium] ; _journal_coeditor_code TK2632 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m348 _journal_page_last m349 _journal_volume 66 _journal_year 2010 _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 98.470 _cell_angle_gamma 90.000 _cell_length_a 11.9042 _cell_length_b 8.0692 _cell_length_c 13.7873 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file tk2632Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm_08_03_slow in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.92 _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 48279.98 51050.81 401.58 o 3 0 0 186.15 190.17 5.13 o 4 0 0 1578.21 1618.57 12.61 o 5 0 0 9070.07 9419.62 86.16 o 6 0 0 26996.03 27236.59 213.96 o 7 0 0 4322.72 4367.96 60.23 o 8 0 0 30191.06 30607.81 310.38 o 9 0 0 1618.32 1602.45 20.22 o 10 0 0 1251.26 1187.75 21.07 o 11 0 0 2841.95 3041.25 66.60 o 12 0 0 404.44 401.33 38.32 o 13 0 0 568.41 547.30 51.45 o 14 0 0 10564.87 11805.79 136.54 o 1 1 0 197.58 176.17 32.54 o 2 1 0 3468.82 3365.26 41.34 o 3 1 0 1527.32 1644.67 13.83 o 4 1 0 76.50 92.70 4.81 o 5 1 0 6543.18 6267.36 24.53 o 6 1 0 64.08 61.72 3.99 o 7 1 0 4789.01 4763.80 47.72 o 8 1 0 570.32 547.56 8.44 o 9 1 0 474.19 437.74 8.67 o 10 1 0 4042.62 4063.03 82.76 o 11 1 0 179.44 172.02 16.64 o 12 1 0 1299.88 1412.67 45.53 o 13 1 0 8.15 5.76 31.21 o 0 2 0 4054.72 4352.33 90.02 o 1 2 0 1521.73 1559.84 10.36 o 2 2 0 3507.00 3426.34 17.15 o 3 2 0 1223.92 1299.21 26.99 o 4 2 0 11206.61 11519.34 74.03 o 5 2 0 1380.49 1389.35 26.41 o 6 2 0 23575.43 23202.80 88.01 o 7 2 0 3166.82 3042.63 21.15 o 8 2 0 19785.00 19388.77 119.58 o 9 2 0 204.37 203.57 9.11 o 10 2 0 6491.72 6464.71 99.98 o 11 2 0 1832.42 1917.68 53.77 o 12 2 0 7306.37 7810.30 122.59 o 13 2 0 127.32 125.37 26.65 o 1 3 0 1300.85 1397.76 7.88 o 2 3 0 6616.47 6982.58 28.86 o 3 3 0 1321.09 1327.10 12.63 o 4 3 0 1104.94 1222.97 29.21 o 5 3 0 5824.82 5753.09 21.20 o 6 3 0 514.62 479.22 6.44 o 7 3 0 235.57 224.40 6.14 o 8 3 0 330.47 346.94 7.22 o 9 3 0 722.44 721.61 13.11 o 10 3 0 10.17 37.15 18.14 o 11 3 0 126.52 141.33 18.09 o 12 3 0 219.48 196.07 21.06 o 13 3 0 44.43 34.92 19.90 o 0 4 0 8047.87 7505.69 29.70 o 1 4 0 1622.81 1745.40 12.38 o 2 4 0 16615.43 16800.13 49.50 o 3 4 0 52.88 76.02 6.31 o 4 4 0 11954.20 11799.19 82.85 o 5 4 0 108.22 114.15 4.97 o 6 4 0 9346.27 9042.49 54.33 o 7 4 0 7.61 24.60 5.31 o 8 4 0 897.97 884.48 19.72 o 9 4 0 1780.39 1699.69 23.38 o 10 4 0 3091.99 3080.59 35.20 o 11 4 0 133.61 133.30 17.73 o 12 4 0 8683.64 9090.97 226.05 o 1 5 0 1982.48 1991.03 14.55 o 2 5 0 10480.08 10456.35 104.77 o 3 5 0 3169.32 3160.64 22.73 o 4 5 0 810.67 792.19 13.60 o 5 5 0 163.47 158.28 