#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209194.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_2209194_Fobs loop_ _publ_author_name 'Slugovc, Christian' 'Kirchner, Karl' 'Mereiter, Kurt' _publ_section_title ; Chloro(dimethylformamide-\kO)(hydridotripyrazolylborato)(tripyrrol-1-ylphosphine-\kP)ruthenium(II) ; _journal_coeditor_code HB2057 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1356 _journal_page_last m1358 _journal_volume 62 _journal_year 2006 _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 96.780 _cell_angle_gamma 90.000 _cell_length_a 10.0460 _cell_length_b 22.7490 _cell_length_c 12.6830 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7091 _[local]_cod_data_source_file hb2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '[Ru(Tp)Cl(PPyrl~3~)(DMF)]; Slugov, Kirchner & Mereiter' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.65 _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 59573.66 53564.87 1391.50 o 4 0 0 8900.88 8706.48 233.00 o 6 0 0 4237.33 4036.13 113.34 o 8 0 0 9585.84 9487.03 255.15 o 10 0 0 4978.50 5168.23 144.45 o 12 0 0 1361.73 1309.54 46.14 o 14 0 0 3.57 65.71 18.77 o 1 1 0 5764.65 5802.05 95.72 o 2 1 0 9335.49 8686.23 134.86 o 3 1 0 4230.49 3934.12 63.47 o 4 1 0 25297.82 24857.36 378.61 o 5 1 0 5190.07 4979.18 97.02 o 6 1 0 5279.69 5108.99 99.75 o 7 1 0 141.73 138.51 10.65 o 8 1 0 1056.58 1119.70 27.87 o 9 1 0 181.72 171.73 12.16 o 10 1 0 286.79 267.82 21.89 o 11 1 0 345.95 326.57 21.94 o 12 1 0 211.74 246.97 14.34 o 13 1 0 416.75 457.75 18.71 o 14 1 0 1072.33 1049.13 24.82 o 1 2 0 44983.89 42031.53 878.16 o 2 2 0 2557.97 2510.18 36.41 o 3 2 0 4091.45 3928.86 55.10 o 4 2 0 6249.45 6262.45 98.79 o 5 2 0 64.11 67.90 6.29 o 6 2 0 3.50 7.24 10.73 o 7 2 0 3487.18 3632.63 73.17 o 8 2 0 324.91 358.81 14.56 o 9 2 0 4036.83 3894.83 78.60 o 10 2 0 698.19 639.32 20.19 o 11 2 0 444.75 431.93 17.03 o 12 2 0 448.61 411.99 17.01 o 13 2 0 187.96 205.26 12.36 o 14 2 0 68.30 69.59 21.64 o 1 3 0 922.18 1009.68 17.13 o 2 3 0 8201.04 8581.97 105.33 o 3 3 0 5797.82 5708.04 78.47 o 4 3 0 2611.93 2507.37 36.92 o 5 3 0 21195.03 20606.56 314.93 o 6 3 0 82.12 90.09 6.76 o 7 3 0 1929.49 1952.28 42.59 o 8 3 0 1311.87 1319.60 31.49 o 9 3 0 0.79 25.45 9.76 o 11 3 0 25.17 24.53 15.35 o 12 3 0 76.27 