#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219921.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_2219921_Fobs loop_ _publ_author_name 'Tong, Hung-Chun' 'Chen Hsu, Chih-Yung' 'Liang, Yao-Ren' 'Lo, Yih Hsing' 'Lin, Chia-Her' _publ_section_title ; (O,O'-Diethyl dithiophosphato-\k^2^S,S')(hydridotripyrazol-1-ylborato-\k^3^N^2^,N^2'^,N^2''^)(triphenylphosphine-\kP)ruthenium(II) ; _journal_coeditor_code LH2697 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1372 _journal_page_last m1373 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.676 _cell_angle_gamma 90.000 _cell_length_a 12.4408 _cell_length_b 13.7386 _cell_length_c 20.3775 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8288 _[local]_cod_data_source_file lh2697Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/c R = 0.05' _shelx_refln_list_code 4 _shelx_F_calc_maximum 278.64 _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+1/2' '-x, -y, -z' 'x, -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 6593.76 6518.20 890.65 o 3 0 0 27549.59 26768.67 1900.86 o 4 0 0 5112.03 5394.80 107.84 o 5 0 0 29.12 82.63 6.23 o 6 0 0 22380.63 21692.56 438.25 o 7 0 0 3111.45 2999.08 113.54 o 8 0 0 16320.06 17726.64 565.53 o 9 0 0 124.69 121.21 21.88 o 10 0 0 47.02 84.17 27.31 o 11 0 0 4430.12 4881.41 190.97 o 12 0 0 376.57 293.85 34.04 o 13 0 0 1093.29 1184.74 70.33 o 14 0 0 2128.80 1949.76 115.59 o 2 1 0 14915.40 14665.82 397.85 o 3 1 0 11045.31 11061.76 166.00 o 4 1 0 117.70 61.07 2.38 o 5 1 0 1221.03 1252.55 22.61 o 6 1 0 1867.90 2081.60 31.85 o 7 1 0 12832.77 12508.27 406.70 o 8 1 0 216.72 285.00 18.93 o 9 1 0 699.62 639.07 47.79 o 10 1 0 1226.55 1232.58 54.43 o 11 1 0 2269.85 2201.48 66.67 o 12 1 0 903.73 850.46 53.87 o 13 1 0 2.33 -8.95 18.45 o 14 1 0 22.28 16.53 26.51 o 1 2 0 198.29 187.29 27.90 o 2 2 0 11202.58 11652.68 168.59 o 3 2 0 450.74 531.26 17.76 o 4 2 0 631.88 728.26 16.92 o 5 2 0 457.71 508.68 16.09 o 6 2 0 6465.94 5581.63 95.32 o 7 2 0 9325.89 9085.50 298.59 o 8 2 0 5786.77 5824.59 232.69 o 9 2 0 0.75 7.13 7.84 o 10 2 0 1279.83 1388.25 140.56 o 11 2 0 2395.30 2677.30 79.79 o 12 2 0 195.95 168.93 29.37 o 13 2 0 373.87 440.67 41.01 o 14 2 0 2121.96 2012.42 264.48 o 1 3 0 40818.55 38349.90 484.82 o 2 3 0 2612.53 2621.38 50.69 o 3 3 0 1010.54 943.22 22.73 o 4 3 0 17166.22 16918.47 247.07 o 5 3 0 7749.82 7385.46 107.03 o 6 3 0 3278.38 3096.85 47.16 o 7 3 0 18889.23 17387.14 327.15 o 8 3 0 273.75 302.87 30.30 o 9 3 0 5207.26 5504.69 142.93 o 10 3 0 2240.04 2462.93 73.37 o 11 3 0 1411.82 1399.42 50.93 o 12 3 0 3661.94 3869.49 119.44 o 13 3 0 638.11 614.29 80.90 o 14 3 0 602.28 570.74 35.96 o 0 4 0 3961.28 4019.62 67.42 o 1 4 0 18981.24 20081.63 246.85 