#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220285.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_2220285_Fobs loop_ _publ_author_name 'Lin, Chia-Her' 'Liang, Yao-Ren' 'Tong, Hung-Chun' 'Lo, Yih Hsing' 'Kuo, Ting Shen' _publ_section_title ; (Dithiobenzoato-\k^2^S,S')[hydridotris(pyrazol-1-yl-\kN^2^)borato](triphenylphosphine-\kP)ruthenium(II) ; _journal_coeditor_code NC2121 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1535 _journal_volume 64 _journal_year 2008 _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 96.591 _cell_angle_gamma 90.000 _cell_length_a 12.8915 _cell_length_b 18.3942 _cell_length_c 13.5174 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.8396 _[local]_cod_data_source_file nc2121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a8769_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.89 _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 26338.57 25937.55 324.87 o 4 0 0 716.63 747.44 39.33 o 6 0 0 50724.71 48968.41 645.67 o 8 0 0 493.09 496.43 91.99 o 10 0 0 2468.31 2658.94 290.80 o 12 0 0 8417.63 8449.93 513.37 o 1 1 0 8348.20 8874.72 92.05 o 2 1 0 16864.42 16577.13 162.89 o 3 1 0 4674.26 4995.65 113.34 o 4 1 0 2884.08 3078.27 70.76 o 5 1 0 2224.42 2140.60 55.33 o 6 1 0 568.99 752.92 40.23 o 7 1 0 2244.70 1914.29 83.03 o 8 1 0 14565.27 14768.25 268.50 o 9 1 0 1947.91 1957.34 171.24 o 10 1 0 255.04 158.42 99.36 o 11 1 0 3443.89 3446.59 152.79 o 12 1 0 186.87 -57.55 225.86 o 0 2 0 24925.61 25877.49 257.59 o 1 2 0 28617.14 27924.11 256.46 o 2 2 0 6323.47 6158.34 66.52 o 3 2 0 3144.12 3622.85 65.30 o 4 2 0 4345.87 4406.30 73.89 o 5 2 0 16657.24 17069.83 257.32 o 6 2 0 14140.56 14209.90 206.06 o 7 2 0 10183.75 9710.05 168.81 o 8 2 0 2.66 -8.81 60.65 o 9 2 0 532.37 480.23 86.34 o 10 2 0 2369.85 2198.87 124.19 o 11 2 0 257.57 264.49 91.15 o 12 2 0 3306.73 3421.80 206.08 o 13 2 0 2766.88 2718.66 374.88 o 1 3 0 5003.63 5554.39 67.96 o 2 3 0 9732.08 10060.05 116.24 o 3 3 0 3016.67 2932.37 81.32 o 4 3 0 345.16 417.96 25.25 o 5 3 0 15679.20 15682.65 196.41 o 6 3 0 1145.17 1267.15 73.37 o 7 3 0 7809.84 7165.57 159.84 o 8 3 0 34.20 43.15 59.07 o 9 3 0 3302.34 3277.38 124.69 o 10 3 0 1355.28 1219.16 98.42 o 11 3 0 234.29 178.75 114.74 o 12 3 0 74.76 134.02 153.64 o 13 3 0 3651.66 3645.37 235.20 o 0 4 0 8788.46 8736.68 116.34 o 1 4 0 3852.18 4221.01 64.42 o 2 