5.73 o 6 5 0 1221.21 1215.41 27.03 o 7 5 0 676.31 651.24 19.87 o 8 5 0 16.33 7.60 16.61 o 9 5 0 5.64 28.82 15.48 o 10 5 0 498.12 458.62 16.66 o 11 5 0 289.70 286.23 20.11 o 0 6 0 41086.42 42259.03 283.16 o 1 6 0 4047.89 4214.94 42.92 o 2 6 0 6764.09 6862.99 29.90 o 3 6 0 92.53 98.47 7.92 o 4 6 0 3.40 18.20 6.93 o 5 6 0 3.37 6.19 10.46 o 6 6 0 24551.10 23867.94 207.95 o 7 6 0 5.25 21.15 9.70 o 8 6 0 17790.67 17767.51 232.98 o 9 6 0 1489.06 1431.16 27.21 o 10 6 0 202.54 222.70 23.31 o 1 7 0 16.08 42.61 16.86 o 2 7 0 139.12 137.73 16.89 o 3 7 0 426.28 361.85 19.75 o 4 7 0 1674.05 1607.37 39.62 o 5 7 0 17.88 20.61 21.21 o 6 7 0 2105.00 2069.44 48.36 o 7 7 0 8.86 33.50 20.50 o 8 7 0 325.65 365.58 29.10 o 9 7 0 163.28 168.45 37.99 o 0 8 0 12138.49 12270.97 111.35 o 1 8 0 3304.09 3514.45 150.70 o 2 8 0 5172.37 5250.05 52.38 o 3 8 0 81.25 84.54 17.91 o 4 8 0 1139.78 1111.45 68.62 o 5 8 0 392.24 412.74 22.94 o 6 8 0 2838.22 2933.27 51.89 o 7 8 0 35.88 12.12 23.08 o 1 9 0 564.43 588.75 45.55 o 2 9 0 605.28 630.53 42.29 o 3 9 0 6.65 59.72 18.76 o 4 9 0 901.07 969.20 53.05 o -14 1 1 30.12 59.08 33.98 o -13 1 1 6854.70 7544.31 75.27 o -12 1 1 331.59 359.45 26.71 o -11 1 1 1977.37 2112.89 40.38 o -10 1 1 95.00 92.94 14.83 o -9 1 1 5458.41 5406.34 61.34 o -8 1 1 23.15 37.02 6.11 o -7 1 1 15413.62 14876.43 57.17 o -6 1 1 164.06 146.51 4.85 o -5 1 1 16666.28 16560.14 52.47 o -4 1 1 418.52 512.70 6.07 o -3 1 1 4337.93 4001.80 19.54 o -2 1 1 587.61 632.98 4.97 o -1 1 1 55556.72 62180.97 184.39 o 0 1 1 3536.91 3460.39 992.64 o 1 1 1 39106.92 42767.79 294.29 o 2 1 1 226.29 231.87 4.73 o 3 1 1 7981.30 8039.14 18.86 o 4 1 1 3241.32 3195.10 26.78 o 5 1 1 5843.26 5571.13 54.68 o 6 1 1 60.47 50.17 5.28 o 7 1 1 24523.49 24424.64 82.02 o 8 1 1 2626.16 2593.93 18.13 o 9 1 1 9581.24 9716.44 103.97 o 10 1 1 680.87 636.86 33.40 o 11 1 1 1392.76 1535.63 37.21 o 12 1 1 62.19 72.06 36.27 o 13 1 1 3766.99 4008.20 100.21 o -13 2 1 89.35 84.72 28.71 o -12 2 1 53.99 51.28 17.98 o -11 2 1 297.88 287.57 19.69 o -10 2 1 429.46 391.88 14.69 o -9 2 1 494.45 448.13 14.17 o -8 2 1 3806.97 3768.72 33.11 o -7 2 1 38.47 43.23 4.85 o -6 2 1 124.27 97.80 5.18 o -5 2 1 2.44 18.20 15.27 o -4 2 1 2329.03 2307.94 19.93 o -3 2 1 206.95 257.70 5.62 o -2 2 1 462.31 476.58 5.16 o -1 2 1 36.24 37.25 4.22 o 0 2 1 3474.38 3859.58 17.98 o 1 2 1 4830.85 4786.89 27.98 o 2 2 1 1645.44 1742.86 12.02 o 3 2 1 30.77 24.99 4.73 o 4 2 1 3651.54 3477.29 24.63 o 5 2 1 0.06 18.59 6.75 o 6 2 1 93.42 115.81 5.10 o 7 2 1 1876.42 1871.12 14.54 o 8 2 1 3194.98 3051.98 27.16 o 9 2 1 398.89 437.35 10.41 o 10 2 1 0.28 10.81 11.50 o 11 2 1 171.63 196.18 20.09 o 12 