#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010883.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_2010883_Fobs loop_ _publ_author_name 'Nie, Yong' 'Hu, Chun-Hua' 'Wu, Qiang-Jin' 'Lu, Shao-Fang' 'Jin, Ruo-Shui' 'Zheng, Pei-Ju' _publ_section_title ; 1,2:1,3-Bis(\m-p-toluato-O:O')-1-(triphenylphosphine-P)-1-ruthena-closo-undecaborane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 536 _journal_page_last 537 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.260 _cell_angle_beta 117.800 _cell_angle_gamma 89.640 _cell_length_a 11.3680 _cell_length_b 16.9220 _cell_length_c 11.0920 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file bk1512Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RuPMe1a P-1(#2) [(PPh3)(p-MeC6H4COO)2RuB10H8]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.50 _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 22027.30 26617.67 1334.84 o 2 0 0 8282.12 9403.08 472.23 o 3 0 0 3868.80 4250.87 213.44 o 4 0 0 8479.87 9359.62 472.06 o 5 0 0 1755.48 1851.89 94.36 o 6 0 0 1459.57 1718.25 88.18 o 7 0 0 695.68 759.88 41.77 o 8 0 0 98.16 103.57 9.84 o 9 0 0 55.41 65.31 7.10 o 10 0 0 8.39 13.54 3.85 o 11 0 0 82.06 80.94 8.49 o 12 0 0 24.72 30.63 4.26 o -12 1 0 230.61 209.64 18.18 o -11 1 0 93.26 90.59 8.70 o -10 1 0 214.82 210.06 17.28 o -9 1 0 541.60 559.52 32.19 o -8 1 0 313.18 325.56 22.43 o -7 1 0 763.98 898.46 48.11 o -6 1 0 78.02 69.74 7.21 o -5 1 0 2074.64 2017.08 102.46 o -4 1 0 9081.35 9654.75 486.58 o -3 1 0 14564.90 14716.43 738.58 o -2 1 0 1700.13 1731.92 87.21 o -1 1 0 6590.32 6770.55 339.57 o 1 1 0 1306.62 1514.02 76.12 o 2 1 0 12643.71 14498.18 732.48 o 3 1 0 46.97 45.00 4.74 o 4 1 0 822.84 846.42 44.24 o 5 1 0 1864.67 2069.50 105.34 o 6 1 0 23.49 17.14 3.71 o 7 1 0 432.70 524.85 30.98 o 8 1 0 1016.05 1072.30 57.67 o 9 1 0 534.49 516.53 30.86 o 10 1 0 279.87 262.13 19.75 o 11 1 0 58.85 60.71 6.51 o 12 1 0 187.16 166.22 16.69 o -12 2 0 0.37 -8.26 12.08 o -11 2 0 86.54 101.67 10.15 o -10 2 0 17.60 13.95 3.68 o -9 2 0 29.10 23.96 3.91 o -8 2 0 10.17 2.25 12.73 o -7 2 0 294.75 312.95 20.67 o -6 2 0 824.55 921.88 48.51 o -5 2 0 1109.23 1054.48 54.57 o -4 2 0 2033.18 1818.33 92.08 o -3 2 0 8634.12 7964.88 400.89 o -2 2 0 10579.93 9197.29 461.67 o -1 2 0 7996.14 8412.41 421.98 o 0 2 0 16771.87 18553.47 929.78 o 1 2 0 3292.20 3609.04 182.29 o 2 2 0 6203.31 7075.47 356.39 o 3 2 0 2202.09 2340.73 118.19 o 4 2 0 5173.88 5907.04 296.66 o 5 2 0 2440.44 2745.82 139.16 o 6 2 0 1.29 5.51 11.51 o 