#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215001.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_2215001_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Ibrahim, Kamarulazizi' _publ_section_title ; {2-[(2-Aminophenyl)iminomethyl]-4-bromophenolato-\k^3^N,N',O}chloridobis(dimethyl sulfoxide-\kS)ruthenium(II) ; _journal_coeditor_code BT2450 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2269 _journal_page_last m2270 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.774 _cell_angle_beta 101.712 _cell_angle_gamma 98.135 _cell_length_a 8.1302 _cell_length_b 12.0908 _cell_length_c 12.2445 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file bt2450Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' taher39_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.48 _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 0 569.10 795.02 18.62 o 2 0 0 2049.36 2217.30 34.41 o 3 0 0 29.38 33.99 5.61 o 4 0 0 671.46 599.36 16.49 o 5 0 0 16562.44 16636.85 163.91 o 6 0 0 1360.63 1325.26 29.99 o 7 0 0 1446.84 1440.54 37.72 o 8 0 0 575.45 542.97 44.77 o 9 0 0 98.02 97.76 32.49 o 10 0 0 2017.44 2073.36 88.60 o -10 1 0 931.80 829.30 62.10 o -9 1 0 24.09 31.74 27.02 o -8 1 0 1696.07 1695.60 68.01 o -7 1 0 87.45 84.49 12.28 o -6 1 0 810.00 765.25 22.50 o -5 1 0 291.86 354.43 14.65 o -4 1 0 21.57 32.16 7.14 o -3 1 0 6143.33 6597.07 78.95 o -2 1 0 4.42 4.12 5.07 o -1 1 0 10279.49 11956.12 125.42 o 1 1 0 270.44 296.16 10.49 o 2 1 0 2439.30 2552.40 36.83 o 3 1 0 1386.05 1438.84 24.30 o 4 1 0 7747.52 8040.07 144.68 o 5 1 0 1282.21 1325.91 28.54 o 6 1 0 11.51 7.77 9.51 o 7 1 0 384.53 440.22 26.94 o 8 1 0 0.16 -2.94 22.12 o 9 1 0 1659.37 1537.69 72.84 o 10 1 0 10.82 22.82 45.66 o -11 2 0 2259.51 2292.21 133.49 o -10 2 0 25.81 15.99 31.60 o -9 2 0 1082.30 1114.78 79.77 o -8 2 0 23.43 13.45 21.15 o -7 2 0 2598.25 2524.22 53.43 o -6 2 0 6811.81 6750.72 74.29 o -5 2 0 3237.50 3426.75 42.89 o -4 2 0 5567.05 5897.28 56.35 o -3 2 0 63.71 70.19 5.41 o -2 2 0 5742.29 6364.88 60.93 o -1 2 0 13547.32 15026.49 158.80 o 0 2 0 5020.31 5428.22 56.89 o 1 2 0 9276.81 9040.23 91.08 o 2 2 0 8689.39 8248.18 130.84 o 3 2 0 396.53 537.01 17.82 o 4 2 0 9582.44 9547.91 150.64 o 5 2 0 0.22 -2.08 8.31 o 6 2 0 1243.47 1211.08 33.65 o 7 2 0 1269.62 1296.92 48.01 o 8 2 0 525.65 623.39 49.31 o 9 2 0 1206.85 1192.91 92.02 o 10 2 0 256.30 265.02 64.16 o -11 3 0 97.53 79.26 38.15 o -10 3 0 7.66 -22.96 25.44 o -9 3 0 962.83 964.05 58.82 o -8 3 0 20.21 26.19 21.24 o -7 3 0 2895.32 2885.16 57.04 o -6 3 0 219.25 247.22 12.71 o -5 3 0 4.80 7.88 6.95 o -4 3 0 1835.15 1889.88 28.71 o -3 