#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180815 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014678.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_2014678_Fobs loop_ _publ_author_name 'Soleimannejad, Janet' 'Adams, Harry' 'White, Colin' _publ_section_title ; [(1R,2R)-2-Amino-1,2-diphenyl-N-(p-tolylsulfonyl)ethylamido]chloro(\h^6^-ethoxybenzene)ruthenium(II) methanol solvate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m125 _journal_page_last m126 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.799 _cell_angle_gamma 90.000 _cell_length_a 7.8880 _cell_length_b 14.5912 _cell_length_c 12.9546 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ga1080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IWH36m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.59 _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' 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 0 -18 0 586.20 637.23 90.41 o 1 -18 0 482.48 533.15 58.66 o 2 -18 0 286.95 343.65 109.99 o 3 -18 0 13.02 33.41 40.29 o 1 -17 0 211.44 165.11 38.54 o 2 -17 0 323.70 359.73 56.61 o 3 -17 0 457.02 500.42 56.43 o 4 -17 0 669.48 714.87 64.64 o 0 -16 0 558.33 522.79 76.09 o 1 -16 0 203.20 219.71 39.90 o 2 -16 0 133.05 132.01 36.98 o 3 -16 0 263.23 261.49 44.05 o 4 -16 0 40.85 78.05 30.05 o 5 -16 0 119.32 135.71 41.97 o 1 -15 0 94.46 85.94 25.13 o 2 -15 0 49.02 72.85 32.77 o 3 -15 0 82.92 65.79 32.00 o 4 -15 0 420.78 389.15 48.50 o 5 -15 0 628.02 605.64 56.62 o 6 -15 0 395.41 398.32 77.53 o 0 -14 0 236.05 228.22 47.18 o 1 -14 0 688.80 643.92 39.85 o 2 -14 0 663.17 666.85 41.47 o 3 -14 0 198.73 201.83 36.38 o 4 -14 0 45.63 31.16 30.65 o 5 -14 0 39.17 56.48 33.10 o 6 -14 0 37.24 78.27 56.13 o 1 -13 0 802.03 754.05 48.73 o 2 -13 0 736.27 732.37 41.81 o 3 -13 0 628.13 678.07 41.94 o 4 -13 0 766.97 779.96 45.26 o 5 -13 0 1085.82 1134.66 69.04 o 6 -13 0 352.12 338.77 67.15 o 7 -13 0 62.40 72.61 37.15 o 0 -12 0 2134.17 2163.92 113.29 o 1 -12 0 944.79 922.63 51.17 o 2 -12 0 568.56 538.78 35.45 o 3 -12 0 80.42 63.79 20.63 o 4 -12 0 52.96 47.71 22.33 o 5 -12 0 333.81 318.01 41.02 o 6 -12 0 333.52 338.09 35.19 o 7 -12 0 128.93 129.37 30.70 o 1 -11 0 1310.58 1317.16 58.99 o 2 -11 0 1246.55 1288.10 60.44 o 3 -11 0 758.25 753.98 40.08 