o 2 4 0 386.69 531.99 10.42 o 3 4 0 3.63 9.56 3.10 o 4 4 0 556.92 509.49 12.31 o 5 4 0 1438.04 1491.88 47.86 o 6 4 0 3.73 42.27 5.22 o 7 4 0 1053.25 1202.47 52.18 o 8 4 0 493.55 550.37 32.03 o 9 4 0 519.97 513.73 39.23 o 10 4 0 27.95 2.58 14.63 o 11 4 0 0.83 24.40 17.46 o 12 4 0 309.06 302.87 30.25 o 13 4 0 424.01 562.15 35.30 o 14 4 0 14.32 16.82 22.08 o 1 5 0 18093.89 17589.81 405.81 o 2 5 0 1540.26 1884.94 33.50 o 3 5 0 305.89 186.35 13.54 o 4 5 0 2452.27 2695.97 65.28 o 5 5 0 17910.44 18036.76 333.32 o 6 5 0 2489.50 2830.31 83.66 o 7 5 0 17865.06 16650.76 1542.19 o 8 5 0 1045.15 853.91 45.38 o 9 5 0 3685.72 3631.06 224.08 o 10 5 0 3373.22 3699.22 102.97 o 11 5 0 22.82 33.96 14.10 o 12 5 0 820.58 933.25 42.20 o 13 5 0 391.67 324.11 27.01 o 0 6 0 15668.27 14486.77 208.32 o 1 6 0 1694.17 1564.82 29.02 o 2 6 0 3972.56 3958.57 50.97 o 3 6 0 8991.61 8549.17 284.64 o 4 6 0 999.53 968.09 49.08 o 5 6 0 12378.94 12178.73 318.71 o 6 6 0 1109.25 907.71 42.35 o 7 6 0 2526.81 2468.22 102.58 o 8 6 0 3816.12 3729.48 257.36 o 9 6 0 2061.89 2223.94 204.19 o 10 6 0 407.40 399.76 35.91 o 11 6 0 2117.72 2037.09 99.88 o 12 6 0 912.87 956.61 38.25 o 13 6 0 2409.78 2172.44 135.33 o 1 7 0 13775.10 13771.02 297.43 o 2 7 0 4107.89 3701.05 112.82 o 3 7 0 1433.89 1406.91 38.67 o 4 7 0 5355.83 5512.80 270.15 o 5 7 0 2335.61 2457.36 63.83 o 6 7 0 736.38 663.48 33.25 o 7 7 0 4069.32 3993.10 174.31 o 8 7 0 523.45 513.09 36.46 o 9 7 0 2346.63 2492.02 74.17 o 10 7 0 13.90 -2.83 17.22 o 11 7 0 938.12 960.09 39.14 o 12 7 0 99.21 51.25 37.88 o 13 7 0 0.03 8.88 28.90 o 0 8 0 32870.38 31606.74 565.01 o 1 8 0 552.26 613.89 11.00 o 2 8 0 22703.13 22035.80 264.15 o 3 8 0 2912.85 2944.85 47.79 o 4 8 0 412.39 347.47 74.61 o 5 8 0 882.91 788.58 120.17 o 6 8 0 5768.12 4476.43 882.89 o 7 8 0 421.45 296.96 104.97 o 8 8 0 2730.95 2894.57 178.96 o 9 8 0 231.10 343.87 21.72 o 10 8 0 1097.66 1157.34 63.97 o 11 8 0 4079.16 4348.61 197.33 o 12 8 0 96.01 22.35 26.75 o 1 9 0 6787.15 6859.52 96.85 o 2 9 0 8117.84 7844.93 143.24 o 3 9 0 164.14 216.36 8.31 o 4 9 0 2337.33 2447.53 41.61 o 5 9 0 866.82 959.31 30.70 o 6 9 0 548.97 558.86 34.21 o 7 9 0 845.09 993.60 29.16 o 8 9 0 778.24 735.27 31.63 o 9 9 0 1057.76 1357.95 67.62 o 10 9 0 1836.54 1788.15 95.58 o 11 9 0 375.19 340.42 42.55 o 12 9 0 1275.23 1295.94 89.59 o 0 10 0 6333.20 6563.45 157.80 o 1 10 0 2796.58 2698.15 41.93 o 2 10 0 7356.51 7581.56 108.92 o 3 10 0 15.79 26.04 7.70 o 4 10 0 207.23 211.26 19.98 o 5 10 0 332.03 376.50 26.74 o 6 10 0 1798.89 1811.65 56.58 o 7 10 0 444.44 466.58 24.28 o 8 10 0 158.88 181.25 33.76 o 9 10 0 186.26 191.07 32.64 o 10 10 0 96.46 107.64 37.03 o 11 10 0 397.32 594.71 53.78 o 1 11 0 7320.47 7380.21 112.04 