#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204874.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_2204874_Fobs loop_ _publ_author_name 'Pitchumony, Tamil Selvi' 'Stoeckli-Evans, Helen' _publ_section_title ; [1,3-Bis(2-pyridylimino)isoindolinato-\k^3^N,N',N'']chloro(1,2-dicyanobenzene-\kN)(dimethyl sulfoxide-\kS)ruthenium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m69 _journal_page_last m71 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.538 _cell_angle_gamma 90.000 _cell_length_a 11.5299 _cell_length_b 12.9081 _cell_length_c 17.4774 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7204 _[local]_cod_data_source_file cv6427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BPII-RU IPDS2 -120DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 63767.83 62395.90 890.71 o 4 0 0 202.28 202.58 22.38 o 6 0 0 1250.69 1260.68 27.29 o 8 0 0 4.57 24.43 15.54 o 10 0 0 5615.53 6203.76 136.42 o 12 0 0 344.64 394.34 27.73 o 14 0 0 631.89 697.66 31.01 o 1 1 0 19520.23 20345.56 162.57 o 2 1 0 5324.94 5068.89 44.67 o 3 1 0 408.95 355.32 19.03 o 4 1 0 46.30 63.04 15.58 o 5 1 0 1235.57 1244.25 18.66 o 6 1 0 13453.72 13359.36 214.43 o 7 1 0 205.48 210.73 12.12 o 8 1 0 16593.76 16754.20 315.63 o 9 1 0 735.92 763.05 14.76 o 10 1 0 2079.18 2240.67 26.96 o 11 1 0 984.07 1069.39 41.58 o 12 1 0 3162.97 3425.38 49.13 o 13 1 0 219.42 244.07 15.58 o 14 1 0 0.82 19.76 16.89 o 15 1 0 1976.46 1882.29 79.10 o 0 2 0 12633.62 13038.43 131.75 o 1 2 0 913.73 822.14 28.66 o 2 2 0 2381.80 2426.29 28.64 o 3 2 0 2581.13 2452.66 24.79 o 4 2 0 4563.27 4354.20 60.76 o 5 2 0 3180.37 2908.20 44.76 o 6 2 0 0.17 23.61 15.44 o 7 2 0 21550.58 20923.10 335.32 o 8 2 0 283.27 244.60 13.30 o 9 2 0 6574.98 6669.06 55.06 o 10 2 0 60.51 49.06 13.14 o 11 2 0 1225.79 1271.77 17.32 o 12 2 0 232.13 247.02 14.25 o 13 2 0 367.33 415.35 15.59 o 14 2 0 402.58 447.04 20.53 o 15 2 0 227.58 217.92 22.42 o 1 3 0 55399.27 55427.78 448.11 o 2 3 0 889.32 872.28 18.48 o 3 3 0 799.24 697.19 15.53 o 4 3 0 1473.67 1479.20 17.92 o 5 3 0 3422.57 3387.01 46.17 o 6 3 0 36.46 61.63 11.88 o 7 3 0 12.52 30.68 13.64 o 8 3 0 184.96 321.10 46.81 o 9 3 0 2533.23 2622.13 19.47 o 10 3 0 121.16 306.54 67.33 o 11 3 0 351.74 379.59 12.40 o 12 3 0 54.79 115.22 15.46 o 13 3 0 215.00 250.81 17.01 o 14 3 0 30.47 45.38 14.21 o 15 3 0 2941.96 2661.75 50.54 o 0 4 0 4505.35 4559.39 44.25 o 1 4 0 654.07 631.09 19.58 o 2 4 0 4847.86 4629.72 35.77 o 3 4 0 2196.75 2066.89 42.78 o 4 4 0 597.89 596.49 16.50 o 5 4 0 1513.31 1307.59 25.47 o 6 4 0 330.16 249.45 12.54 o 7 4 0 9101.12 8802.84 193.60 o 8 4 0 30.32 314.75 56.24 o 9 4 0 5905.81 6179.22 144.50 o 10 4 0 156.00 377.87 45.78 