o 4 -11 0 957.16 954.54 56.93 o 5 -11 0 1151.26 753.31 383.33 o 6 -11 0 464.31 485.72 70.39 o 7 -11 0 135.65 118.21 29.55 o 8 -11 0 22.54 18.84 29.89 o 0 -10 0 802.35 748.88 59.26 o 1 -10 0 2186.12 2268.57 76.68 o 2 -10 0 2066.21 2183.30 77.24 o 3 -10 0 996.45 1017.68 55.03 o 4 -10 0 564.84 533.89 42.72 o 5 -10 0 367.92 274.37 67.05 o 6 -10 0 107.95 67.67 44.19 o 7 -10 0 219.76 252.46 34.13 o 8 -10 0 583.56 611.11 48.96 o 1 -9 0 1249.25 1143.81 49.78 o 2 -9 0 787.94 804.84 43.54 o 3 -9 0 515.89 471.58 37.68 o 4 -9 0 864.54 833.78 48.97 o 5 -9 0 1407.24 1510.63 67.81 o 6 -9 0 1268.70 1340.40 104.89 o 7 -9 0 216.11 207.54 30.01 o 8 -9 0 90.27 100.08 29.41 o 9 -9 0 4.08 -37.62 34.32 o 0 -8 0 5038.37 4813.85 166.12 o 1 -8 0 1536.85 1469.07 54.17 o 2 -8 0 747.12 675.27 38.30 o 3 -8 0 993.01 989.02 66.91 o 4 -8 0 619.31 319.78 291.23 o 5 -8 0 53.75 34.34 24.00 o 6 -8 0 178.07 178.93 49.39 o 7 -8 0 348.43 322.47 42.82 o 8 -8 0 513.16 520.73 45.07 o 9 -8 0 393.61 395.96 43.28 o 1 -7 0 396.91 350.12 27.48 o 2 -7 0 809.41 729.01 56.01 o 3 -7 0 3671.89 3699.38 102.04 o 4 -7 0 1602.65 1658.12 63.41 o 5 -7 0 1234.19 1228.37 56.70 o 6 -7 0 891.92 805.43 81.27 o 7 -7 0 234.81 199.61 54.87 o 8 -7 0 18.06 35.00 24.53 o 9 -7 0 24.44 32.45 29.21 o 0 -6 0 12824.94 13587.55 377.44 o 1 -6 0 7690.32 7919.38 194.90 o 2 -6 0 2681.57 2881.14 116.65 o 3 -6 0 818.31 520.08 378.17 o 4 -6 0 537.49 512.63 34.33 o 5 -6 0 379.97 372.32 32.36 o 6 -6 0 442.24 418.86 59.71 o 7 -6 0 337.78 336.49 60.44 o 8 -6 0 375.16 412.33 39.48 o 9 -6 0 80.37 90.00 30.41 o 1 -5 0 3967.82 3884.98 130.01 o 2 -5 0 2687.49 2560.34 102.66 o 3 -5 0 2011.59 1821.56 58.97 o 4 -5 0 3079.48 3151.49 133.61 o 5 -5 0 1255.20 1170.71 49.99 o 6 -5 0 203.15 174.62 45.69 o 7 -5 0 366.61 340.11 60.14 o 8 -5 0 88.77 73.06 24.99 o 9 -5 0 30.45 58.31 28.12 o 0 -4 0 38256.47 38816.40 999.04 o 1 -4 0 2695.97 2727.39 95.58 o 2 -4 0 436.39 422.41 39.08 o 3 -4 0 3056.36 3288.48 84.09 o 4 -4 0 1547.36 1554.77 70.51 o 5 -4 0 35.78 13.44 18.55 o 6 -4 0 804.08 823.84 76.34 o 7 -4 0 342.94 335.90 60.25 o 8 -4 0 457.46 430.58 39.50 o 9 -4 0 383.15 426.67 42.59 o 1 -3 0 971.78 1018.53 46.88 o 2 -3 0 311.58 277.34 33.33 o 3 -3 0 3957.94 4208.03 97.41 o 4 -3 0 5728.29 6512.31 244.68 o 5 -3 0 2523.82 