o 2 11 0 4910.34 4586.08 93.22 o 3 11 0 71.47 87.78 15.86 o 4 11 0 1913.54 2038.60 107.53 o 5 11 0 432.19 425.50 30.84 o 6 11 0 2063.65 2029.67 143.60 o 7 11 0 5213.84 5355.36 151.82 o 8 11 0 0.19 -17.96 26.93 o 9 11 0 4086.22 4397.34 238.48 o 10 11 0 3280.93 3429.29 196.58 o 11 11 0 28.44 -29.09 26.84 o 0 12 0 11.35 21.40 10.78 o 1 12 0 455.29 520.56 49.57 o 2 12 0 240.65 257.83 36.17 o 3 12 0 1598.57 1376.97 43.49 o 4 12 0 226.85 237.38 13.37 o 5 12 0 1213.97 1246.53 65.51 o 6 12 0 480.45 463.01 27.92 o 7 12 0 77.48 100.71 20.60 o 8 12 0 665.14 613.02 39.65 o 9 12 0 614.47 568.21 35.39 o 1 13 0 9.69 21.39 11.42 o 2 13 0 458.46 380.55 24.04 o 3 13 0 171.16 254.09 12.74 o 4 13 0 1064.35 1223.12 46.30 o 5 13 0 1712.57 1876.36 65.69 o 6 13 0 1755.24 1812.87 48.33 o 7 13 0 2066.35 2293.23 82.78 o 8 13 0 179.03 236.05 25.43 o 9 13 0 506.76 552.06 52.56 o 0 14 0 88.60 115.40 13.27 o 1 14 0 220.39 209.76 13.15 o 2 14 0 796.40 938.66 35.62 o 3 14 0 3257.35 3074.83 86.62 o 4 14 0 164.76 206.69 20.48 o 5 14 0 7239.40 7808.72 274.11 o 6 14 0 1292.81 1404.26 62.32 o 7 14 0 343.47 376.47 47.32 o 1 15 0 59.61 67.19 28.15 o 2 15 0 981.23 951.45 48.94 o 3 15 0 221.02 261.40 18.46 o 4 15 0 448.10 436.11 31.71 o 5 15 0 607.86 518.27 32.47 o 6 15 0 312.61 280.81 35.87 o 0 16 0 1553.28 1792.08 105.21 o 1 16 0 868.10 780.15 97.36 o 2 16 0 910.84 937.35 54.06 o 3 16 0 1508.40 1191.38 61.30 o -14 1 1 268.43 172.94 53.26 o -13 1 1 971.36 856.05 40.86 o -12 1 1 886.67 858.46 44.19 o -11 1 1 17.67 16.05 13.42 o -10 1 1 5170.76 5073.35 197.80 o -9 1 1 6613.80 6797.05 170.88 o -8 1 1 337.40 251.29 37.43 o -7 1 1 4436.13 4278.29 63.84 o -6 1 1 179.82 521.04 22.52 o -5 1 1 1613.71 1504.40 23.00 o -4 1 1 2692.08 2509.36 42.63 o -3 1 1 8175.70 8700.66 118.40 o -2 1 1 1040.11 897.31 31.15 o 2 1 1 4.31 8.02 1.81 o 3 1 1 18986.21 20289.80 267.89 o 4 1 1 7563.58 7006.39 89.42 o 5 1 1 4267.60 4373.97 81.40 o 6 1 1 6250.01 5710.50 87.81 o 7 1 1 13250.72 12696.41 389.51 o 8 1 1 2108.88 2159.27 113.21 o 9 1 1 1708.56 1862.32 56.85 o 10 1 1 1893.90 1736.67 62.75 o 11 1 1 25.69 -7.41 13.54 o 12 1 1 1806.34 1968.78 96.38 o 13 1 1 2152.25 2238.94 73.98 o 14 1 1 659.80 557.24 47.74 o -14 2 1 780.43 639.25 41.65 o -13 2 1 1872.10 1887.98 77.90 o -12 2 1 1552.88 1496.15 88.52 o -11 2 1 1370.38 1350.29 50.15 o -10 2 1 1272.01 1395.13 53.26 o -9 2 1 1525.53 1553.77 95.21 o -8 2 1 8428.35 8393.34 220.11 o -7 2 1 3.02 21.60 10.59 o -6 2 1 7046.12 6799.17 110.91 o -5 2 1 3818.74 4245.32 74.11 o -4 2 1 4196.34 4013.81 68.53 o -3 2 1 4783.53 5337.80 85.27 o -2 2 1 6967.56 6358.50 84.04 o -1 2 1 1805.27 2038.91 114.56 o 1 2 1 517.74 507.72 28.43 o 2 2 1 31123.91 32074.34 437.07 o 3 2 1 1187.67 