2 1 5.17 21.10 18.08 o 13 2 1 1136.48 1277.15 38.91 o -13 3 1 5817.89 6187.87 54.56 o -12 3 1 17.35 22.33 17.80 o -11 3 1 17752.07 17961.61 237.40 o -10 3 1 8749.83 8788.07 78.62 o -9 3 1 4930.47 4793.28 41.66 o -8 3 1 1237.28 1186.23 10.60 o -7 3 1 2012.62 2020.47 15.53 o -6 3 1 13793.75 13589.24 69.54 o -5 3 1 27810.54 28241.90 100.05 o -4 3 1 9268.70 9453.50 99.13 o -3 3 1 28996.31 30172.96 199.81 o -2 3 1 4998.19 5002.75 28.47 o -1 3 1 233.37 255.66 6.01 o 0 3 1 19370.48 21048.65 121.66 o 1 3 1 10470.76 11018.09 44.50 o 2 3 1 596.53 588.53 6.80 o 3 3 1 49176.30 51716.40 196.24 o 4 3 1 8157.01 7937.42 44.73 o 5 3 1 15197.54 14867.11 54.49 o 6 3 1 705.91 708.36 11.80 o 7 3 1 2739.79 2671.14 21.74 o 8 3 1 1028.14 1028.36 17.30 o 9 3 1 12139.56 11714.79 123.04 o 10 3 1 2937.90 2976.32 35.45 o 11 3 1 13298.19 13358.45 247.86 o 12 3 1 1166.57 1274.74 44.46 o 13 3 1 3175.61 3403.42 154.77 o -12 4 1 273.81 289.00 21.20 o -11 4 1 523.72 533.90 17.04 o -10 4 1 13.16 13.88 14.66 o -9 4 1 675.12 632.02 17.00 o -8 4 1 479.60 440.67 9.47 o -7 4 1 1216.90 1213.50 12.22 o -6 4 1 3881.09 3648.46 34.95 o -5 4 1 297.45 298.74 5.06 o -4 4 1 0.40 3.45 3.77 o -3 4 1 349.35 365.64 5.89 o -2 4 1 1439.13 1419.51 14.90 o -1 4 1 173.87 201.72 11.13 o 0 4 1 813.55 919.12 10.67 o 1 4 1 433.16 425.84 7.80 o 2 4 1 61.46 67.20 6.72 o 3 4 1 3005.72 2971.15 21.57 o 4 4 1 6382.45 6361.14 53.11 o 5 4 1 389.33 365.18 7.71 o 6 4 1 1109.31 1094.88 19.31 o 7 4 1 18.09 30.53 6.45 o 8 4 1 1614.39 1607.25 25.14 o 9 4 1 82.71 194.31 16.01 o 10 4 1 332.90 320.38 30.29 o 11 4 1 330.70 378.74 20.44 o 12 4 1 246.23 283.99 28.75 o -12 5 1 748.73 699.95 30.85 o -11 5 1 2552.39 2501.79 34.58 o -10 5 1 209.25 188.48 16.73 o -9 5 1 3021.25 3004.69 29.12 o -8 5 1 1063.21 1013.72 19.63 o -7 5 1 14485.77 14286.36 121.95 o -6 5 1 81.80 85.06 8.03 o -5 5 1 12437.20 11970.70 126.40 o -4 5 1 1763.06 1715.18 26.12 o -3 5 1 17827.19 17718.97 160.15 o -2 5 1 3425.08 3355.35 37.67 o -1 5 1 26022.66 27284.33 106.61 o 0 5 1 63.58 70.63 6.25 o 1 5 1 25235.53 25886.18 91.01 o 2 5 1 805.45 856.92 8.98 o 3 5 1 6882.24 6840.23 36.04 o 4 5 1 2244.48 2222.06 23.12 o 5 5 1 6300.45 6247.40 38.77 o 6 5 1 22.16 32.14 6.82 o 7 5 1 3267.06 3267.74 82.13 o 8 5 1 1420.70 1373.27 37.73 o 9 5 1 2132.64 2109.28 37.98 o 10 5 1 668.69 661.89 18.79 o 11 5 1 1316.06 1323.84 28.22 o -11 6 1 1523.11 1484.30 48.15 o -10 6 1 67.84 86.01 17.85 o -9 6 1 15.46 0.00 20.29 o -8 6 1 60.48 37.87 22.92 o -7 6 1 652.30 616.70 19.45 o -6 6 1 2081.50 1988.32 32.15 o -5 6 1 1426.54 1393.84 49.62 o -4 6 1 787.29 794.76 23.25 o -3 6 1 1038.08 1021.47 16.04 o -2 6 1 130.31 139.40 9.68 o -1 6 1 3965.77 3908.92 24.64 o 0 6 1 2460.20 2503.71 16.75 o 1 6 1 997.27 977.86 11.61 o 2 6 1 1553.72 1527.43 15.94 o 3 6 1 34.51 30.89 7.43 o 4 6 1 1653.99 1637.67 15.04 o 5 6 1 6525.04 6236.70 70.11 o 6 6 1 301.75 266.49 24.36 o 7 6 1 2169.62 2054.33 50.82 o 8 6 1 15.35 24.02 14.94 o 9 6 1 1174.09 1176.09 25.66 o 10 6 1 19.75 0.00 23.05 o -9 7 1 4263.83 4243.61 75.39 o -8 7 1 796.84 768.71 24.51 o -7 7 1 8013.77 8061.27 336.59 o -6 7 1 404.96 345.90 30.28 o -5 7 1 2281.17 2405.60 40.64 o -4 7 1 36.79 26.04 17.63 o -3 7 1 536.01 575.54 19.69 o -2 7 1 690.54 686.24 47.62 o -1 7 1 4275.25 4377.62 44.75 o 0 7 1 635.77 706.01 23.82 o 1 7 1 8127.84 8233.43 102.73 o 2 7 1 154.04 198.00 13.51 o 3 7 1 2909.57 2951.61 29.14 o 4 7 1 354.62 345.92 21.68 o 5 7 1 6093.68 6153.83 49.70 o 6 7 1 600.00 573.94 59.95 o 7 7 1 16050.20 15922.63 599.15 o 8 7 1 2.99 9.95 25.22 o 9 7 1 9252.61 9280.95 197.63 o -7 8 1 183.44 172.86 25.44 o -6 8 1 62.75 48.17 19.50 o -5 8 1 9.02 7.43 16.50 o -4 8 1 3289.55 3241.56 75.33 o -3 8 1 793.18 788.24 28.38 o -2 8 1 11.84 6.20 18.07 o -1 8 1 41.49 53.25 18.70 o 0 8 1 1217.11 1256.95 30.74 o 1 8 1 268.12 302.18 29.42 o 2 8 1 168.76 150.45 24.47 o 3 8 1 171.35 173.87 17.51 o 4 8 1 90.37 108.22 16.56 o 5 8 1 135.55 139.94 17.19 o 6 8 1 545.34 516.12 26.60 o 7 8 1 289.37 329.63 35.82 o -4 9 1 595.99 631.24 24.49 o -3 9 1 9299.47 9158.76 134.56 o -2 9 1 3.17 32.10 20.83 o -1 9 1 2465.99 2492.91 54.82 o 0 9 1 3247.30 3420.25 140.46 o 1 9 1 3443.21 3445.74 48.85 o 2 9 1 17.76 105.30 59.67 o 3 9 1 7480.17 7511.64 82.07 o 4 9 1 862.20 933.98 32.86 o -14 0 2 8376.02 9143.01 118.83 o -13 0 2 636.84 667.56 48.47 o -12 0 2 5938.91 6385.10 90.61 o -11 0 2 1032.94 1090.95 49.97 o -10 0 2 1675.45 1814.77 53.72 o -9 0 2 1988.77 1908.48 41.13 o -8 0 2 21925.02 20832.71 210.04 o -7 0 2 30789.32 31307.69 304.20 o -6 0 2 48096.54 49714.51 128.66 o -5 0 2 1034.80 1159.46 12.20 o -4 0 2 18315.32 19276.74 71.49 o -3 0 2 8598.47 8641.48 44.71 o -2 0 2 57654.23 59979.44 507.79 o -1 0 2 206.01 222.19 7.54 o 0 0 2 73396.03 80933.64 358.20 o 1 0 2 3441.72 3507.38 18.75 o 2 0 2 1295.63 1338.29 10.77 o 3 0 2 1444.88 1427.31 13.22 o 4 0 2 4031.19 4126.89 32.46 o 5 0 2 215.76 205.06 9.51 o 6 0 2 8423.72 7877.36 88.21 o 7 0 2 1381.49 1369.01 62.33 o 8 0 2 20595.59 20560.72 367.08 o 9 0 2 601.38 635.15 17.33 o 10 0 2 309.27 287.89 14.67 o 11 0 2 672.87 814.76 45.73 o 12 0 2 1466.22 1525.80 55.42 o 13 0 2 28.91 47.94 38.78 o -14 1 2 2646.61 2896.44 52.20 o -13 1 2 41.58 19.16 29.37 o -12 1 2 2185.72 2288.56 41.66 o -11 1 2 1080.16 1106.95 62.81 o -10 1 2 569.07 544.59 13.11 o -9 1 2 2352.77 2266.70 24.95 