2625.64 73.30 o 6 -3 0 2472.15 2560.66 134.38 o 7 -3 0 1279.71 1386.52 73.76 o 8 -3 0 212.63 194.20 30.93 o 9 -3 0 35.65 32.93 27.53 o 10 -3 0 40.02 28.24 31.89 o 0 -2 0 12175.92 13188.08 347.45 o 1 -2 0 18886.46 18278.79 479.40 o 2 -2 0 2081.63 1903.90 71.82 o 3 -2 0 3290.26 3390.83 94.68 o 4 -2 0 1600.11 1679.74 43.67 o 5 -2 0 387.85 368.40 50.69 o 6 -2 0 534.27 490.68 60.71 o 7 -2 0 1024.17 1041.65 51.78 o 8 -2 0 343.39 315.38 35.15 o 9 -2 0 260.04 278.63 37.25 o 10 -2 0 198.03 214.35 37.82 o 1 -1 0 5305.13 5315.98 88.90 o 2 -1 0 7872.33 8219.44 264.50 o 3 -1 0 6483.28 6339.69 369.79 o 4 -1 0 5249.29 5559.06 135.64 o 5 -1 0 1387.64 1371.01 60.44 o 6 -1 0 657.96 573.19 63.23 o 7 -1 0 1105.57 1065.55 52.75 o 8 -1 0 110.28 81.54 26.57 o 9 -1 0 46.05 29.58 27.96 o 10 -1 0 26.25 32.41 32.57 o 1 0 0 35625.38 40655.14 1755.59 o 2 0 0 1411.79 1350.13 41.80 o 3 0 0 4411.65 5147.53 119.49 o 4 0 0 1427.98 1614.98 60.34 o 5 0 0 186.05 182.88 26.82 o 6 0 0 2006.86 2038.87 58.05 o 7 0 0 4.78 11.02 22.36 o 8 0 0 5.23 20.34 23.28 o 9 0 0 71.40 70.93 26.63 o 10 0 0 205.62 170.36 36.53 o 1 1 0 5261.36 5595.88 110.64 o 2 1 0 7745.31 8179.19 264.64 o 3 1 0 6458.40 6879.06 205.08 o 4 1 0 5181.66 5482.80 135.37 o 5 1 0 1454.56 1533.16 64.43 o 6 1 0 713.41 676.55 34.20 o 7 1 0 1130.95 1207.05 55.27 o 8 1 0 114.70 124.68 25.92 o 9 1 0 47.96 40.21 28.12 o 10 1 0 22.96 27.28 31.62 o 0 2 0 11895.20 11554.85 316.16 o 1 2 0 18951.11 20186.47 304.28 o 2 2 0 2093.91 2040.14 79.30 o 3 2 0 3369.27 3358.83 87.76 o 4 2 0 1641.38 1819.96 65.73 o 5 2 0 382.01 376.67 24.13 o 6 2 0 502.43 492.47 29.74 o 7 2 0 1059.60 1064.48 51.14 o 8 2 0 369.12 367.20 35.88 o 9 2 0 277.66 327.90 38.59 o 10 2 0 199.12 164.71 69.27 o 1 3 0 977.41 884.74 219.53 o 2 3 0 330.54 313.04 15.67 o 3 3 0 3951.70 4325.78 153.95 o 4 3 0 5714.01 6287.72 121.00 o 5 3 0 2460.81 2578.22 61.19 o 6 3 0 2507.14 2705.19 68.39 o 7 3 0 1280.70 1434.72 66.35 o 8 3 0 213.39 183.24 36.69 o 9 3 0 35.55 41.36 35.10 o 10 3 0 42.79 106.57 69.44 o 0 4 0 38053.58 41207.93 1062.66 o 1 4 0 2637.69 1412.43 1211.19 o 2 4 0 504.45 442.32 23.07 o 3 4 0 3035.67 3105.71 115.39 o 4 4 0 1586.04 1064.20 204.32 o 5 4 0 37.22 29.70 17.01 o 6 4 0 792.27 789.50 42.02 o 7 4 0 326.23 333.81 34.05 o 8 4 0 496.34 