61.25 9.63 o 13 3 0 857.62 887.00 21.65 o 0 4 0 10105.26 10961.72 218.06 o 1 4 0 9587.79 9726.24 134.04 o 2 4 0 6206.68 6284.06 78.08 o 3 4 0 1887.35 1936.17 26.45 o 4 4 0 1891.68 2061.79 28.07 o 5 4 0 182.69 230.18 7.27 o 6 4 0 157.22 150.31 7.69 o 7 4 0 195.51 181.37 8.38 o 8 4 0 4.14 33.93 12.86 o 9 4 0 3291.79 3224.38 66.47 o 10 4 0 486.43 455.66 14.26 o 11 4 0 431.24 434.71 14.33 o 12 4 0 19.33 17.67 8.52 o 13 4 0 636.20 649.41 18.32 o 1 5 0 3735.55 4371.21 62.37 o 2 5 0 3502.45 3384.66 54.46 o 3 5 0 21.11 21.11 4.18 o 4 5 0 2894.68 2958.27 38.78 o 5 5 0 11288.36 11487.30 140.34 o 6 5 0 107.79 71.55 5.09 o 7 5 0 74.44 57.87 6.02 o 8 5 0 490.63 510.09 14.21 o 9 5 0 279.54 245.03 15.47 o 10 5 0 217.67 198.49 10.81 o 11 5 0 1.11 3.84 9.55 o 12 5 0 213.61 197.80 11.49 o 13 5 0 445.00 479.20 17.99 o 0 6 0 58160.38 62302.53 1214.49 o 1 6 0 1663.63 1780.80 27.77 o 2 6 0 2178.69 2267.71 30.49 o 3 6 0 62.47 92.08 5.02 o 4 6 0 3162.95 3151.54 41.18 o 5 6 0 142.03 168.40 6.20 o 6 6 0 4.98 13.92 4.68 o 7 6 0 171.67 171.72 7.52 o 8 6 0 33.17 37.09 7.59 o 9 6 0 1062.64 1042.31 22.58 o 10 6 0 2457.49 2382.31 43.24 o 11 6 0 179.24 167.72 17.78 o 12 6 0 1383.50 1434.20 29.55 o 13 6 0 336.64 350.05 20.65 o 1 7 0 5552.61 5838.42 82.22 o 2 7 0 70.19 67.03 6.72 o 4 7 0 5169.13 4657.00 66.54 o 5 7 0 2469.69 2506.36 33.71 o 6 7 0 2034.64 2116.10 29.16 o 7 7 0 476.58 444.26 10.94 o 8 7 0 488.18 538.67 14.75 o 9 7 0 4.15 19.67 9.09 o 10 7 0 215.20 214.05 11.25 o 11 7 0 15.62 21.67 10.46 o 12 7 0 273.11 289.79 13.05 o 13 7 0 43.13 48.94 10.14 o 0 8 0 46155.05 47482.19 927.13 o 1 8 0 3773.10 3739.39 54.22 o 2 8 0 1907.52 1805.66 28.32 o 3 8 0 2875.58 2936.53 38.68 o 4 8 0 1290.45 1212.79 34.96 o 5 8 0 2367.97 2517.01 33.92 o 6 8 0 2232.58 2161.49 29.79 o 7 8 0 3.02 9.18 8.19 o 8 8 0 3499.58 3655.17 62.27 o 9 8 0 236.16 241.03 15.62 o 10 8 0 2981.84 2932.97 51.71 o 11 8 0 472.69 449.26 14.60 o 12 8 0 728.70 685.94 18.37 o 13 8 0 73.55 81.31 18.64 o 1 9 0 317.54 318.21 12.39 o 2 9 0 2696.58 2705.68 40.49 o 3 9 0 1040.18 1023.02 18.48 o 4 9 0 7523.55 7224.88 89.81 o 5 9 0 5080.77 4855.01 61.76 o 6 9 0 726.88 729.00 12.96 o 7 9 0 2018.18 1970.74 31.19 o 8 9 0 85.48 85.34 12.35 o 9 9 0 125.03 117.49 9.77 o 10 9 0 995.04 981.28 30.15 o 11 9 0 35.16 44.82 9.32 o 12 9 0 