4 0 16928.25 17768.61 228.19 o 3 4 0 1334.30 1572.61 65.31 o 4 4 0 25.91 28.31 23.61 o 5 4 0 9835.69 10187.16 144.42 o 6 4 0 1010.89 981.63 50.74 o 7 4 0 4601.15 4511.22 119.49 o 8 4 0 0.22 40.74 57.07 o 9 4 0 4766.26 5034.66 150.16 o 10 4 0 0.13 64.15 82.88 o 11 4 0 869.11 950.51 115.80 o 12 4 0 1475.31 1289.10 150.44 o 13 4 0 2089.35 2066.08 238.56 o 14 4 0 204.49 345.62 155.85 o 1 5 0 27699.75 28941.34 247.36 o 2 5 0 17134.78 16819.30 184.09 o 3 5 0 3672.51 3402.85 74.98 o 4 5 0 13836.37 14174.78 187.43 o 5 5 0 179.00 316.61 29.52 o 6 5 0 1826.67 1817.32 66.02 o 7 5 0 4589.19 4304.10 116.31 o 8 5 0 5333.18 5216.18 138.99 o 9 5 0 4066.01 4099.84 143.43 o 10 5 0 1024.16 1175.88 110.89 o 11 5 0 3.61 -49.77 109.90 o 12 5 0 16.89 126.99 99.86 o 13 5 0 3498.01 3662.66 382.15 o 14 5 0 1855.01 2108.24 198.22 o 0 6 0 20655.68 20968.08 384.43 o 1 6 0 6281.11 6185.64 87.61 o 2 6 0 343.54 465.25 34.33 o 3 6 0 1585.88 1640.82 69.54 o 4 6 0 896.22 830.50 54.80 o 5 6 0 7723.99 7850.75 152.44 o 6 6 0 1241.13 1007.91 63.23 o 7 6 0 1090.46 983.18 82.38 o 8 6 0 43.94 91.18 62.25 o 9 6 0 194.93 152.74 81.29 o 10 6 0 2418.96 2525.44 164.24 o 11 6 0 88.48 86.88 88.43 o 12 6 0 2469.62 2332.82 183.66 o 13 6 0 588.83 564.66 124.46 o 14 6 0 5.91 89.30 128.91 o 1 7 0 499.87 477.21 36.17 o 2 7 0 12391.73 11716.21 142.26 o 3 7 0 67.17 60.51 28.19 o 4 7 0 8814.51 8649.44 127.92 o 5 7 0 220.87 235.37 43.21 o 6 7 0 704.08 634.44 40.47 o 7 7 0 31.46 -8.36 44.52 o 8 7 0 5568.89 5273.50 126.02 o 9 7 0 24.54 21.10 75.87 o 10 7 0 2639.05 2418.20 152.10 o 11 7 0 357.30 369.62 103.87 o 12 7 0 2698.70 2460.65 172.10 o 13 7 0 404.93 273.00 135.50 o 14 7 0 2266.20 2233.55 210.61 o 0 8 0 10941.70 11043.35 187.72 o 1 8 0 3240.39 3450.86 69.78 o 2 8 0 7537.58 7196.67 113.14 o 3 8 0 3291.61 3350.93 62.54 o 4 8 0 6644.39 6538.42 116.51 o 5 8 0 2222.27 2185.06 72.34 o 6 8 0 3072.54 2839.46 73.31 o 7 8 0 540.32 626.67 43.02 o 8 8 0 5512.42 5498.76 155.83 o 9 8 0 1042.29 789.68 116.34 o 10 8 0 4305.02 4005.65 182.05 o 11 8 0 2690.13 2505.20 156.46 o 12 8 0 1369.70 1428.50 143.77 o 13 8 0 1091.75 969.85 138.95 o 14 8 0 209.69 226.02 118.55 o 1 9 0 4.68 23.80 40.44 o 2 9 0 4163.49 3821.37 84.07 o 3 9 0 21869.61 21850.64 235.41 o 4 9 0 11157.32 11280.18 163.47 o 5 9 0 4.76 -45.38 45.38 o 6 9 0 343.42 310.36 45.42 o 7 9 0 484.33 463.68 55.50 o 8 9 0 1273.35 