3 0 1312.62 1350.89 20.39 o -2 3 0 3444.91 3500.48 46.32 o -1 3 0 1484.19 1512.55 26.18 o 0 3 0 2313.28 2386.64 32.11 o 1 3 0 1732.02 1886.96 26.09 o 2 3 0 120.07 138.76 9.10 o 3 3 0 2895.20 2662.47 39.08 o 4 3 0 373.66 422.94 17.91 o 5 3 0 1416.39 1307.13 34.00 o 6 3 0 1.52 8.52 12.91 o 7 3 0 104.81 81.23 20.73 o 8 3 0 1353.05 1408.28 88.30 o 9 3 0 315.71 343.47 62.28 o 10 3 0 537.93 545.76 78.04 o -11 4 0 20.33 26.93 32.78 o -10 4 0 1105.90 1224.24 71.45 o -9 4 0 101.64 110.76 40.14 o -8 4 0 160.34 168.95 28.93 o -7 4 0 2154.37 2246.36 57.44 o -6 4 0 290.56 327.52 16.64 o -5 4 0 6508.25 6541.58 80.36 o -4 4 0 620.65 574.10 15.81 o -3 4 0 648.56 742.26 16.57 o -2 4 0 672.80 794.53 18.42 o -1 4 0 59.12 75.18 8.58 o 0 4 0 13570.65 13671.88 151.68 o 1 4 0 89.95 77.87 7.54 o 2 4 0 597.37 618.28 20.29 o 3 4 0 328.49 427.09 22.27 o 4 4 0 417.93 421.47 19.53 o 5 4 0 4409.54 4194.98 60.60 o 6 4 0 93.47 66.14 16.85 o 7 4 0 517.21 593.90 46.08 o 8 4 0 53.40 28.40 36.46 o 9 4 0 168.94 127.53 52.60 o -11 5 0 55.09 86.01 35.73 o -10 5 0 22.47 2.29 32.73 o -9 5 0 92.68 119.22 29.85 o -8 5 0 5140.79 5261.48 123.48 o -7 5 0 6.15 2.84 12.55 o -6 5 0 615.39 605.28 24.39 o -5 5 0 6.62 10.19 7.02 o -4 5 0 521.99 543.78 15.22 o -3 5 0 6787.02 7104.17 83.34 o -2 5 0 712.33 759.36 22.03 o -1 5 0 8488.24 9064.94 121.87 o 0 5 0 50.87 48.52 8.43 o 1 5 0 26.07 16.75 7.23 o 2 5 0 7968.96 7590.00 85.66 o 3 5 0 1142.29 1093.22 24.28 o 4 5 0 2895.18 2675.40 44.84 o 5 5 0 10.45 20.60 15.92 o 6 5 0 35.08 47.19 26.61 o 7 5 0 497.69 405.71 59.82 o 8 5 0 319.23 355.20 72.08 o 9 5 0 965.94 1174.95 179.53 o -11 6 0 944.47 1013.98 98.83 o -10 6 0 2.42 -1.37 30.18 o -9 6 0 2588.13 2648.75 87.85 o -8 6 0 6.64 9.79 19.94 o -7 6 0 12.86 2.65 16.83 o -6 6 0 3169.17 3226.64 67.74 o -5 6 0 115.55 108.81 9.83 o -4 6 0 14714.04 15510.36 153.04 o -3 6 0 535.34 540.74 17.02 o -2 6 0 122.54 105.18 9.98 o -1 6 0 2170.03 2052.92 42.36 o 0 6 0 115.97 112.11 10.33 o 1 6 0 13540.17 12998.17 132.07 o 2 6 0 795.37 726.28 22.77 o 3 6 0 907.82 884.18 27.95 o 4 6 0 1343.11 1373.34 66.73 o 5 6 0 4.72 13.06 17.72 o 6 6 0 2754.85 2800.36 76.13 o 7 6 0 236.90 336.26 43.91 o 8 6 0 208.08 201.11 159.99 o -10 7 0 25.20 -36.89 42.85 o -9 7 0 1268.89 1255.23 78.75 o -8 7 0 69.48 57.00 29.76 o -7 7 0 2118.56 2172.37 85.67 o -6 7 0 234.17 242.78 21.16 o -5 7 0 50.55 52.12 8.97 o -4 7 0 4525.42 4826.43 61.84 o -3 7 0 366.17 348.12 15.74 o -2 7 0 268.40 283.85 12.63 o -1 7 0 721.26 788.84 20.31 o 0 7 0 1280.30 1249.42 31.54 o 1 7 0 1822.69 1841.19 37.31 o 2 7 0 300.94 356.73 20.89 o 3 7 0 936.13 991.11 59.96 o 4 7 0 551.21 