7 2 0 1511.86 1660.41 86.11 o 8 2 0 1009.92 1089.58 58.52 o 9 2 0 475.04 498.84 30.02 o 10 2 0 127.98 131.16 11.71 o 11 2 0 205.81 192.30 17.53 o 12 2 0 85.67 64.64 6.89 o -12 3 0 104.85 100.09 10.37 o -11 3 0 61.49 62.86 6.86 o -10 3 0 257.07 260.46 18.91 o -9 3 0 682.31 664.87 37.17 o -8 3 0 855.90 855.51 46.43 o -7 3 0 493.46 503.42 29.00 o -6 3 0 302.71 293.42 18.75 o -5 3 0 3203.75 3076.76 155.19 o -4 3 0 2968.34 2664.50 134.28 o -3 3 0 6734.53 5917.66 298.60 o -2 3 0 658.96 713.18 36.61 o -1 3 0 756.27 812.92 41.40 o 0 3 0 3862.62 3988.25 200.36 o 1 3 0 1212.23 1233.73 62.50 o 2 3 0 3870.46 4521.41 226.94 o 3 3 0 21.87 37.51 4.17 o 4 3 0 24.72 20.01 3.19 o 5 3 0 692.16 821.75 44.00 o 6 3 0 75.19 79.56 8.44 o 7 3 0 0.18 -1.06 14.12 o 8 3 0 229.81 248.17 21.31 o 9 3 0 154.19 151.91 15.95 o 10 3 0 33.63 31.97 4.43 o 11 3 0 3.73 2.89 13.06 o -12 4 0 7.35 5.59 6.70 o -11 4 0 0.77 -5.35 11.68 o -10 4 0 119.20 126.43 13.85 o -9 4 0 272.01 273.36 19.12 o -8 4 0 36.76 36.53 4.41 o -7 4 0 256.43 225.84 16.84 o -6 4 0 122.32 129.27 12.14 o -5 4 0 317.06 368.85 21.10 o -4 4 0 125.91 96.45 8.76 o -3 4 0 299.67 226.90 13.61 o -2 4 0 559.28 511.91 27.00 o -1 4 0 0.81 29.88 3.24 o 0 4 0 1820.90 1838.30 92.31 o 1 4 0 2610.47 2695.51 135.64 o 2 4 0 2604.70 2706.36 136.40 o 3 4 0 64.28 65.11 6.13 o 4 4 0 5906.17 7043.80 353.74 o 5 4 0 1724.20 1946.08 99.73 o 6 4 0 136.32 120.87 11.59 o 7 4 0 636.54 709.88 40.58 o 8 4 0 2074.47 2159.54 111.52 o 9 4 0 153.76 156.59 16.09 o 10 4 0 209.39 179.28 17.87 o 11 4 0 133.54 121.73 11.98 o -12 5 0 164.49 164.98 15.71 o -11 5 0 201.24 195.84 17.10 o -10 5 0 359.88 329.33 22.24 o -9 5 0 565.26 537.02 31.20 o -8 5 0 758.24 686.55 38.16 o -7 5 0 589.13 574.24 32.32 o -6 5 0 1171.73 1106.49 57.54 o -5 5 0 3683.42 3242.27 163.51 o -4 5 0 1741.90 1450.03 73.81 o -3 5 0 4409.46 3925.97 197.25 o -2 5 0 2026.52 1910.67 96.50 o -1 5 0 2547.55 2497.53 125.77 o 0 5 0 26.09 -0.61 7.03 o 1 5 0 2407.12 2486.56 125.34 o 2 5 0 432.15 330.25 19.19 o 3 5 0 918.17 797.92 42.12 o 4 5 0 1797.18 2186.17 111.42 o 5 5 0 1.49 0.09 12.45 o 6 5 0 70.70 86.55 9.35 o 7 5 0 202.25 202.61 20.02 o 8 5 0 4.54 6.20 15.95 o 9 5 0 9.69 13.33 4.28 o 10 5 0 1.73 11.28 13.63 o 11 5 0 5.66 6.11 13.51 o -12 6 0 185.26 187.17 16.81 o -11 6 0 99.51 98.87 10.11 o -10 6 0 284.55 289.54 20.33 o -9 6 0 495.19 482.59 28.44 o -8 6 0 165.35 173.40 15.96 o -7 6 0 0.18 -2.80 11.46 o -6 6 0 280.98 271.57 17.99 o -5 6 0 305.56 272.23 17.38 o -4 6 0 544.90 557.89 30.14 o -3 6 0 4045.54 4147.66 208.50 o -2 6 0 667.65 640.01 33.71 o -1 6 0 229.04 206.90 13.45 o 0 6 0 681.09 545.39 28.55 o 1 6 0 740.71 729.24 38.30 o 2 6 0 2439.76 2648.59 133.90 o 3 6 0 1062.10 1046.23 54.78 o 4 6 0 3468.25 4247.81 214.42 o 5 6 0 793.45 872.25 47.53 o 6 6 0 313.06 338.14 24.04 o 7 6 0 471.77 475.99 30.82 o 8 6 0 527.39 541.91 33.40 o 9 6 0 404.49 403.74 26.85 o 10 6 0 137.28 126.81 12.72 o 11 6 0 126.77 112.70 10.32 o -12 7 0 34.89 32.32 4.20 o -11 7 0 12.05 8.48 11.99 o -10 7 0 25.36 17.74 3.74 o -9 7 0 53.72 49.11 4.99 o -8 7 0 1129.56 1062.38 56.33 o -7 7 0 1407.68 1290.07 67.24 o -6 7 0 1712.82 1611.54 82.82 o -5 7 0 3147.92 3012.50 152.29 o -4 7 0 7122.60 6738.23 338.25 o -3 7 0 3739.12 3864.14 194.51 o -2 7 0 10181.70 11050.49 556.75 o -1 7 0 11640.01 11840.52 596.00 o 0 7 0 8844.15 9539.05 479.10 o 1 7 0 4209.68 4395.46 221.09 o 2 7 0 1416.68 1403.40 72.20 o 3 7 0 1632.51 1664.07 85.57 o 4 7 0 340.27 345.60 23.28 o 5 7 0 321.25 432.83 27.66 o 6 7 0 392.09 428.48 28.56 o 7 7 0 214.75 264.51 22.01 o 8 7 0 126.45 143.43 13.90 o 9 7 0 5.88 -0.94 14.18 o 10 7 0 12.74 -14.66 14.66 o 11 7 0 9.45 9.79 14.01 o -11 8 0 29.74 24.40 3.97 o -10 8 0 52.00 51.70 5.47 o -9 8 0 287.43 257.06 18.51 o -8 8 0 279.82 252.55 18.98 o -7 8 0 0.65 -9.35 12.03 o -6 8 0 1108.10 1063.86 55.99 o -5 8 0 1792.21 1678.88 86.09 o -4 8 0 1.23 -9.96 9.96 o -3 8 0 1.69 -7.48 9.07 o -2 8 0 2487.26 2710.21 137.07 o -1 8 0 2447.90 2659.72 134.55 o 0 8 0 284.88 -69.63 69.63 o 1 8 0 1935.96 2053.55 104.50 o 2 8 0 67.69 63.25 6.54 o 3 8 0 445.27 511.87 30.17 o 4 8 0 767.53 873.96 48.01 o 5 8 0 442.06 561.56 33.97 o 6 8 0 60.30 64.98 7.18 o 7 8 0 321.12 323.53 25.17 o 8 8 0 257.52 246.83 20.98 o 9 8 0 209.71 204.00 19.56 o 10 8 0 25.81 20.35 4.76 o -11 9 0 101.62 106.18 10.66 o -10 9 0 0.21 -11.67 11.67 o -9 9 0 9.92 -3.76 11.01 o -8 9 0 331.26 306.72 21.37 o -7 9 0 697.80 628.49 35.44 o -6 9 0 203.72 184.46 16.25 o -5 9 0 1003.81 972.74 51.50 o -4 9 0 1458.30 1398.76 72.19 o -3 9 0 3113.24 3059.69 154.75 o -2 9 0 1716.97 1756.30 89.76 o -1 9 0 3038.44 3064.72 154.94 o 0 9 0 713.32 636.46 33.50 o 1 9 0 270.99 216.74 16.88 o 2 9 0 478.76 503.04 29.39 o 3 9 0 2362.42 2430.56 124.38 o 4 9 0 2211.95 2475.84 127.03 o 5 9 0 566.30 675.60 39.75 o 6 9 0 629.48 647.81 38.95 o 7 9 0 596.38 566.89 35.84 o 8 9 0 179.10 178.63 15.20 o 9 9 0 73.70 80.87 8.23 o 10 9 0 16.14 18.39 4.77 o -11 10 0 27.75 31.12 4.18 o -10 10 0 24.19 29.53 4.06 o -9 10 0 870.34 880.06 47.90 o -8 10 