1512.88 27.10 o 4 2 1 4511.50 5022.14 67.32 o 5 2 1 19.78 32.99 3.18 o 6 2 1 20294.64 21021.52 287.87 o 7 2 1 365.48 286.58 25.04 o 8 2 1 16497.64 16660.33 532.54 o 9 2 1 976.41 823.89 75.95 o 10 2 1 444.63 424.52 44.10 o 11 2 1 297.27 375.69 22.96 o 12 2 1 531.29 544.33 32.93 o 13 2 1 2584.51 2657.66 108.05 o 14 2 1 812.88 644.49 36.35 o -14 3 1 208.33 165.37 24.20 o -13 3 1 122.03 115.01 19.14 o -12 3 1 17.11 40.90 36.57 o -11 3 1 1129.58 1057.14 39.05 o -10 3 1 775.28 800.35 33.88 o -9 3 1 101.77 123.36 37.74 o -8 3 1 2.64 3.74 6.78 o -7 3 1 94.27 79.30 11.73 o -6 3 1 7559.28 8013.94 166.98 o -5 3 1 100.57 161.96 7.54 o -4 3 1 2523.90 2589.30 55.93 o -3 3 1 483.52 450.66 8.68 o -2 3 1 41.93 121.49 16.38 o -1 3 1 378.14 434.34 16.13 o 0 3 1 9555.22 9906.23 111.79 o 1 3 1 19399.60 20452.16 411.18 o 2 3 1 11131.45 12114.78 170.57 o 3 3 1 3658.44 4059.62 56.55 o 4 3 1 30.07 47.79 6.64 o 5 3 1 1396.26 1494.88 31.30 o 6 3 1 32.03 48.47 3.70 o 7 3 1 2005.59 1885.23 90.52 o 8 3 1 3514.45 3512.63 160.60 o 9 3 1 2463.56 2471.30 70.83 o 10 3 1 123.99 241.19 28.52 o 11 3 1 1659.40 1611.95 56.91 o 12 3 1 78.91 91.62 23.01 o 13 3 1 1379.82 1338.93 57.10 o 14 3 1 368.74 360.44 37.08 o -14 4 1 870.65 772.87 48.16 o -13 4 1 1409.36 1332.58 58.51 o -12 4 1 238.44 242.42 25.39 o -11 4 1 2756.70 2843.47 87.41 o -10 4 1 197.20 209.66 29.13 o -9 4 1 3027.22 2941.35 188.30 o -8 4 1 8449.80 8241.65 412.60 o -7 4 1 8030.85 7381.64 199.69 o -6 4 1 11968.10 11317.62 256.71 o -5 4 1 22522.88 21915.53 436.83 o -4 4 1 4671.56 4321.03 64.11 o -3 4 1 17506.96 17405.42 220.31 o -2 4 1 648.30 675.11 19.43 o -1 4 1 862.15 1014.62 18.97 o 0 4 1 19098.63 17668.88 201.34 o 1 4 1 3693.17 3531.30 70.71 o 2 4 1 12640.31 12076.94 185.45 o 3 4 1 1026.46 1018.10 19.45 o 4 4 1 1013.51 801.17 37.75 o 5 4 1 8812.64 8310.19 442.93 o 6 4 1 29980.28 29948.07 512.53 o 7 4 1 1396.41 1281.54 32.11 o 8 4 1 21393.25 20995.38 696.62 o 9 4 1 31.30 27.93 7.11 o 10 4 1 1023.28 1070.28 40.24 o 11 4 1 4138.36 4124.59 153.80 o 12 4 1 134.25 180.10 28.80 o 13 4 1 2487.56 2569.61 109.11 o 14 4 1 3221.71 2973.47 333.03 o -14 5 1 391.33 333.22 47.60 o -13 5 1 802.97 838.20 41.76 o -12 5 1 1112.81 1096.69 49.01 o -11 5 1 850.43 756.98 34.21 o -10 5 1 434.06 463.78 22.82 o -9 5 1 338.82 402.18 20.32 o -8 5 1 65.20 46.23 6.31 o -7 5 1 1568.76 1534.04 35.60 o -6 5 1 4162.69 3770.86 109.19 o -5 5 1 212.80 198.18 9.89 o -4 5 1 7191.63 6887.81 121.94 o -3 5 1 0.15 12.64 3.60 o -2 5 1 3064.62 3038.18 58.12 o -1 5 1 7343.81 7524.40 132.40 o 0 5 1 172.76 137.79 4.99 o 1 5 1 1306.30 1029.98 22.89 o 2 5 1 231.16 269.52 9.17 o 3 5 1 1443.57 1506.36 45.66 o 4 5 1 13092.64 13292.90 585.25 o 5 5 1 682.82 565.34 