599.09 47.04 o 5 7 0 918.22 969.23 58.38 o 6 7 0 54.39 81.54 26.97 o 7 7 0 221.89 339.31 95.96 o 8 7 0 319.85 403.90 69.30 o -10 8 0 1942.31 2136.96 159.63 o -9 8 0 592.43 518.99 87.98 o -8 8 0 700.73 674.86 93.15 o -7 8 0 154.20 142.68 49.31 o -6 8 0 437.46 488.98 29.58 o -5 8 0 7147.24 7338.57 119.08 o -4 8 0 1714.05 1628.41 37.51 o -3 8 0 1332.59 1403.69 27.87 o -2 8 0 204.62 174.85 14.00 o -1 8 0 1127.76 1083.22 29.21 o 0 8 0 5589.17 5449.94 101.45 o 1 8 0 1329.67 1291.26 46.61 o 2 8 0 957.11 985.96 41.65 o 3 8 0 883.88 945.73 43.74 o 4 8 0 102.72 136.92 26.16 o 5 8 0 2051.28 2203.49 79.47 o 6 8 0 345.34 407.28 60.38 o 7 8 0 224.49 236.11 56.49 o -10 9 0 517.04 509.34 94.57 o -9 9 0 154.69 77.83 52.08 o -8 9 0 812.01 865.50 101.88 o -7 9 0 8.06 30.78 41.79 o -6 9 0 465.29 516.71 39.12 o -5 9 0 87.89 114.07 24.33 o -4 9 0 722.53 751.31 47.48 o -3 9 0 1590.60 1626.52 43.53 o -2 9 0 8.83 9.56 12.82 o -1 9 0 470.31 565.45 28.47 o 0 9 0 35.77 61.83 17.74 o 1 9 0 197.75 209.85 29.73 o 2 9 0 102.94 133.24 24.65 o 3 9 0 186.14 186.89 28.71 o 4 9 0 619.85 611.06 48.25 o 5 9 0 28.34 76.45 33.98 o 6 9 0 190.72 109.50 47.78 o 7 9 0 3.84 100.61 46.59 o -10 10 0 19.78 58.96 60.52 o -9 10 0 1084.04 1149.43 128.98 o -8 10 0 925.60 885.57 110.32 o -7 10 0 20.63 16.71 30.48 o -6 10 0 2607.83 2762.03 83.91 o -5 10 0 277.95 260.82 32.16 o -4 10 0 2843.50 3090.87 87.00 o -3 10 0 1307.63 1158.69 43.93 o -2 10 0 95.76 103.70 29.22 o -1 10 0 872.17 1038.11 47.92 o 0 10 0 661.27 618.34 51.12 o 1 10 0 3901.49 4035.96 118.10 o 2 10 0 611.15 743.24 51.56 o 3 10 0 127.13 210.93 36.77 o 4 10 0 167.91 216.61 39.14 o 5 10 0 556.81 800.86 87.69 o 6 10 0 360.70 423.90 67.62 o -9 11 0 103.35 50.52 61.30 o -8 11 0 220.89 173.75 70.03 o -7 11 0 1577.46 1575.30 85.03 o -6 11 0 29.47 47.77 39.48 o -5 11 0 659.18 595.41 44.99 o -4 11 0 78.64 121.83 27.49 o -3 11 0 254.44 284.78 34.32 o -2 11 0 2193.21 2020.39 83.22 o -1 11 0 138.70 133.63 26.25 o 0 11 0 1102.00 1166.86 72.62 o 1 11 0 87.92 71.47 26.09 o 2 11 0 61.30 76.65 30.87 o 3 11 0 447.70 490.62 69.23 o 4 11 0 172.46 186.35 52.92 o 5 11 0 732.18 869.37 116.75 o -9 12 0 686.29 689.26 111.25 o -8 12 0 537.78 645.20 104.86 o -7 12 0 283.86 335.21 96.21 o -6 12 0 82.00 130.98 38.87 o -5 12 0 1508.54 1663.69 88.75 o -4 12 0 1793.23 1847.33 72.36 o -3 12 0 508.91 462.38 42.44 o -2 12 0 160.58 190.00 32.50 o -1 12 0 226.20 221.60 46.58 o 0 12 0 1039.84 998.74 107.77 o 1 12 0 318.38 310.97 76.69 o 2 12 0 135.11 149.98 67.19 o 3 12 0 23.13 9.22 61.87 o 4 12 0 315.02 286.97 45.81 o -8 13 0 482.14 523.24 99.61 o -7 13 0 281.88 240.82 52.72 o -6 13 0 