529.41 88.49 o 9 4 0 389.99 416.53 75.62 o 10 4 0 252.25 294.12 77.32 o 1 5 0 3982.32 3971.97 124.93 o 2 5 0 2647.71 2602.48 64.49 o 3 5 0 2061.40 1995.13 61.55 o 4 5 0 3078.04 3342.24 94.80 o 5 5 0 1312.79 1293.34 47.33 o 6 5 0 181.51 58.61 46.54 o 7 5 0 360.75 359.42 42.58 o 8 5 0 85.58 120.08 51.41 o 0 6 0 12260.59 12550.14 332.75 o 1 6 0 7322.92 7614.74 220.12 o 2 6 0 2634.95 2552.67 62.64 o 3 6 0 826.02 822.01 38.58 o 4 6 0 538.93 551.06 35.74 o 5 6 0 387.61 381.41 35.85 o 6 6 0 425.04 399.95 40.22 o 7 6 0 352.96 274.93 58.27 o 1 7 0 384.92 357.73 33.01 o 2 7 0 762.49 481.68 301.77 o 3 7 0 3675.32 3916.70 96.11 o 4 7 0 1614.28 1764.87 63.23 o 5 7 0 1234.94 1264.43 59.51 o 6 7 0 913.23 845.76 81.03 o 7 7 0 228.97 270.09 58.53 o 0 8 0 4843.38 4926.38 144.28 o 1 8 0 1440.22 1308.96 62.40 o 2 8 0 671.38 685.32 50.70 o 3 8 0 956.43 952.61 67.03 o 4 8 0 617.94 601.12 60.51 o 5 8 0 58.90 2.32 36.34 o 6 8 0 176.38 105.05 45.14 o 7 8 0 351.29 332.31 63.58 o 1 9 0 1236.19 1224.16 61.18 o 2 9 0 742.33 719.15 53.35 o 3 9 0 456.63 455.76 49.53 o 4 9 0 839.76 904.52 74.19 o 5 9 0 1357.71 1476.05 101.93 o 6 9 0 1222.70 1315.37 103.24 o 7 9 0 211.57 286.77 61.65 o 1 10 0 2104.68 2148.69 88.96 o 2 10 0 2021.16 2103.03 97.67 o 4 10 0 564.34 595.93 62.90 o 5 10 0 385.17 304.53 53.53 o 6 10 0 114.13 137.51 47.50 o 2 11 0 1242.24 1296.54 76.04 o 3 11 0 764.87 742.26 64.27 o 4 11 0 967.57 1036.84 81.75 o 5 11 0 1165.42 1202.68 95.82 o 6 11 0 442.31 375.92 66.55 o 3 12 0 68.73 42.66 34.70 o 4 12 0 53.36 66.59 37.62 o 5 12 0 333.62 283.27 57.26 o -3 -18 1 17.13 -44.91 56.61 o -2 -18 1 275.29 214.35 66.08 o -1 -18 1 375.17 358.68 50.87 o 0 -18 1 827.04 790.29 69.03 o 1 -18 1 965.51 1056.56 78.11 o 2 -18 1 555.66 560.48 59.09 o 3 -18 1 105.53 93.53 40.21 o -4 -17 1 224.10 189.15 65.50 o -3 -17 1 228.47 190.94 59.25 o -2 -17 1 76.71 2.86 51.12 o -1 -17 1 1.15 -24.69 42.60 o 0 -17 1 35.83 43.34 44.23 o 1 -17 1 300.29 283.76 36.77 o 2 -17 1 588.15 599.88 47.76 o 3 -17 1 1068.55 1117.55 95.16 o 4 -17 1 508.07 574.17 48.50 o -5 -16 1 52.31 12.71 56.19 o -4 -16 1 63.06 69.69 52.45 o -3 -16 1 690.64 687.82 83.36 o -2 -16 1 739.66 807.75 88.17 o -1 -16 1 322.29 339.83 43.07 o 0 -16 1 239.99 229.48 39.09 o 1 -16 1 664.77 663.88 56.76 o 2 -16 1 