#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012683.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_2012683_Fobs loop_ _publ_author_name 'Pal, Satyanarayan' 'Pal, Samudranil' _publ_section_title ; trans-(2-Acetylpyridine-\k^2^N,O)dichlorobis(dimethyl sulfoxide-\kS)ruthenium(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m273 _journal_page_last m274 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.692 _cell_angle_beta 81.133 _cell_angle_gamma 63.532 _cell_length_a 8.1774 _cell_length_b 8.2140 _cell_length_c 14.4564 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file bm1490Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Ru(apy)(dmso)2Cl2]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.04 _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' 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 5695.45 5451.49 14.56 o 2 0 0 214.90 165.41 5.21 o 3 0 0 124.82 72.93 4.73 o 4 0 0 17.39 22.39 5.76 o 5 0 0 3085.37 2813.42 27.06 o 6 0 0 1683.05 1669.49 20.48 o 7 0 0 59.32 78.52 9.98 o 8 0 0 108.61 141.54 12.14 o 9 0 0 41.10 27.53 16.18 o -8 1 0 87.07 100.01 12.53 o -7 1 0 157.64 149.98 12.33 o -6 1 0 320.66 320.97 12.91 o -5 1 0 254.15 241.64 11.05 o -4 1 0 1261.55 1320.49 14.23 o -3 1 0 435.15 406.27 8.40 o -2 1 0 304.26 305.47 5.84 o -1 1 0 4200.82 5874.33 20.90 o 0 1 0 7704.10 7379.91 16.85 o 1 1 0 16485.27 14981.71 24.26 o 2 1 0 5817.44 6119.27 21.10 o 3 1 0 792.12 781.96 7.96 o 4 1 0 1905.68 1678.09 15.29 o 5 1 0 2565.31 2628.53 24.39 o 6 1 0 6.17 10.89 8.43 o 7 1 0 184.39 164.37 10.56 o 8 1 0 1.24 -4.45 11.69 o 9 1 0 334.98 362.75 16.39 o -8 2 0 41.76 10.04 16.62 o -7 2 0 1053.51 1077.27 21.14 o -6 2 0 1.72 -12.50 12.50 o -5 2 0 10.11 24.00 9.86 o -4 2 0 15.39 7.50 9.70 o -3 2 0 320.54 277.01 9.77 o -2 2 0 10529.25 11831.59 42.01 o -1 2 0 6610.48 6031.06 25.96 o 0 2 0 111.73 120.11 3.16 o 1 2 0 2103.55 2143.88 12.69 o 2 2 0 5481.77 5790.29 21.96 o 3 2 0 4212.43 4160.13 21.71 o 4 2 0 1457.90 1567.80 14.49 o 5 2 0 4.58 -7.31 7.31 o 6 2 0 196.44 199.79 9.50 o 7 2 0 739.65 758.52 15.33 o 8 2 0 4.39 10.43 11.95 o 9 2 0 517.41 507.64 17.20 o 10 2 0 25.16 21.78 12.85 o -7 3 0 16.23 5.82 14.84 o -6 3 0 640.25 547.68 19.11 o -5 3 0 349.59 318.84 14.05 o -4 3 0 163.41 126.46 