o -8 1 2 11.30 27.83 4.70 o -7 1 2 10431.00 10070.00 56.83 o -6 1 2 34.21 35.03 3.67 o -5 1 2 71.59 98.78 3.73 o -4 1 2 3809.76 3873.24 11.44 o -3 1 2 9734.79 10083.87 59.79 o -2 1 2 3048.83 3145.79 19.33 o -1 1 2 520.75 537.78 6.63 o 0 1 2 2443.31 2431.74 18.44 o 1 1 2 928.72 1032.80 8.32 o 2 1 2 22.87 53.35 4.11 o 3 1 2 38688.88 41413.55 94.66 o 4 1 2 4556.20 4797.05 60.58 o 5 1 2 7770.55 8221.56 112.07 o 6 1 2 7.49 30.08 5.93 o 7 1 2 10218.76 10014.36 84.01 o 8 1 2 539.63 553.62 8.12 o 9 1 2 3254.34 3165.27 19.57 o 10 1 2 1174.92 1184.16 21.38 o 11 1 2 580.06 680.93 60.61 o 12 1 2 680.81 750.54 32.35 o 13 1 2 240.76 255.48 28.86 o -13 2 2 369.33 389.75 33.61 o -12 2 2 10908.14 10999.19 240.91 o -11 2 2 229.87 230.20 18.94 o -10 2 2 4489.54 4276.03 59.09 o -9 2 2 677.16 624.57 11.53 o -8 2 2 4123.94 3891.41 40.40 o -7 2 2 2590.95 2574.17 14.66 o -6 2 2 22156.33 22247.48 153.17 o -5 2 2 1468.49 1509.74 31.84 o -4 2 2 8278.86 8408.25 32.22 o -3 2 2 3200.97 3518.74 11.26 o -2 2 2 154.55 214.87 6.04 o -1 2 2 3149.60 3293.92 14.96 o 0 2 2 24945.78 26921.48 99.51 o 1 2 2 14.06 24.84 4.82 o 2 2 2 62677.63 67685.45 240.62 o 3 2 2 1345.56 1416.67 13.77 o 4 2 2 21284.88 21429.08 61.69 o 5 2 2 469.32 498.88 15.90 o 6 2 2 18550.45 18005.39 35.99 o 7 2 2 40.91 56.07 5.52 o 8 2 2 22290.80 22119.53 161.59 o 9 2 2 47.04 50.72 8.07 o 10 2 2 5602.17 5629.35 99.89 o 11 2 2 838.96 833.36 31.76 o 12 2 2 582.44 607.59 31.80 o 13 2 2 336.47 354.58 46.47 o -13 3 2 5.90 20.99 19.01 o -12 3 2 728.36 804.69 24.67 o -11 3 2 285.34 261.90 26.53 o -10 3 2 85.19 83.80 11.20 o -9 3 2 43.36 68.54 10.43 o -8 3 2 19.53 15.55 5.66 o -7 3 2 91.13 102.99 5.38 o -6 3 2 967.64 985.94 13.87 o -5 3 2 3723.14 3745.86 16.62 o -4 3 2 921.15 896.21 7.69 o -3 3 2 614.81 683.65 7.89 o -2 3 2 907.61 887.37 7.74 o -1 3 2 8204.45 8351.51 40.33 o 0 3 2 8145.17 9033.85 40.44 o 1 3 2 4145.80 4114.17 22.84 o 2 3 2 779.79 863.60 9.66 o 3 3 2 375.69 417.68 9.58 o 4 3 2 52.61 44.09 4.92 o 5 3 2 170.20 156.44 6.68 o 6 3 2 748.32 748.18 7.45 o 7 3 2 92.86 101.76 6.06 o 8 3 2 381.38 362.56 9.76 o 9 3 2 928.34 913.48 12.00 o 10 3 2 36.15 41.09 10.50 o 11 3 2 710.09 724.76 35.21 o 12 3 2 25.05 23.54 24.89 o -12 4 2 5142.67 5189.27 47.99 o -11 4 2 255.24 246.04 15.00 o -10 4 2 636.49 672.68 23.53 o -9 4 2 4766.00 4717.32 45.93 o -8 4 2 1913.89 1914.85 18.17 o -7 4 2 1019.69 998.89 10.24 o -6 4 2 17355.84 17234.75 58.72 o -5 4 2 3782.49 3683.42 18.05 o -4 4 2 16996.48 17046.44 51.39 o -3 4 2 11.91 18.00 3.70 o -2 4 2 6929.57 6740.00 31.80 o -1 4 2 1439.90 1449.91 16.85 o 0 4 2 22113.89 22597.22 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