o 11 4 0 355.35 379.19 13.99 o 12 4 0 245.68 272.83 14.72 o 13 4 0 228.90 249.98 15.26 o 14 4 0 1684.73 1666.06 20.72 o 15 4 0 48.29 48.89 21.24 o 1 5 0 1019.24 4102.68 343.74 o 2 5 0 8691.96 8377.44 122.41 o 3 5 0 1161.06 1249.53 100.22 o 4 5 0 1032.16 858.51 15.39 o 5 5 0 115.51 270.32 59.20 o 6 5 0 10611.18 10314.59 130.50 o 7 5 0 382.28 410.43 16.07 o 8 5 0 15645.62 15963.35 185.90 o 9 5 0 499.17 588.46 15.97 o 10 5 0 1707.01 1802.22 40.62 o 11 5 0 511.50 570.53 40.50 o 12 5 0 145.59 159.88 14.64 o 13 5 0 39.36 31.59 16.43 o 14 5 0 201.25 188.39 17.98 o 15 5 0 165.51 158.01 19.86 o 0 6 0 69554.63 69930.65 1010.33 o 1 6 0 0.69 34.45 18.40 o 2 6 0 10662.54 10159.44 40.09 o 3 6 0 258.36 396.10 44.23 o 4 6 0 1859.73 1828.94 22.17 o 5 6 0 84.08 215.33 24.78 o 6 6 0 673.06 682.19 14.03 o 7 6 0 1268.08 1952.08 172.38 o 8 6 0 757.08 761.36 14.68 o 9 6 0 42.40 270.82 64.05 o 10 6 0 1001.49 1062.47 20.45 o 11 6 0 369.67 413.98 18.64 o 12 6 0 395.36 410.28 17.94 o 13 6 0 0.09 -9.47 15.66 o 14 6 0 1172.85 1133.61 38.04 o 15 6 0 141.76 103.51 34.19 o 1 7 0 6291.48 5938.32 85.29 o 2 7 0 55.49 48.02 13.49 o 3 7 0 1277.47 1230.09 15.80 o 4 7 0 1202.69 1185.91 16.22 o 5 7 0 1473.78 1361.43 22.12 o 6 7 0 5425.91 5381.68 75.16 o 7 7 0 410.88 395.79 15.31 o 8 7 0 9289.04 9471.33 161.32 o 9 7 0 159.86 194.26 14.12 o 10 7 0 2086.98 2265.73 19.85 o 11 7 0 127.03 133.20 14.91 o 12 7 0 1497.26 1481.32 18.56 o 13 7 0 445.51 433.48 21.80 o 14 7 0 25.51 21.88 18.10 o 0 8 0 1991.21 1874.31 31.15 o 1 8 0 105.18 74.43 14.70 o 2 8 0 972.99 848.93 14.77 o 3 8 0 3600.99 3706.56 30.90 o 4 8 0 1354.85 1280.32 16.00 o 5 8 0 4395.17 4292.14 49.32 o 6 8 0 261.77 244.41 13.44 o 7 8 0 13597.27 13861.88 210.54 o 8 8 0 116.10 102.02 13.95 o 9 8 0 2265.60 2351.44 33.74 o 10 8 0 142.73 157.19 17.35 o 11 8 0 691.74 728.14 28.45 o 12 8 0 60.56 76.11 16.56 o 13 8 0 152.69 178.52 20.11 o 14 8 0 132.65 144.32 23.20 o 1 9 0 19162.74 19458.64 181.71 o 2 9 0 523.85 508.69 15.01 o 3 9 0 1183.75 1353.42 64.36 o 4 9 0 429.58 429.79 14.19 o 5 9 0 290.51 318.51 14.12 o 6 9 0 90.94 107.78 12.96 o 7 9 0 38.71 51.62 15.43 o 8 9 0 66.44 137.50 20.63 o 9 9 0 190.53 331.81 50.48 o 10 9 0 3.91 24.32 18.80 o 11 9 0 1087.27 1258.04 55.87 o 12 9 0 1.59 27.79 15.63 o 13 9 0 303.05 386.86 39.88 o 0 10 0 4222.89 4478.31 42.82 o 1 10 0 50.00 325.96 54.60 o 2 10 0 1521.63 1690.08 38.18 o 3 10 0 1682.69 1731.06 33.38 o 4 10 0 819.93 925.05 33.40 o 5 10 0 2.13 137.80 21.61 o 6 10 0 1403.71 1474.96 46.73 o 7 10 0 1717.77 1931.40 28.40 o 8 10 0 261.92 271.42 16.32 o 9 10 0 3605.91 3713.48 65.60 o 10 10 0 599.14 684.57 71.57 o 11 10 0 1095.71 1159.46 33.47 o 12 10 0 348.03 334.80 18.48 