11.43 o -3 3 0 1160.24 1343.13 16.50 o -2 3 0 2349.95 2425.85 19.68 o -1 3 0 1597.45 1683.86 16.75 o 0 3 0 900.63 1035.74 10.50 o 1 3 0 264.99 180.83 4.29 o 2 3 0 5626.07 5399.32 24.41 o 3 3 0 12329.30 12811.74 40.52 o 4 3 0 708.83 732.10 9.89 o 5 3 0 47.35 44.55 6.08 o 6 3 0 2.47 -8.79 8.79 o 7 3 0 20.14 6.09 10.60 o 8 3 0 1906.57 1921.20 24.84 o 9 3 0 343.61 342.84 15.16 o 10 3 0 105.12 120.34 13.15 o -6 4 0 107.60 125.43 13.98 o -5 4 0 73.72 39.43 11.88 o -4 4 0 3094.97 3459.31 29.88 o -3 4 0 510.76 537.21 15.78 o -2 4 0 378.77 398.50 11.05 o -1 4 0 579.68 603.32 10.57 o 0 4 0 609.40 526.90 8.32 o 1 4 0 1975.88 1969.14 15.62 o 2 4 0 7321.13 7200.38 33.56 o 3 4 0 71.35 74.56 4.80 o 4 4 0 337.19 278.87 7.19 o 5 4 0 128.22 152.42 7.00 o 6 4 0 69.94 64.09 7.61 o 7 4 0 704.64 666.30 14.68 o 8 4 0 398.15 422.76 14.08 o 9 4 0 81.35 92.19 11.24 o 10 4 0 136.48 156.80 12.97 o -6 5 0 129.81 135.28 16.59 o -5 5 0 196.95 199.67 15.97 o -4 5 0 559.38 559.42 21.19 o -3 5 0 1120.67 1138.89 18.04 o -2 5 0 945.96 982.67 16.68 o -1 5 0 135.57 114.31 8.99 o 0 5 0 329.07 321.43 7.74 o 1 5 0 6674.87 6572.34 35.97 o 2 5 0 625.68 530.54 9.64 o 3 5 0 651.02 668.21 10.35 o 4 5 0 75.78 64.58 5.73 o 5 5 0 394.65 353.12 9.63 o 6 5 0 1194.54 1164.20 16.47 o 7 5 0 959.47 1016.87 17.07 o 8 5 0 13.58 7.16 10.69 o 9 5 0 34.77 46.63 9.41 o 10 5 0 21.95 3.52 13.72 o -5 6 0 415.15 416.68 28.09 o -4 6 0 5.40 8.85 13.98 o -3 6 0 955.44 842.27 19.29 o -2 6 0 137.31 141.95 10.67 o -1 6 0 315.49 293.54 11.59 o 0 6 0 826.68 919.28 14.42 o 1 6 0 153.08 122.85 6.56 o 2 6 0 707.68 655.95 12.37 o 3 6 0 1350.60 1352.93 16.43 o 4 6 0 8.59 11.50 6.58 o 5 6 0 757.43 761.83 13.50 o 6 6 0 158.61 173.20 9.43 o 7 6 0 74.42 70.24 8.12 o 8 6 0 49.18 42.10 8.83 o 9 6 0 15.96 16.78 11.60 o 10 6 0 59.88 73.34 12.15 o -4 7 0 139.16 135.70 14.52 o -3 7 0 83.03 106.16 11.79 o -2 7 0 550.33 534.94 16.04 o -1 7 0 2480.71 2332.46 26.80 o 0 7 0 705.14 719.76 14.87 o 1 7 0 58.36 55.44 6.31 o 2 7 0 18.72 13.65 5.76 o 3 7 0 1.70 -6.98 6.98 o 4 7 0 2579.12 2517.29 24.06 o 5 7 0 1857.04 1880.63 21.57 o 6 7 0 72.68 71.40 7.83 o 7 7 0 35.87 47.64 7.53 o 8 7 0 0.05 -10.17 10.17 o 9 7 0 22.39 11.51 11.86 o 10 7 0 294.06 290.82 16.29 o -2 8 0 142.76 164.05 13.68 o -1 8 0 0.27 -8.16 13.69 o 0 8 0 756.43 732.74 17.04 o 1 8 0 472.60 442.69 14.10 o 2 8 0 188.53 185.02 9.69 o 3 8 0 196.99 183.70 9.67 o 4 8 0 1096.89 1131.95 18.75 o 5 8 0 51.47 47.29 8.28 o 6 8 0 394.79 407.23 12.76 o 7 8 0 25.31 25.21 8.22 o 8 8 0 114.05 112.96 10.46 o 9 8 0 369.16 381.02 16.21 o -1 9 0 50.72 50.99 12.68 o 0 9 0 43.48 35.23 7.82 o 1 9 0 0.00 1.58 7.27 o 2 9 0 60.59 65.29 8.16 o 3 9 0 736.00 738.13 18.06 o 4 9 0 13.90 13.34 8.96 o 5 9 0 422.82 445.63 14.17 o 6 9 0 116.86 135.03 9.80 o 7 9 0 27.96 20.33 10.79 o 8 9 0 161.12 159.21 12.04 o 2 10 0 268.34 268.61 13.86 o 3 10 0 77.10 77.81 10.15 o 4 10 0 43.37 58.10 8.44 o 5 10 0 47.19 58.72 8.92 o 6 10 0 85.61 91.51 10.18 o 7 10 0 433.29 485.30 16.90 o -7 -10 1 0.20 0.00 12.11 o -6 -10 1 125.10 147.50 10.95 o -5 -10 1 0.07 3.86 8.83 o -4 -10 1 173.70 184.24 11.96 o -3 -10 1 539.28 539.55 17.65 o -2 -10 1 262.59 238.13 13.33 o -8 -9 1 15.80 31.98 9.22 o -7 -9 1 227.19 214.51 12.94 o -6 -9 1 179.87 201.77 11.21 o -5 -9 1 47.73 54.14 8.08 o -4 -9 1 420.45 424.83 13.95 o -3 -9 1 54.95 40.17 8.08 o -2 -9 1 198.60 185.08 11.54 o -1 -9 1 494.06 507.14 15.72 o 0 -9 1 114.82 107.35 9.62 o 1 -9 1 166.35 162.64 15.16 o -9 -8 1 7.83 4.47 12.02 o -8 -8 1 23.37 17.26 8.99 o -7 -8 1 17.40 15.91 8.85 o -6 -8 1 11.36 9.63 8.90 o -5 -8 1 1508.74 1515.13 21.72 o -4 -8 1 444.25 438.38 12.76 o -3 -8 1 172.88 173.58 9.35 o -2 -8 1 131.40 124.58 8.92 o -1 -8 1 85.19 68.42 7.98 o 0 -8 1 340.30 346.14 12.43 o 1 -8 1 1087.47 1102.37 21.83 o 2 -8 1 35.89 23.83 15.20 o -9 -7 1 146.45 146.43 12.24 o -8 -7 1 5.43 -0.75 10.02 o -7 -7 1 18.24 8.03 9.56 o -6 -7 1 288.85 303.99 11.27 o -5 -7 1 662.22 661.66 14.14 o -4 -7 1 412.81 402.18 11.24 o -3 -7 1 609.49 596.11 13.33 o -2 -7 1 5.87 2.71 6.11 o -1 -7 1 12.24 7.28 6.80 o 0 -7 1 1811.10 1823.20 22.74 o 1 -7 1 217.89 220.70 12.57 o 2 -7 1 450.68 480.67 16.01 o 3 -7 1 11.54 15.79 13.43 o 4 -7 1 111.31 132.86 14.31 o -10 -6 1 132.12 154.48 13.72 o -9 -6 1 12.12 8.74 11.65 o -8 -6 1 22.38 27.19 8.09 o -7 -6 1 367.18 339.63 12.24 o -6 -6 1 1005.03 944.50 16.33 o -5 -6 1 183.06 207.05 8.92 o -4 -6 1 802.84 797.69 12.83 o -3 -6 1 69.94 59.17 5.87 o -2 -6 1 548.87 505.42 11.18 o -1 -6 1 1828.78 1879.63 18.65 o 0 -6 1 788.14 794.07 13.47 o 1 -6 1 