138.33 119.62 13.57 o 13 9 0 301.12 295.70 13.84 o 0 10 0 2553.29 2548.63 65.73 o 1 10 0 31072.23 32987.02 517.48 o 2 10 0 2334.72 2478.72 37.55 o 3 10 0 8416.34 8540.08 105.48 o 4 10 0 720.93 889.42 22.07 o 5 10 0 532.80 641.94 21.40 o 6 10 0 947.73 926.60 16.87 o 7 10 0 2054.14 2101.40 32.99 o 8 10 0 117.76 116.05 9.15 o 9 10 0 3247.49 3268.53 56.70 o 10 10 0 38.05 39.76 12.07 o 11 10 0 576.26 570.49 16.41 o 12 10 0 85.98 84.46 10.47 o 13 10 0 53.28 56.85 18.57 o 1 11 0 4037.18 4009.59 80.26 o 2 11 0 50.34 70.49 12.12 o 3 11 0 1679.16 1491.96 21.79 o 4 11 0 108.94 113.49 5.99 o 5 11 0 10795.36 10486.56 128.89 o 6 11 0 78.34 73.62 5.93 o 7 11 0 2811.46 2835.48 47.78 o 8 11 0 222.66 214.94 11.27 o 9 11 0 21.64 27.75 13.28 o 10 11 0 95.58 94.85 17.97 o 11 11 0 463.95 494.52 15.58 o 12 11 0 168.93 193.82 15.05 o 13 11 0 483.77 478.79 20.93 o 0 12 0 5968.42 6015.19 169.16 o 1 12 0 5954.88 5816.89 82.47 o 2 12 0 3985.09 3813.87 55.66 o 3 12 0 2376.14 2453.49 33.31 o 4 12 0 296.05 361.87 15.22 o 5 12 0 790.19 803.51 24.29 o 6 12 0 269.27 292.14 8.40 o 7 12 0 476.41 522.12 12.50 o 8 12 0 843.77 816.42 19.28 o 9 12 0 2565.91 2588.60 69.61 o 10 12 0 807.73 821.13 19.98 o 11 12 0 339.19 333.88 17.12 o 12 12 0 27.26 44.07 12.30 o 13 12 0 94.22 96.76 30.74 o 1 13 0 3572.24 3922.19 67.04 o 2 13 0 3182.56 3025.17 45.24 o 3 13 0 0.69 10.82 4.90 o 4 13 0 11347.77 11221.25 137.71 o 5 13 0 4065.85 3947.20 51.33 o 6 13 0 6144.92 5947.36 75.20 o 7 13 0 316.48 335.95 10.64 o 8 13 0 529.45 518.60 15.04 o 9 13 0 164.31 158.26 13.46 o 10 13 0 317.80 367.67 17.21 o 11 13 0 64.10 47.82 11.94 o 12 13 0 815.20 769.06 26.10 o 0 14 0 5345.61 5070.21 144.62 o 1 14 0 1178.27 1211.05 24.92 o 2 14 0 7454.39 7344.00 168.71 o 3 14 0 628.11 599.41 11.65 o 4 14 0 353.68 426.50 30.72 o 5 14 0 188.17 195.23 10.89 o 6 14 0 1142.88 1110.78 22.59 o 7 14 0 904.06 868.72 17.19 o 8 14 0 1589.17 1580.23 30.95 o 9 14 0 0.23 2.36 9.15 o 10 14 0 2055.60 2074.06 48.83 o 11 14 0 0.01 8.04 11.15 o 12 14 0 592.45 626.67 30.20 o 1 15 0 828.02 871.09 19.79 o 2 15 0 817.48 846.72 28.52 o 3 15 0 1811.95 1901.59 27.06 o 4 15 0 3179.16 3158.16 42.04 o 5 15 0 365.77 354.63 9.33 o 6 15 0 959.93 1007.14 16.84 o 7 15 0 14.72 7.54 6.35 o 8 15 0 563.26 609.41 28.30 o 9 15 0 201.10 192.78 14.28 o 11 15 0 