401.80 379.61 38.87 o 3 -16 1 42.27 49.89 28.22 o 4 -16 1 34.01 40.92 28.46 o 5 -16 1 113.66 154.98 61.66 o -6 -15 1 616.76 728.71 93.34 o -5 -15 1 828.46 894.44 66.42 o -4 -15 1 615.96 677.04 98.75 o -3 -15 1 252.68 230.81 31.66 o -2 -15 1 35.63 28.60 28.85 o -1 -15 1 40.15 56.68 29.17 o 0 -15 1 56.21 45.86 30.10 o 1 -15 1 312.87 324.83 41.40 o 2 -15 1 606.25 607.39 43.30 o 3 -15 1 83.28 96.89 27.18 o 4 -15 1 268.19 271.96 35.39 o 5 -15 1 315.29 335.15 69.68 o 6 -15 1 118.41 82.10 59.64 o -6 -14 1 30.70 41.99 47.99 o -5 -14 1 66.58 58.39 27.91 o -4 -14 1 211.95 208.83 30.83 o -3 -14 1 357.67 323.05 33.20 o -2 -14 1 1458.94 1528.04 61.36 o -1 -14 1 896.12 920.68 47.04 o 0 -14 1 503.64 494.40 35.51 o 1 -14 1 619.25 579.71 48.63 o 2 -14 1 679.52 687.72 53.57 o 3 -14 1 19.10 38.52 24.12 o 4 -14 1 147.32 153.47 28.20 o 5 -14 1 87.00 110.10 36.97 o 6 -14 1 73.59 137.57 56.28 o -7 -13 1 40.47 57.01 58.38 o -6 -13 1 398.39 463.75 72.59 o -5 -13 1 791.24 823.41 48.13 o -4 -13 1 404.10 419.89 35.38 o -3 -13 1 285.65 227.88 29.12 o -2 -13 1 285.38 271.85 28.87 o -1 -13 1 238.79 173.02 25.19 o 0 -13 1 215.43 218.81 26.16 o 1 -13 1 780.11 847.68 43.60 o 2 -13 1 1053.24 1060.76 59.19 o 3 -13 1 1211.61 1254.33 56.68 o 4 -13 1 532.73 566.73 40.17 o 5 -13 1 1175.17 1126.80 68.76 o 6 -13 1 390.27 337.63 64.96 o 7 -13 1 8.81 28.15 27.91 o -7 -12 1 80.65 86.18 29.07 o -6 -12 1 3.88 -21.45 22.61 o -5 -12 1 33.21 33.90 20.09 o -4 -12 1 38.89 37.83 22.16 o -3 -12 1 351.71 296.35 29.14 o -2 -12 1 2296.63 2414.70 73.59 o -1 -12 1 1245.96 1411.05 53.72 o 0 -12 1 835.81 884.10 42.03 o 1 -12 1 2033.78 2051.75 78.20 o 2 -12 1 1506.28 1492.32 67.21 o 3 -12 1 189.07 146.37 29.07 o 4 -12 1 54.26 60.88 27.79 o 5 -12 1 76.58 87.02 31.25 o 6 -12 1 170.43 194.53 55.92 o 7 -12 1 252.21 276.18 66.74 o -8 -11 1 51.35 64.10 30.61 o -7 -11 1 193.42 202.71 32.55 o -6 -11 1 588.35 622.11 42.97 o -5 -11 1 1118.55 1148.44 45.21 o -4 -11 1 710.48 661.07 33.47 o -3 -11 1 622.15 641.32 28.01 o -2 -11 1 1077.10 1104.74 46.50 o -1 -11 1 157.90 127.38 21.12 o 0 -11 1 15.24 19.82 19.10 o 1 -11 1 1012.80 1010.55 51.12 o 2 -11 1 1328.49 1364.06 61.76 o 3 -11 1 241.05 254.55 32.99 o 4 -11 1 978.17 1065.01 60.51 o 5 -11 1 1000.56 595.06 464.13 o 6 -11 1 393.94 349.94 64.83 