0 530.72 537.61 31.45 o -7 10 0 837.17 833.47 45.46 o -6 10 0 397.62 416.77 25.78 o -5 10 0 1888.03 1907.65 97.94 o -4 10 0 572.54 569.50 32.39 o -3 10 0 5.87 -11.62 11.62 o -2 10 0 110.00 90.98 9.36 o -1 10 0 915.52 796.70 42.85 o 0 10 0 46.29 6.24 6.39 o 1 10 0 424.83 429.97 26.81 o 2 10 0 78.12 87.83 9.44 o 3 10 0 473.04 479.32 30.90 o 4 10 0 12.69 11.78 18.34 o 5 10 0 16.35 35.00 5.81 o 6 10 0 73.65 69.34 7.25 o 7 10 0 32.52 13.38 16.66 o 8 10 0 81.90 107.06 11.36 o 9 10 0 80.98 83.61 8.60 o 10 10 0 14.06 3.53 15.05 o -11 11 0 0.06 2.16 12.18 o -10 11 0 161.55 170.49 16.10 o -9 11 0 4.89 3.40 12.03 o -8 11 0 41.11 46.87 5.08 o -7 11 0 250.97 223.91 18.45 o -6 11 0 207.81 202.85 17.57 o -5 11 0 64.63 55.47 6.18 o -4 11 0 728.05 698.98 39.19 o -3 11 0 1249.74 1256.60 65.91 o -2 11 0 293.44 270.38 19.58 o -1 11 0 186.58 111.82 11.37 o 0 11 0 2043.23 2167.24 109.89 o 1 11 0 877.33 947.77 51.55 o 2 11 0 730.07 807.26 45.39 o 3 11 0 2228.54 2349.28 121.22 o 4 11 0 1816.12 1938.33 101.12 o 5 11 0 188.94 247.64 22.89 o 6 11 0 380.64 352.36 26.95 o 7 11 0 444.81 404.70 28.91 o 8 11 0 408.54 413.20 29.29 o 9 11 0 70.72 72.05 7.79 o -10 12 0 265.90 284.57 20.78 o -9 12 0 650.89 643.70 37.04 o -8 12 0 553.23 574.03 33.37 o -7 12 0 598.80 573.31 33.60 o -6 12 0 529.74 518.93 31.02 o -5 12 0 377.35 393.34 25.44 o -4 12 0 1152.06 1190.94 63.13 o -3 12 0 25.70 17.35 4.70 o -2 12 0 114.18 128.76 12.20 o -1 12 0 1716.26 1668.44 86.47 o 0 12 0 745.64 641.92 35.95 o 1 12 0 77.70 -19.38 19.38 o 2 12 0 438.72 453.32 30.40 o 3 12 0 682.70 705.90 42.37 o 4 12 0 24.22 -7.99 13.71 o 5 12 0 13.83 -17.87 17.87 o 6 12 0 17.09 22.05 5.34 o 7 12 0 9.00 13.88 16.77 o 8 12 0 15.65 11.90 18.35 o 9 12 0 25.20 18.26 5.41 o -10 13 0 45.60 45.32 5.05 o -9 13 0 5.53 -0.99 12.64 o -8 13 0 48.67 42.85 4.66 o -7 13 0 1.36 4.04 11.81 o -6 13 0 20.06 -0.93 9.80 o -5 13 0 71.07 52.73 5.75 o -4 13 0 33.71 39.89 5.07 o -3 13 0 1676.31 1703.15 88.66 o -2 13 0 270.20 268.38 21.27 o -1 13 0 150.39 98.15 9.89 o 0 13 0 592.79 580.13 33.02 o 1 13 0 241.49 196.82 17.32 o 2 13 0 161.23 147.79 15.06 o 3 13 0 243.11 242.74 24.45 o 4 13 0 480.70 494.40 33.40 o 5 13 0 108.91 111.52 11.33 o 6 13 0 162.51 180.47 15.80 o 7 13 0 163.99 197.47 21.24 o 8 13 0 295.40 291.76 25.39 o -9 14 0 141.82 129.78 12.37 o -8 14 0 342.19 376.33 25.21 o -7 14 0 353.84 365.78 24.25 o -6 14 0 664.76 645.45 37.34 o -5 14 0 345.74 364.76 25.03 o -4 14 0 382.74 414.10 27.37 o -3 14 0 166.78 164.55 14.55 o -2 14 0 88.03 