338.20 352.18 12.34 o 2 -6 1 1120.42 1125.93 19.33 o 3 -6 1 0.45 -1.73 12.20 o 4 -6 1 347.22 380.38 16.05 o 5 -6 1 11.62 5.68 16.92 o -10 -5 1 150.64 186.72 14.05 o -9 -5 1 4.18 10.02 10.86 o -8 -5 1 18.51 -4.32 10.80 o -7 -5 1 244.09 199.37 10.34 o -6 -5 1 579.74 595.91 13.18 o -5 -5 1 2169.78 2113.66 21.54 o -4 -5 1 88.61 79.13 5.80 o -3 -5 1 612.01 593.95 10.11 o -2 -5 1 2919.01 2781.18 25.84 o -1 -5 1 113.24 114.96 5.89 o 0 -5 1 1338.88 1364.25 15.26 o 1 -5 1 141.58 146.68 9.72 o 2 -5 1 143.65 114.44 11.02 o 3 -5 1 1625.71 1846.83 23.33 o 4 -5 1 682.59 826.03 18.49 o 5 -5 1 150.13 208.46 12.81 o 6 -5 1 46.07 31.62 16.39 o -10 -4 1 0.14 0.00 13.01 o -9 -4 1 277.29 292.92 14.33 o -8 -4 1 411.74 386.39 13.60 o -7 -4 1 12.34 8.53 9.93 o -6 -4 1 414.46 457.64 11.69 o -5 -4 1 268.46 221.68 8.31 o -4 -4 1 880.74 930.30 11.80 o -3 -4 1 5128.28 5244.22 29.92 o -2 -4 1 316.56 354.34 7.08 o -1 -4 1 3502.55 3398.05 23.09 o 0 -4 1 872.33 921.99 10.83 o 1 -4 1 9.03 7.60 7.67 o 2 -4 1 1.79 6.64 9.51 o 3 -4 1 597.33 784.90 15.59 o 4 -4 1 292.29 348.75 12.86 o 5 -4 1 711.95 756.53 18.56 o 6 -4 1 2.34 0.78 13.53 o 7 -4 1 11.82 15.46 16.24 o -10 -3 1 5.32 -14.42 14.42 o -9 -3 1 313.24 300.26 14.91 o -8 -3 1 100.15 140.18 10.79 o -7 -3 1 982.24 975.90 17.08 o -6 -3 1 2.01 -1.35 8.79 o -5 -3 1 44.71 48.02 6.09 o -4 -3 1 8275.99 8512.74 37.65 o -3 -3 1 4273.20 4165.84 24.28 o -2 -3 1 5792.87 5794.89 26.16 o -1 -3 1 2001.99 2227.84 15.98 o 0 -3 1 770.85 840.39 8.21 o 1 -3 1 2384.30 2527.88 20.26 o 2 -3 1 4547.52 5587.84 33.86 o 3 -3 1 24.31 32.70 7.64 o 4 -3 1 123.13 143.88 10.06 o 5 -3 1 0.64 -6.31 11.17 o 6 -3 1 209.98 222.48 14.13 o 7 -3 1 251.27 246.31 16.00 o -10 -2 1 98.70 119.33 14.15 o -9 -2 1 7.13 14.28 13.04 o -8 -2 1 852.93 874.11 18.49 o -7 -2 1 183.02 160.31 10.43 o -6 -2 1 0.17 -5.68 9.08 o -5 -2 1 73.74 70.35 6.82 o -4 -2 1 2699.62 2652.25 21.16 o -3 -2 1 8096.74 8345.93 31.62 o -2 -2 1 28574.78 27727.48 49.60 o -1 -2 1 317.72 280.71 4.45 o 0 -2 1 47.99 64.20 2.89 o 1 -2 1 2349.01 3168.61 20.65 o 2 -2 1 554.74 646.75 9.83 o 3 -2 1 3594.45 3794.57 26.48 o 4 -2 1 441.31 384.84 11.80 o 5 -2 1 118.32 108.90 10.79 o 6 -2 1 462.29 426.82 16.03 o 7 -2 1 71.94 53.01 11.82 o 8 -2 1 127.76 111.42 14.56 o -9 -1 1 190.07 