o 7 -11 1 55.17 52.01 49.50 o 8 -11 1 97.85 92.60 32.59 o -8 -10 1 604.14 665.41 50.15 o -7 -10 1 185.32 210.50 31.82 o -6 -10 1 48.60 34.07 22.98 o -5 -10 1 59.22 37.36 22.95 o -4 -10 1 28.04 27.89 17.21 o -3 -10 1 2250.81 2235.12 65.79 o -2 -10 1 3933.34 4154.01 71.47 o -1 -10 1 2666.16 2664.34 70.88 o 0 -10 1 1503.81 1545.04 60.19 o 1 -10 1 2219.95 2281.81 76.67 o 2 -10 1 1716.55 1774.83 105.22 o 3 -10 1 179.59 151.74 28.05 o 4 -10 1 118.09 102.96 27.20 o 5 -10 1 120.44 112.15 29.30 o 6 -10 1 46.62 50.84 41.62 o 7 -10 1 91.15 87.64 49.89 o 8 -10 1 402.14 444.64 43.86 o -9 -9 1 7.88 11.64 32.16 o -8 -9 1 138.93 165.58 60.08 o -7 -9 1 504.21 529.67 41.60 o -6 -9 1 1769.09 1838.48 69.36 o -5 -9 1 2027.11 2089.52 58.66 o -4 -9 1 1008.51 1043.00 54.97 o -3 -9 1 978.78 973.20 50.95 o -2 -9 1 154.72 141.91 20.64 o -1 -9 1 1082.73 1061.22 27.87 o 0 -9 1 84.98 54.83 18.24 o 1 -9 1 1182.39 1062.37 47.42 o 2 -9 1 613.27 652.61 39.82 o 3 -9 1 237.60 213.48 43.29 o 4 -9 1 63.87 52.75 23.57 o 5 -9 1 631.31 641.25 45.88 o 6 -9 1 572.20 506.76 69.65 o 7 -9 1 140.48 193.74 53.58 o 8 -9 1 22.44 25.92 45.31 o -9 -8 1 420.38 452.59 44.72 o -8 -8 1 712.66 720.25 50.79 o -7 -8 1 398.77 398.97 37.21 o -6 -8 1 199.37 186.44 28.09 o -5 -8 1 59.81 45.35 17.57 o -4 -8 1 269.42 209.07 32.06 o -3 -8 1 3398.02 3466.44 100.92 o -2 -8 1 6323.74 6656.61 128.43 o -1 -8 1 2273.26 2286.60 48.97 o 0 -8 1 414.39 319.78 17.48 o 1 -8 1 1880.58 1941.14 63.64 o 2 -8 1 1017.79 1027.15 47.84 o 3 -8 1 402.55 368.62 49.87 o 4 -8 1 116.54 91.08 22.80 o 5 -8 1 89.96 69.08 26.25 o 6 -8 1 489.24 362.42 61.78 o 7 -8 1 428.40 384.38 67.03 o 8 -8 1 268.78 218.79 58.88 o 9 -8 1 252.31 265.68 39.96 o -9 -7 1 58.31 47.68 28.87 o -8 -7 1 118.21 118.29 27.94 o -7 -7 1 280.63 262.45 32.26 o -6 -7 1 628.38 562.74 38.90 o -5 -7 1 1431.44 1407.42 61.28 o -4 -7 1 1041.32 614.37 289.07 o -3 -7 1 897.86 795.57 41.89 o -2 -7 1 667.04 652.21 42.98 o -1 -7 1 509.08 504.33 26.22 o 0 -7 1 1011.22 976.33 22.95 o 1 -7 1 481.67 481.23 30.48 o 2 -7 1 2684.04 2589.17 114.29 o 3 -7 1 2980.01 3159.61 136.55 o 4 -7 1 3042.13 3101.91 93.30 o 5 -7 1 2199.64 2311.80 90.75 o 6 -7 1 806.78 796.07 79.15 o 7 -7 1 177.27 139.00 50.84 o 8 -7 1 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