o 13 10 0 1.68 28.14 26.50 o 1 11 0 149.72 164.74 14.30 o 2 11 0 1440.10 1631.13 68.42 o 3 11 0 6302.61 6181.69 67.19 o 4 11 0 2641.92 2838.91 81.26 o 5 11 0 75.48 126.45 20.57 o 6 11 0 4406.53 4729.48 71.81 o 7 11 0 1560.95 1513.94 25.87 o 8 11 0 5495.42 5801.31 91.05 o 9 11 0 92.09 68.45 13.46 o 10 11 0 1617.71 1647.23 79.25 o 11 11 0 0.81 6.51 18.62 o 12 11 0 443.30 346.44 23.32 o 0 12 0 3119.34 3264.21 62.31 o 1 12 0 319.03 334.59 14.21 o 2 12 0 5652.47 5656.65 54.02 o 3 12 0 1051.68 1076.23 24.31 o 4 12 0 2608.32 2601.93 43.89 o 5 12 0 582.15 564.28 14.09 o 6 12 0 86.88 118.08 15.44 o 7 12 0 1227.99 1254.76 29.00 o 8 12 0 308.02 291.47 14.29 o 9 12 0 161.20 168.04 16.64 o 10 12 0 262.52 217.90 16.63 o 11 12 0 25.35 25.66 19.66 o 1 13 0 2791.21 2662.77 28.01 o 2 13 0 55.10 36.24 17.49 o 3 13 0 1633.91 1685.49 24.00 o 4 13 0 1228.35 1149.10 25.58 o 5 13 0 896.19 871.96 22.29 o 6 13 0 1039.63 1098.72 21.17 o 7 13 0 32.87 43.31 16.70 o 8 13 0 913.90 928.00 21.06 o 9 13 0 99.95 97.79 16.55 o 10 13 0 818.64 760.15 42.44 o 0 14 0 72.49 176.27 61.32 o 1 14 0 396.01 405.70 17.79 o 2 14 0 673.63 602.87 16.67 o 3 14 0 978.69 1012.12 28.87 o 4 14 0 140.49 152.61 14.71 o 5 14 0 2145.03 2268.01 57.48 o 6 14 0 22.67 34.23 13.93 o 7 14 0 2215.66 2147.44 61.51 o 8 14 0 30.18 36.38 18.26 o 9 14 0 925.61 848.48 36.43 o 1 15 0 1107.06 1142.56 35.15 o 2 15 0 297.29 302.45 15.70 o 3 15 0 759.19 762.79 16.75 o 4 15 0 154.99 158.77 17.06 o 5 15 0 115.69 135.52 15.90 o 6 15 0 93.26 112.91 16.50 o 7 15 0 6.01 6.39 15.06 o 8 15 0 228.04 195.77 17.26 o 0 16 0 503.12 443.82 26.13 o 1 16 0 80.38 72.45 16.07 o 2 16 0 551.95 587.06 26.21 o 3 16 0 207.38 177.92 17.00 o 4 16 0 989.55 957.26 26.06 o 5 16 0 361.23 339.08 33.42 o 6 16 0 247.47 214.36 17.87 o 7 16 0 162.59 115.62 19.56 o 1 17 0 5.68 19.18 14.22 o 2 17 0 509.12 534.47 21.97 o 3 17 0 324.59 306.46 21.01 o 4 17 0 1492.72 1313.07 30.21 o -15 0 1 37.82 43.63 33.62 o -13 0 1 307.88 347.60 23.57 o -11 0 1 612.97 708.42 38.68 o -9 0 1 4353.01 4438.62 85.16 o -7 0 1 6902.21 6165.49 35.92 o -5 0 1 424.11 411.79 25.79 o -3 0 1 7364.65 7056.93 96.36 o -1 0 1 9.08 53.51 37.24 o 1 0 1 118.59 165.92 36.44 o 3 0 1 2590.79 2667.73 62.19 o 5 0 1 5710.53 5304.92 101.92 o 7 0 1 50156.45 47984.10 1805.43 o 9 0 1 7196.33 7203.01 121.10 o 11 0 1 57.40 73.37 25.56 o 13 0 1 1645.73 1807.49 25.19 o 15 0 1 210.88 243.33 74.39 o -15 1 1 782.94 766.61 21.58 o -14 1 1 140.63 161.65 17.79 o -13 1 1 99.99 151.02 15.20 o -12 1 1 170.75 217.69 18.25 o -11 1 1 2271.84 2513.09 78.14 o -10 1 1 122.69 130.87 13.93 o -9 1 1 4818.77 4911.81 95.52 o -8 1 1 5234.12 5355.76 76.98 o -7 1 1 27.98 40.14 13.53 o -6 1 1 3034.96 