202.74 14.63 o -8 -1 1 21.37 36.44 9.92 o -7 -1 1 154.53 155.25 10.56 o -6 -1 1 843.84 840.37 15.23 o -5 -1 1 1031.13 968.20 13.53 o -4 -1 1 181.39 200.25 7.00 o -3 -1 1 6438.08 6657.35 28.21 o -2 -1 1 2079.47 1975.57 13.36 o -1 -1 1 16543.19 15545.95 27.55 o 0 -1 1 11154.01 11992.29 23.83 o 1 -1 1 18.21 65.17 5.41 o 2 -1 1 4008.91 4543.57 21.87 o 3 -1 1 429.51 433.48 8.16 o 4 -1 1 3.13 -4.63 7.73 o 5 -1 1 2002.20 1854.47 19.13 o 6 -1 1 8.95 19.93 9.33 o 7 -1 1 891.59 830.21 19.52 o 8 -1 1 268.13 246.24 14.82 o -9 0 1 165.92 161.92 15.08 o -8 0 1 22.02 10.08 13.31 o -7 0 1 5.74 19.65 11.43 o -6 0 1 134.01 119.88 10.47 o -5 0 1 1181.20 1158.40 15.45 o -4 0 1 2143.32 2081.13 20.56 o -3 0 1 1410.97 1345.19 12.95 o -2 0 1 5.31 -2.02 5.83 o -1 0 1 12225.82 12200.35 24.51 o 0 0 1 251.01 248.98 2.62 o 1 0 1 11577.96 11473.61 22.64 o 2 0 1 1446.09 1375.35 11.78 o 3 0 1 8.33 -0.22 5.47 o 4 0 1 815.84 754.04 10.67 o 5 0 1 3206.24 3015.81 27.42 o 6 0 1 759.95 725.79 15.08 o 7 0 1 338.41 355.40 13.33 o 8 0 1 285.45 275.37 14.33 o 9 0 1 120.70 153.49 14.08 o -8 1 1 346.07 347.30 16.01 o -7 1 1 260.73 286.80 14.01 o -6 1 1 295.26 308.38 12.54 o -5 1 1 1505.49 1439.21 19.07 o -4 1 1 162.57 129.77 7.95 o -3 1 1 97.34 104.84 6.67 o -2 1 1 5568.09 5560.38 25.73 o -1 1 1 4887.09 4472.56 23.48 o 0 1 1 10274.30 11068.62 22.16 o 1 1 1 6877.66 7215.14 17.21 o 2 1 1 188.31 225.64 4.86 o 3 1 1 24.21 25.97 3.83 o 4 1 1 1163.11 1170.46 11.86 o 5 1 1 86.94 63.39 7.16 o 6 1 1 3471.32 3349.76 31.22 o 7 1 1 219.49 197.90 11.12 o 8 1 1 213.78 239.01 12.68 o 9 1 1 49.78 58.40 11.88 o -8 2 1 117.02 90.67 15.16 o -7 2 1 301.36 190.40 15.52 o -6 2 1 2185.60 2281.87 26.13 o -5 2 1 0.25 3.23 11.69 o -4 2 1 173.18 118.79 10.31 o -3 2 1 1219.11 1260.22 14.49 o -2 2 1 43.92 3.16 9.38 o -1 2 1 11603.87 12268.25 37.56 o 0 2 1 6239.27 6431.84 22.49 o 1 2 1 627.19 651.96 6.76 o 2 2 1 3.70 6.90 4.58 o 3 2 1 3234.93 3318.91 19.32 o 4 2 1 1000.82 987.70 10.80 o 5 2 1 1178.91 1199.61 13.50 o 6 2 1 263.80 237.16 9.86 o 7 2 1 318.48 282.67 11.80 o 8 2 1 1111.27 1077.46 19.59 o 9 2 1 1.68 -1.54 12.66 o 10 2 1 223.75 234.30 15.92 o -7 3 1 363.93 330.87 18.26 o -6 3 1 78.41 78.84 12.76 o -5 3 1 701.63 705.28 16.71 o -4 3 1 651.44 746.50 15.75 o -3 3 1 59.38 