399.51 323.94 54.96 o -5 13 0 23.51 15.68 32.76 o -4 13 0 165.07 153.76 41.68 o -3 13 0 791.26 816.86 66.60 o -2 13 0 81.25 4.26 46.19 o -1 13 0 289.07 187.23 71.09 o 0 13 0 229.14 287.91 77.12 o 1 13 0 126.21 104.08 67.26 o 2 13 0 83.16 58.25 63.57 o 3 13 0 142.10 181.41 74.00 o -7 14 0 174.96 246.79 53.06 o -6 14 0 193.25 172.92 49.75 o -5 14 0 52.45 104.02 65.95 o -4 14 0 844.99 763.42 72.18 o -3 14 0 104.56 164.03 67.26 o -2 14 0 91.66 59.74 59.53 o -1 14 0 0.49 -8.23 48.60 o 0 14 0 141.87 284.50 83.79 o 1 14 0 451.98 469.61 100.18 o -5 15 0 28.34 14.70 42.11 o -4 15 0 1.74 44.98 60.38 o -3 15 0 488.17 269.46 78.61 o -2 15 0 320.20 261.94 80.03 o -1 15 0 70.76 136.08 71.73 o 0 -15 1 113.40 191.63 79.75 o 1 -15 1 57.35 50.73 61.87 o 2 -15 1 15.69 -5.04 45.19 o 3 -15 1 381.84 337.36 81.95 o 4 -15 1 354.68 394.54 85.85 o 5 -15 1 195.15 196.81 50.95 o -2 -14 1 19.67 -3.48 56.83 o -1 -14 1 113.42 70.95 68.39 o 0 -14 1 315.75 260.38 75.49 o 1 -14 1 143.78 108.27 61.09 o 2 -14 1 616.86 -13.98 24.62 o 3 -14 1 39.25 52.00 54.56 o 4 -14 1 110.10 115.67 40.81 o 5 -14 1 391.54 322.06 55.33 o 6 -14 1 38.08 45.31 40.94 o 7 -14 1 842.60 617.96 105.00 o -3 -13 1 17.55 49.81 65.34 o -2 -13 1 76.50 141.26 65.63 o -1 -13 1 1124.19 1406.83 127.78 o 0 -13 1 477.56 594.55 93.08 o 1 -13 1 127.19 73.64 51.86 o 2 -13 1 0.17 -12.77 29.23 o 3 -13 1 257.04 302.45 46.76 o 4 -13 1 1427.36 1487.42 81.90 o 5 -13 1 283.13 298.77 50.11 o 6 -13 1 523.69 433.85 57.50 o 7 -13 1 13.19 -9.79 57.11 o 8 -13 1 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o -3 -10 1 165.50 151.00 29.84 o -2 -10 1 36.15 25.09 19.86 o -1 -10 1 411.94 506.49 40.63 o 0 -10 1 3118.32 2773.43 208.37 o 1 -10 1 227.43 201.39 34.68 o 2 -10 1 296.51 305.26 27.76 o 3 -10 1 16.12 23.76 13.92 o 4 -10 1 513.90 505.89 38.31 o 5 -10 1 1632.59 1639.79 62.69 o 6 -10 1 6.92 -12.67 19.42 o 7 -10 1 1239.05 1170.36 114.16 o 8 -10 1 26.72 42.78 49.81 o 9 -10 1 433.37 455.77 91.24 o 10 -10 1 21.77 5.96 48.88 o -7 -9 1 230.34 339.22 62.83 o -6 -9 1 852.77 1046.95 67.43 o -5 -9 1 52.37 69.36 30.02 o -4 -9 1 139.22 141.11 27.04 o -3 -9 1 428.44 430.05 34.15 o -2 -9 1 1278.25 1324.77 47.88 o -1 -9 1 3177.05 3183.53 70.14 o 0 -9 1 184.09 202.13 22.37 o 1 -9 1 456.25 477.16 20.76 o 2 -9 1 310.86 264.93 18.54 o 3 -9 1 1076.19 1043.30 30.14 o 4 -9 1 8927.73 9421.10 127.20 o 5 -9 1 562.12 577.37 34.72 o 6 -9 1 40.68 34.67 16.16 o 7 -9 1 932.17 1035.68 75.06 o 8 -9 1 52.48 87.76 52.64 o 9 -9 1 3330.76 3237.22 191.84 o 10 -9 1 55.34 37.60 50.30 o -8 -8 1 206.87 166.93 53.92 o -7 -8 1 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