198.35 196.48 15.38 o 12 15 0 79.38 90.05 20.77 o 0 16 0 4416.33 4296.36 124.63 o 1 16 0 3203.90 3192.36 56.16 o 2 16 0 86.88 92.09 7.17 o 3 16 0 876.98 890.25 15.26 o 4 16 0 345.91 318.52 19.22 o 5 16 0 794.69 788.82 14.31 o 6 16 0 37.35 47.76 6.28 o 7 16 0 130.79 143.42 9.86 o 8 16 0 208.35 191.87 26.85 o 9 16 0 910.83 910.06 45.50 o 10 16 0 759.88 799.40 25.52 o 11 16 0 651.77 678.40 23.82 o 12 16 0 568.33 585.70 23.11 o 1 17 0 14.04 40.67 16.37 o 2 17 0 263.74 244.87 10.89 o 3 17 0 247.53 285.88 9.30 o 4 17 0 2610.60 2560.61 35.17 o 5 17 0 2193.05 2149.03 30.40 o 6 17 0 733.10 729.91 17.12 o 7 17 0 789.00 793.39 19.49 o 8 17 0 47.50 35.91 11.13 o 9 17 0 17.98 22.73 22.33 o 10 17 0 304.84 323.90 17.39 o 11 17 0 115.27 137.06 16.40 o 0 18 0 1257.10 1234.17 44.29 o 1 18 0 2235.14 2383.43 52.72 o 2 18 0 418.86 440.27 13.98 o 3 18 0 526.70 561.47 18.84 o 4 18 0 200.05 191.91 13.13 o 5 18 0 21.31 44.90 17.15 o 6 18 0 1311.34 1261.09 22.87 o 7 18 0 911.24 922.51 22.62 o 9 18 0 1238.02 1261.65 33.89 o 10 18 0 68.80 78.83 13.22 o 11 18 0 687.47 757.91 25.75 o 1 19 0 1321.44 1404.38 34.69 o 2 19 0 11.62 21.41 8.28 o 3 19 0 2075.73 1974.71 28.44 o 4 19 0 28.62 15.37 6.88 o 5 19 0 4196.74 4179.61 61.82 o 6 19 0 1132.99 1078.60 20.70 o 7 19 0 744.80 764.39 19.53 o 8 19 0 3.44 4.50 10.70 o 9 19 0 0.12 17.41 11.39 o 10 19 0 90.91 99.91 14.20 o 11 19 0 201.69 193.28 23.04 o 0 20 0 1869.74 1857.14 61.40 o 1 20 0 1420.25 1383.06 34.56 o 2 20 0 2219.13 2255.93 42.38 o 3 20 0 270.00 305.27 10.84 o 4 20 0 1.84 24.15 8.26 o 5 20 0 684.21 746.46 24.08 o 6 20 0 9.57 17.46 7.48 o 7 20 0 249.10 249.32 12.49 o 8 20 0 976.90 997.30 30.16 o 9 20 0 1303.49 1240.07 68.74 o 10 20 0 477.58 514.50 21.66 o 1 21 0 196.69 216.14 14.50 o 2 21 0 1589.05 1583.11 27.41 o 3 21 0 65.62 39.33 11.82 o 4 21 0 4279.10 4240.73 62.91 o 5 21 0 812.11 781.14 17.09 o 6 21 0 2487.10 2568.59 40.76 o 7 21 0 246.16 253.87 18.51 o 8 21 0 455.86 450.37 20.01 o 9 21 0 33.54 54.28 13.32 o 10 21 0 24.53 28.84 13.13 o 0 22 0 5461.03 5287.17 153.22 o 1 22 0 954.92 969.79 27.82 o 2 22 0 2374.40 2286.83 36.87 o 3 22 0 308.27 297.01 11.22 o 4 22 0 70.88 108.83 42.76 o 5 22 0 53.23 65.46 11.89 o 6 22 0 278.76 317.07 11.84 o 7 22 0 566.07 622.83 18.27 o 8 22 0 1703.78 1653.17 42.01 o 9 22 0 127.99 101.21 