49.67 10.63 o -2 3 1 1551.29 1726.98 16.76 o -1 3 1 5083.02 5203.17 29.40 o 0 3 1 351.04 574.53 6.57 o 1 3 1 126.25 86.17 3.41 o 2 3 1 67.95 57.21 3.31 o 3 3 1 723.35 764.40 8.18 o 4 3 1 3829.91 3614.21 23.91 o 5 3 1 269.85 281.61 7.93 o 6 3 1 18.44 -3.22 8.67 o 7 3 1 318.36 290.50 11.66 o 8 3 1 52.72 63.32 9.63 o 9 3 1 697.77 700.11 18.48 o 10 3 1 51.83 25.51 15.04 o -6 4 1 18.53 13.57 14.73 o -5 4 1 678.82 686.89 17.85 o -4 4 1 151.67 95.43 14.57 o -3 4 1 1617.91 1831.70 23.57 o -2 4 1 972.95 1035.66 15.49 o -1 4 1 134.51 120.37 7.35 o 0 4 1 1578.24 1559.69 13.18 o 1 4 1 4399.92 4245.45 25.06 o 2 4 1 422.96 482.63 7.74 o 3 4 1 1731.76 1746.83 17.16 o 4 4 1 106.57 113.57 5.73 o 5 4 1 53.97 64.58 6.21 o 6 4 1 897.35 914.73 14.26 o 7 4 1 303.66 340.50 11.66 o 8 4 1 515.17 476.01 14.53 o 9 4 1 290.35 258.81 13.68 o 10 4 1 15.54 -6.93 14.49 o -6 5 1 91.43 72.09 16.16 o -5 5 1 107.25 105.94 15.69 o -4 5 1 1143.48 1208.11 25.90 o -3 5 1 2376.54 2484.05 28.05 o -2 5 1 125.57 134.02 10.38 o -1 5 1 32.78 25.16 7.89 o 0 5 1 256.82 267.57 7.57 o 1 5 1 23.08 29.57 4.64 o 2 5 1 12905.19 12915.11 49.45 o 3 5 1 1196.98 1206.78 13.31 o 4 5 1 50.20 48.60 5.47 o 5 5 1 1.05 13.40 7.02 o 6 5 1 94.01 109.15 8.34 o 7 5 1 694.74 657.58 14.55 o 8 5 1 643.47 594.98 15.74 o 9 5 1 29.39 54.70 9.47 o 10 5 1 87.26 111.54 12.70 o -5 6 1 49.27 47.50 25.44 o -4 6 1 405.20 425.30 18.36 o -3 6 1 51.74 44.32 10.21 o -2 6 1 744.14 701.15 15.94 o -1 6 1 633.25 623.10 14.76 o 0 6 1 174.03 167.23 7.37 o 1 6 1 1172.33 1211.80 14.84 o 2 6 1 1866.41 1722.41 18.95 o 3 6 1 540.29 544.25 10.82 o 4 6 1 944.15 927.08 13.59 o 5 6 1 16.23 23.13 6.28 o 6 6 1 939.60 939.18 15.72 o 7 6 1 1044.45 1024.82 17.48 o 8 6 1 66.31 81.52 8.89 o 9 6 1 29.34 28.02 9.40 o 10 6 1 27.42 21.74 13.49 o -4 7 1 28.78 6.24 18.01 o -3 7 1 37.21 42.56 10.89 o -2 7 1 29.49 31.48 10.47 o -1 7 1 28.60 20.52 12.33 o 0 7 1 717.00 672.23 14.87 o 1 7 1 899.54 930.03 15.07 o 2 7 1 7.13 4.48 6.28 o 3 7 1 395.90 413.02 11.01 o 4 7 1 422.04 424.50 11.14 o 5 7 1 817.10 814.66 15.05 o 6 7 1 619.53 638.31 14.15 o 7 7 1 14.69 22.23 7.58 o 8 7 1 113.12 109.75 9.46 o 9 7 1 184.47 176.51 12.50 o 10 7 1 0.02 3.68 13.65 o -2 8 1 0.37 -10.67 14.37 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