1536.39 99.81 o 9 9 0 8639.94 8779.49 298.10 o 10 9 0 47.31 99.61 84.59 o 11 9 0 147.84 100.47 93.50 o 12 9 0 224.58 18.98 104.84 o 13 9 0 453.56 675.02 135.67 o 0 10 0 43.26 80.40 62.03 o 1 10 0 20054.96 19407.37 207.51 o 2 10 0 1332.82 1491.81 56.40 o 3 10 0 9.69 -18.73 39.59 o 4 10 0 911.74 937.51 65.11 o 5 10 0 31084.24 31098.04 345.21 o 6 10 0 425.49 397.15 65.71 o 7 10 0 4620.07 4493.30 125.37 o 8 10 0 504.27 540.62 50.02 o 9 10 0 1.49 -60.17 75.35 o 10 10 0 104.97 95.62 92.42 o 11 10 0 7375.42 7688.33 266.06 o 12 10 0 156.22 301.58 111.39 o 13 10 0 801.61 689.26 135.29 o 1 11 0 17.06 -46.65 47.34 o 2 11 0 19.02 -44.58 44.58 o 3 11 0 29945.42 29410.46 350.36 o 4 11 0 255.59 316.23 60.88 o 5 11 0 46.51 31.93 60.87 o 6 11 0 19.27 -2.84 60.95 o 7 11 0 75.54 80.70 59.92 o 8 11 0 169.57 108.57 44.90 o 9 11 0 2773.77 3083.94 140.86 o 10 11 0 1014.58 817.95 119.61 o 11 11 0 1.65 -87.17 87.17 o 12 11 0 8.04 -66.33 102.34 o 13 11 0 148.03 389.66 126.61 o 0 12 0 3839.09 4006.63 141.32 o 1 12 0 2515.01 2544.02 82.77 o 2 12 0 11081.75 11314.95 183.17 o 3 12 0 201.00 178.59 89.26 o 4 12 0 8085.27 8077.67 158.20 o 5 12 0 6920.61 7035.42 239.06 o 6 12 0 4921.11 4968.94 141.28 o 7 12 0 711.98 816.67 78.52 o 8 12 0 5839.62 5991.98 152.96 o 9 12 0 1.80 66.74 72.89 o 10 12 0 3384.49 3438.26 186.31 o 11 12 0 2893.01 2838.50 213.25 o 12 12 0 420.24 497.05 140.29 o 1 13 0 333.01 399.56 62.59 o 2 13 0 3383.49 3314.58 101.30 o 3 13 0 25.02 56.72 59.09 o 4 13 0 4144.10 4269.63 100.92 o 5 13 0 24.95 -16.34 71.34 o 6 13 0 805.51 779.55 100.39 o 7 13 0 13.46 -57.92 57.92 o 8 13 0 786.98 1038.13 79.61 o 9 13 0 189.11 262.13 56.03 o 10 13 0 2788.10 2571.90 168.16 o 11 13 0 922.19 817.87 133.30 o 12 13 0 1996.56 2113.67 313.50 o 0 14 0 161.63 167.69 105.80 o 1 14 0 2121.43 2227.43 97.09 o 2 14 0 2308.64 2298.85 102.57 o 3 14 0 1284.23 1300.82 85.68 o 4 14 0 9016.44 9260.48 166.30 o 5 14 0 99.22 -50.47 75.59 o 6 14 0 2340.81 2317.81 108.46 o 7 14 0 4.10 -60.66 60.66 o 8 14 0 458.22 439.34 107.49 o 9 14 0 808.53 757.26 102.43 o 10 14 0 4101.86 4601.69 224.28 o 11 14 0 159.43 183.61 132.62 o 1 15 0 365.22 405.76 85.29 o 2 15 0 2169.12 2074.77 110.41 o 3 15 0 4206.49 4424.48 142.41 o 4 15 0 1264.34 1463.54 80.88 o 5 15 0 371.71 351.00 78.91 o 6 15 0 355.89 336.15 97.49 o 7 15 0 194.08 164.08 86.86 o 8 15 0 891.31 1071.55 94.62 o 9 15 