16.76 o 10 22 0 648.23 589.03 35.31 o 1 23 0 32.46 57.74 12.27 o 2 23 0 9.82 27.26 8.51 o 3 23 0 2000.12 2041.11 33.85 o 4 23 0 785.33 721.17 21.26 o 5 23 0 1206.05 1181.03 22.72 o 6 23 0 1198.46 1187.20 29.46 o 7 23 0 289.31 321.20 14.21 o 8 23 0 213.84 246.05 17.44 o 9 23 0 49.24 34.30 14.01 o 0 24 0 934.57 879.95 38.14 o 1 24 0 1312.89 1318.69 34.72 o 2 24 0 0.16 1.97 10.04 o 3 24 0 11.59 29.76 12.22 o 4 24 0 515.92 534.21 15.40 o 5 24 0 0.04 15.47 9.55 o 6 24 0 0.63 17.11 9.33 o 7 24 0 863.77 847.77 22.98 o 8 24 0 13.31 29.24 13.73 o 9 24 0 408.97 419.37 22.03 o 1 25 0 34.64 47.53 12.37 o 2 25 0 127.88 124.58 13.79 o 3 25 0 473.57 461.67 24.45 o 4 25 0 1.48 -1.61 10.55 o 5 25 0 810.32 793.39 18.16 o 6 25 0 4.46 -0.86 15.53 o 7 25 0 251.56 259.75 16.60 o 8 25 0 93.78 83.09 15.56 o 0 26 0 75.87 51.64 17.79 o 1 26 0 395.22 405.79 29.38 o 2 26 0 313.93 292.36 17.12 o 3 26 0 203.95 225.75 32.88 o 4 26 0 16.96 20.10 16.09 o 5 26 0 41.72 55.14 9.59 o 6 26 0 0.38 -1.37 11.29 o 7 26 0 97.16 79.61 12.54 o 8 26 0 76.83 70.96 21.14 o 1 27 0 1.09 14.49 17.00 o 2 27 0 252.69 212.65 17.06 o 3 27 0 267.27 247.52 17.11 o 4 27 0 125.56 126.64 12.61 o 5 27 0 376.54 362.22 16.20 o 6 27 0 319.75 283.74 16.57 o 7 27 0 266.98 239.40 18.80 o 0 28 0 216.82 204.78 23.69 o 1 28 0 89.77 107.58 14.97 o 2 28 0 440.89 433.54 20.56 o 3 28 0 4.71 6.00 12.20 o 4 28 0 1.61 6.52 12.11 o 5 28 0 3.49 9.28 17.88 o 6 28 0 1.11 14.80 14.29 o 1 29 0 20.87 9.60 12.64 o 2 29 0 316.00 315.18 19.06 o 3 29 0 16.80 20.15 13.61 o 4 29 0 898.94 871.67 31.50 o 5 29 0 3.38 -7.80 19.27 o 6 29 0 841.80 897.41 42.91 o 0 30 0 787.91 744.42 38.74 o 1 30 0 283.26 310.74 19.87 o 2 30 0 236.54 256.66 19.27 o 3 30 0 74.79 114.64 17.47 o 4 30 0 2.56 37.16 15.29 o 1 31 0 35.97 85.73 16.89 o 2 31 0 162.79 180.13 19.23 o 3 31 0 774.30 830.91 29.89 o 0 32 0 49.87 45.51 23.65 o -13 0 1 3.72 39.38 17.14 o -11 0 1 120.83 112.15 17.17 o -9 0 1 3558.74 3548.79 102.38 o -7 0 1 11809.10 11834.83 315.34 o -5 0 1 12006.12 11801.82 313.56 o -3 0 1 583.71 663.13 17.48 o 3 0 1 22720.38 23710.18 489.03 o 7 0 1 3641.46 3761.08 106.69 o 9 0 1 4029.44 4152.71 117.75 o 11 0 1 2182.47 2229.81 69.20 o 13 0 1 1344.80 1303.58 46.69 o -14 1 1 146.35 131.41 12.22 o -13 1 1 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