2952.87 63.05 o -5 1 1 4398.46 4387.32 93.13 o -4 1 1 149.97 130.41 15.54 o -3 1 1 3725.95 3411.72 60.68 o -2 1 1 5786.97 5801.42 91.08 o -1 1 1 24135.77 24865.69 222.32 o 0 1 1 63.10 64.55 32.17 o 1 1 1 67258.93 68606.69 1386.51 o 2 1 1 348.67 349.14 27.84 o 3 1 1 828.01 745.43 20.55 o 4 1 1 75.13 65.50 16.53 o 5 1 1 33.71 33.00 18.19 o 6 1 1 6379.04 6169.13 114.85 o 7 1 1 301.54 397.60 15.01 o 8 1 1 7395.55 7517.31 106.66 o 9 1 1 40.22 60.43 15.46 o 10 1 1 190.47 224.78 15.00 o 11 1 1 3.99 7.04 13.62 o 12 1 1 2.78 23.12 12.76 o 13 1 1 319.37 340.15 18.19 o 14 1 1 109.19 130.64 20.93 o 15 1 1 1906.00 1767.14 22.41 o -15 2 1 72.55 65.77 18.61 o -14 2 1 1254.45 1372.72 31.97 o -13 2 1 76.10 93.40 15.49 o -12 2 1 90.39 109.55 15.46 o -11 2 1 664.37 658.80 16.14 o -10 2 1 2638.71 2865.84 29.23 o -9 2 1 764.53 758.98 15.69 o -8 2 1 627.75 619.44 13.68 o -7 2 1 126.90 78.21 12.02 o -6 2 1 260.14 348.21 14.43 o -5 2 1 156.36 182.18 15.90 o -4 2 1 3019.38 2925.80 44.82 o -3 2 1 158.39 132.30 15.29 o -2 2 1 12179.42 11670.96 141.76 o -1 2 1 967.02 1040.08 28.68 o 0 2 1 26126.33 26455.04 246.52 o 1 2 1 1179.39 1211.21 30.50 o 2 2 1 10000.67 10281.47 135.65 o 3 2 1 283.88 261.93 15.31 o 4 2 1 1902.35 1767.51 20.12 o 5 2 1 421.75 362.29 16.24 o 6 2 1 2654.24 2514.54 38.33 o 7 2 1 6764.48 6620.32 48.50 o 8 2 1 57.45 57.36 11.53 o 9 2 1 3293.53 3382.85 20.25 o 10 2 1 12.76 12.69 16.38 o 11 2 1 389.16 441.45 15.33 o 12 2 1 1.22 11.51 13.18 o 13 2 1 220.91 245.90 19.95 o 14 2 1 1787.40 1805.42 36.17 o 15 2 1 5.32 44.57 22.13 o -15 3 1 3.75 36.35 19.75 o -14 3 1 1.13 -5.41 16.67 o -13 3 1 278.68 302.30 26.43 o -12 3 1 542.33 559.29 15.26 o -11 3 1 24.46 69.44 13.65 o -10 3 1 2991.97 3033.22 30.63 o -9 3 1 397.84 433.20 14.09 o -8 3 1 13875.27 13464.12 152.84 o -7 3 1 596.76 694.30 20.92 o -6 3 1 396.94 272.20 13.49 o -5 3 1 2183.38 2259.50 35.11 o -4 3 1 1273.11 1074.41 16.79 o -3 3 1 2351.32 2275.23 21.04 o -2 3 1 12317.90 12048.87 78.18 o -1 3 1 34.15 43.83 26.80 o 0 3 1 173.91 186.70 25.55 o 1 3 1 211.43 178.83 22.82 o 2 3 1 5563.47 5453.77 52.82 o 3 3 1 1682.23 1579.65 20.07 o 4 3 1 27.47 57.51 14.64 o 5 3 1 1851.21 1837.54 23.38 o 6 3 1 12047.08 11107.30 142.72 o 7 3 1 1925.59 2080.00 25.94 o 8 3 1 14269.21 14077.36 145.81 o 9 3 1 102.85 108.07 20.82 o 10 3 1 844.97 901.12 15.71 o 11 3 1 71.62 77.08 12.65 o 12 3 1 312.16 346.83 15.06 o 13 3 1 3.86 22.26 16.18 o 14 3 1 44.38 62.37 14.73 o 15 3 1 115.17 84.37 19.09 o -15 4 1 19.79 36.48 17.59 o -14 4 1 627.83 618.37 16.28 o -13 4 1 239.60 239.41 14.64 o -12 4 1 274.55 279.39 12.53 o -11 4 1 391.34 415.99 14.93 o -10 4 1 2488.24 2699.65 34.07 o -9 4 1 2880.52 3080.38 57.11 