103.59 10.56 o -1 14 0 1440.33 1351.30 71.73 o 0 14 0 110.46 107.20 10.73 o 1 14 0 45.72 -23.04 23.04 o 2 14 0 62.14 46.41 6.23 o 3 14 0 629.64 627.62 39.37 o 4 14 0 106.30 93.62 10.07 o 5 14 0 0.10 -2.58 17.26 o 6 14 0 0.79 4.82 17.92 o 7 14 0 26.70 18.87 5.92 o -9 15 0 41.44 32.96 4.66 o -8 15 0 16.13 24.47 4.48 o -7 15 0 2.87 3.69 7.79 o -6 15 0 128.03 157.80 16.93 o -5 15 0 5.39 -14.22 14.22 o -4 15 0 6.74 -0.12 14.86 o -3 15 0 116.80 90.44 9.19 o -2 15 0 9.36 -15.61 15.61 o -1 15 0 10.62 -16.29 16.29 o 0 15 0 13.12 -19.03 19.03 o 1 15 0 321.10 210.10 20.20 o 2 15 0 41.04 -0.52 19.82 o 3 15 0 35.60 18.84 5.86 o 4 15 0 410.27 384.31 29.28 o 5 15 0 184.85 208.46 23.09 o 6 15 0 58.92 65.48 7.15 o 7 15 0 170.85 162.12 16.66 o -8 16 0 125.52 120.93 12.33 o -7 16 0 60.52 54.48 6.07 o -6 16 0 56.10 60.41 6.72 o -5 16 0 468.66 500.86 31.32 o -4 16 0 136.66 128.82 12.86 o -3 16 0 292.53 285.79 22.19 o -2 16 0 372.53 352.87 24.97 o -1 16 0 191.24 170.86 14.18 o 0 16 0 494.82 600.65 34.09 o 1 16 0 413.15 474.10 32.44 o 2 16 0 559.08 631.28 39.84 o 3 16 0 984.47 1015.42 58.21 o 4 16 0 422.18 409.26 32.02 o 5 16 0 2.19 10.93 11.23 o 6 16 0 52.66 49.95 6.79 o -7 17 0 40.27 43.78 5.09 o -6 17 0 128.31 131.51 13.14 o -5 17 0 150.40 149.42 14.30 o -4 17 0 23.00 -2.17 15.62 o -3 17 0 147.83 168.11 18.53 o -2 17 0 131.18 120.33 13.07 o -1 17 0 297.67 256.88 21.65 o 0 17 0 98.29 86.37 7.20 o 1 17 0 2.01 -20.33 20.33 o 2 17 0 0.01 16.03 19.76 o 3 17 0 27.82 2.03 22.23 o 4 17 0 7.35 12.83 21.03 o 5 17 0 12.91 0.51 20.33 o -7 18 0 2.44 -14.02 14.97 o -6 18 0 15.43 16.53 4.85 o -5 18 0 87.99 89.17 9.46 o -4 18 0 311.04 336.85 25.89 o -3 18 0 25.61 1.85 15.88 o -2 18 0 124.67 110.41 10.35 o -1 18 0 258.27 231.10 21.88 o 0 18 0 506.13 555.91 33.30 o 1 18 0 361.03 396.54 31.65 o 2 18 0 200.48 201.89 19.48 o 3 18 0 260.11 270.40 28.51 o 4 18 0 112.56 22.18 22.99 o -5 19 0 100.59 110.56 11.41 o -4 19 0 68.76 86.71 9.06 o -3 19 0 53.97 58.42 6.33 o -2 19 0 256.36 231.71 23.32 o -1 19 0 60.50 60.97 6.80 o 0 19 0 20.52 12.18 5.73 o 1 19 0 0.93 -13.76 22.14 o 2 19 0 64.65 65.88 8.11 o 3 19 0 17.15 5.76 22.56 o -3 20 0 33.33 18.48 5.55 o -2 20 0 21.94 13.68 17.15 o -1 20 0 71.17 63.24 6.91 o 0 20 0 161.42 181.07 13.97 o -2 -20 1 25.88 25.31 6.53 o -1 -20 1 198.69 162.69 17.85 o 0 -20 1 248.40 256.87 20.56 o 1 -20 1 148.97 127.74 13.99 o 2 -20 1 55.24 45.02 5.82 o 3 -20 1 77.02 79.70 8.76 o -3 -19 1 11.95 -21.01 21.01 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