0 1279.53 1348.86 130.86 o 10 15 0 108.97 78.50 95.59 o 11 15 0 279.06 221.07 122.81 o 0 16 0 2140.89 2121.67 175.53 o 1 16 0 319.91 521.25 94.32 o 2 16 0 751.81 695.40 90.44 o 3 16 0 441.55 421.86 113.36 o 4 16 0 35.96 -20.42 85.34 o 5 16 0 423.38 335.55 127.92 o 6 16 0 411.07 399.40 91.66 o 7 16 0 132.03 130.08 78.81 o 8 16 0 78.87 -74.05 75.75 o 9 16 0 50.55 66.87 94.96 o 10 16 0 471.61 595.38 112.39 o 1 17 0 337.29 457.63 87.16 o 2 17 0 204.11 311.44 84.03 o 3 17 0 4177.06 4706.84 173.28 o 4 17 0 173.11 99.84 127.46 o 5 17 0 8.50 -132.16 132.16 o 6 17 0 0.44 31.84 92.12 o 7 17 0 1597.83 1469.96 115.52 o 8 17 0 32.61 101.85 142.07 o 9 17 0 1027.22 1088.49 131.66 o 0 18 0 65.60 18.13 140.34 o 1 18 0 2560.63 2468.45 142.99 o 2 18 0 314.74 295.21 89.38 o 3 18 0 115.68 127.54 85.85 o 4 18 0 495.08 244.00 114.91 o 5 18 0 1954.91 2458.95 175.28 o 6 18 0 145.07 77.76 97.00 o 7 18 0 1815.57 2067.07 156.46 o 8 18 0 231.46 359.39 114.33 o 1 19 0 333.05 290.96 97.15 o 2 19 0 1663.08 1849.12 130.26 o 3 19 0 1119.91 1386.78 139.78 o 4 19 0 436.99 284.97 105.49 o 5 19 0 415.78 446.38 112.25 o 6 19 0 462.23 746.99 118.19 o 7 19 0 1868.72 2015.30 156.68 o 0 20 0 7222.68 7580.66 381.63 o 1 20 0 744.41 780.71 152.03 o 2 20 0 65.75 197.71 94.63 o 3 20 0 38.67 144.21 77.40 o 4 20 0 67.32 30.38 119.18 o 5 20 0 438.71 540.02 128.15 o 6 20 0 5379.90 5494.49 231.02 o 1 21 0 1718.45 1838.03 176.19 o 2 21 0 3127.29 3718.59 191.36 o 3 21 0 29.60 219.43 171.20 o 4 21 0 1197.27 1252.57 185.31 o -11 0 1 222.06 329.87 175.30 o -9 0 1 1063.11 1010.85 98.77 o -7 0 1 29390.37 28834.37 483.03 o -5 0 1 159.99 328.26 51.54 o -3 0 1 3066.53 3323.61 116.84 o 1 0 1 20684.75 21553.28 258.71 o 3 0 1 4.81 -3.49 19.01 o 5 0 1 13484.89 13496.87 237.77 o 7 0 1 17719.96 17406.62 311.16 o 9 0 1 6675.58 6968.99 408.39 o 11 0 1 1632.18 1192.23 262.83 o -12 1 1 2475.27 2511.00 187.55 o -11 1 1 3472.58 3877.66 152.89 o -10 1 1 7086.51 7143.74 191.89 o -9 1 1 6925.78 6284.35 166.70 o -8 1 1 13228.74 13423.74 229.37 o -7 1 1 3979.34 4205.73 95.87 o -6 1 1 1644.89 1744.88 49.24 o -5 1 1 27566.04 27154.10 286.14 o -4 1 1 3824.88 3708.98 64.64 o -3 1 1 5698.81 6202.96 103.39 o -2 1 1 3293.35 3174.35 36.14 o -1 1 1 49.98 37.54 5.52 o 0 1 1 4532.96 4376.44 61.09 o 1 1 1 39282.64 39906.16 389.05 o 2 1 1 98.64 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