o -8 4 1 3504.36 3598.97 72.85 o -7 4 1 7939.40 8023.98 137.58 o -6 4 1 231.24 269.90 12.26 o -5 4 1 14.77 118.63 14.13 o -4 4 1 751.66 687.07 15.97 o -3 4 1 1636.21 1403.59 17.97 o -2 4 1 3878.78 3591.31 56.83 o -1 4 1 731.11 703.14 19.55 o 0 4 1 30884.10 29439.82 128.55 o 1 4 1 3707.34 3344.49 27.38 o 2 4 1 404.73 329.29 16.12 o 3 4 1 410.56 413.26 22.94 o 4 4 1 740.29 580.74 18.24 o 5 4 1 53.48 130.59 17.17 o 6 4 1 313.31 401.13 14.76 o 7 4 1 2378.70 2718.84 173.43 o 8 4 1 103.89 124.65 13.07 o 9 4 1 1410.23 1737.36 106.87 o 10 4 1 285.07 332.12 18.88 o 11 4 1 243.29 258.51 15.55 o 12 4 1 325.59 328.64 16.43 o 13 4 1 8.36 19.22 13.94 o 14 4 1 2455.53 2346.27 35.73 o 15 4 1 0.02 2.27 19.87 o -15 5 1 783.76 703.65 22.03 o -14 5 1 442.91 414.88 16.15 o -13 5 1 342.24 314.56 13.93 o -12 5 1 661.53 656.76 14.82 o -11 5 1 1850.16 1955.47 18.47 o -10 5 1 266.15 421.94 18.19 o -9 5 1 609.01 695.62 24.80 o -8 5 1 1129.70 1576.73 155.37 o -7 5 1 836.32 958.15 48.18 o -6 5 1 534.41 693.60 63.04 o -5 5 1 74.41 58.26 12.75 o -4 5 1 713.81 734.21 31.61 o -3 5 1 2085.72 1807.02 23.89 o -2 5 1 3252.49 3718.97 111.57 o -1 5 1 41702.14 40096.29 734.11 o 0 5 1 5483.52 5375.83 33.42 o 1 5 1 28696.09 28089.98 265.90 o 2 5 1 22.38 715.50 149.38 o 3 5 1 7299.66 6946.87 78.97 o 4 5 1 1056.90 1065.30 17.42 o 5 5 1 4952.81 4658.97 44.51 o 6 5 1 3301.74 4088.68 92.48 o 7 5 1 161.43 186.58 15.18 o 8 5 1 826.70 1456.25 290.84 o 9 5 1 803.09 839.90 16.65 o 10 5 1 365.23 461.05 29.11 o 11 5 1 1.28 12.63 15.11 o 12 5 1 33.33 46.68 14.45 o 13 5 1 1186.25 1246.23 20.55 o 14 5 1 172.40 142.84 19.81 o 15 5 1 2313.95 1980.60 89.02 o -15 6 1 5.02 1.19 19.34 o -14 6 1 78.46 129.89 27.85 o -13 6 1 192.76 217.55 18.52 o -12 6 1 529.87 579.06 15.70 o -11 6 1 917.33 973.44 15.83 o -10 6 1 78.52 160.45 20.94 o -9 6 1 6319.84 6443.72 126.16 o -8 6 1 393.06 421.94 13.10 o -7 6 1 10987.30 10741.59 94.10 o -6 6 1 327.44 298.59 17.40 o -5 6 1 4951.97 5085.12 49.95 o -4 6 1 2141.80 2395.69 28.04 o -3 6 1 5753.23 5380.49 76.75 o -2 6 1 1049.02 1318.61 123.33 o -1 6 1 2294.98 2128.02 27.60 o 0 6 1 276.34 308.42 18.62 o 1 6 1 76.92 63.92 19.09 o 2 6 1 1404.78 1833.51 127.81 o 3 6 1 2892.08 3034.99 25.40 o 4 6 1 465.03 802.99 142.32 o 5 6 1 3073.90 2938.74 34.66 o 6 6 1 153.60 165.34 24.71 o 7 6 1 12613.37 12556.73 200.88 o 8 6 1 461.85 440.03 16.95 o 9 6 1 3678.72 3867.26 57.52 o 10 6 1 18.27 39.44 16.55 o 11 6 1 881.18 941.15 17.22 o 12 6 1 24.19 36.79 15.75 o 13 6 1 356.04 370.63 18.41 o 14 6 1 169.31 154.34 17.06 o -14 7 1 30.23 40.89 21.96 o -13 7 1 180.80 185.48 17.34 o -12 7 1 20.04 99.92 40.18 o -11 7 1 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