49.73 o 6 5 1 4854.72 4557.55 118.04 o 7 5 1 4155.99 3964.46 121.04 o 8 5 1 17.53 12.53 6.66 o 9 5 1 730.79 757.03 255.41 o 10 5 1 567.96 736.88 31.80 o 11 5 1 0.73 20.25 15.95 o 12 5 1 3039.79 2841.15 104.22 o 13 5 1 706.36 619.92 37.40 o -13 6 1 9.06 43.39 37.78 o -12 6 1 727.14 675.95 32.93 o -11 6 1 1235.30 1136.98 47.39 o -10 6 1 4127.49 4425.80 274.40 o -9 6 1 311.59 290.40 44.75 o -8 6 1 1502.67 1227.10 167.09 o -7 6 1 192.09 215.39 18.82 o -6 6 1 9928.40 9865.16 297.89 o -5 6 1 3215.22 3278.53 100.00 o -4 6 1 1059.84 1066.70 26.93 o -3 6 1 2580.88 2314.72 48.28 o -2 6 1 596.80 481.86 20.08 o -1 6 1 7343.33 7393.30 198.29 o 0 6 1 9454.11 8750.13 167.21 o 1 6 1 3258.04 3396.20 73.86 o 2 6 1 2975.72 2659.85 71.96 o 3 6 1 1484.05 1742.68 65.56 o 4 6 1 1288.39 1325.19 60.53 o 5 6 1 288.13 288.59 33.14 o 6 6 1 11815.03 11891.46 241.15 o 7 6 1 63.16 68.60 16.69 o 8 6 1 4668.65 4397.94 146.42 o 9 6 1 1344.63 1413.20 65.14 o 10 6 1 1059.29 950.86 58.55 o 11 6 1 536.83 526.00 29.13 o -13 7 1 1129.17 953.18 61.44 o -12 7 1 5012.61 4939.30 270.93 o -11 7 1 8.35 16.43 16.59 o -10 7 1 715.52 826.39 65.33 o -9 7 1 35.33 81.27 17.27 o -8 7 1 297.07 213.68 74.03 o -7 7 1 7477.20 7404.77 337.38 o -6 7 1 5093.91 5476.91 132.69 o -5 7 1 57.22 41.56 5.89 o -4 7 1 4336.40 4658.38 109.34 o -3 7 1 195.11 257.26 18.90 o -2 7 1 6181.46 6063.89 212.60 o -1 7 1 17643.83 17672.02 503.32 o 0 7 1 591.42 504.94 37.62 o 1 7 1 20277.96 17891.03 633.36 o 2 7 1 5707.56 5879.05 202.54 o 3 7 1 7203.53 7256.09 278.05 o 4 7 1 6211.85 6641.13 102.44 o 5 7 1 1033.65 933.05 28.33 o 6 7 1 3324.20 3490.48 105.11 o 7 7 1 11063.41 11500.17 315.07 o 8 7 1 92.41 134.24 13.52 o 9 7 1 429.59 518.85 45.73 o 10 7 1 270.93 327.51 22.78 o 11 7 1 378.96 426.93 46.67 o 12 7 1 3397.84 3631.76 193.40 o 13 7 1 1017.07 1034.83 78.75 o -12 8 1 47.22 57.14 36.94 o -11 8 1 554.25 638.29 46.01 o -10 8 1 872.03 909.36 49.80 o -9 8 1 807.96 832.79 51.53 o -8 8 1 0.76 -18.40 13.25 o -7 8 1 1305.80 1233.42 72.75 o -6 8 1 3743.22 3775.01 137.79 o -5 8 1 4668.33 4693.29 114.51 o -4 8 1 96.48 107.06 10.47 o -3 8 1 1328.21 1287.08 26.14 o -2 8 1 431.84 497.01 23.19 o -1 8 1 2894.70 2782.48 37.04 o 0 8 1 329.46 280.56 10.04 o 1 8 1 3896.70 3762.87 46.49 o 2 8 1 426.15 465.53 29.60 o 3 8 1 4629.23 4464.52 234.63 o 4 8 1 523.57 474.19 50.10 o 5 8 1 2275.09 2264.95 42.35 o 6 8 1 985.04 1038.24 49.92 o 7 8 1 180.34 144.61 12.31 o 8 8 1 155.90 171.12 14.71 o 9 8 1 1601.64 1604.13 54.49 o 10 8 1 117.01 69.30 23.47 o 12 8 1 6.98 28.90 36.75 o -12 9 1 504.13 470.98 49.38 o -11 9 1 474.33 570.39 51.72 o -10 9 1 1439.45 1927.03 92.49 o -9 9 1 354.20 399.72 39.47 o 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