#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236517.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_2236517_Fobs loop_ _publ_author_name 'Lin, Yi-Dong' 'Chang, Chin-Pei' 'Huang, Quan-Sheng' 'Lo, Yih-Hsing' _publ_section_title ; [Hydridotris(pyrazol-1-yl-\kN^2^)borato]bis(methylamino-\kN)(triphenylphosphine-\kP)ruthenium(II) chloride dichloromethane solvate monohydrate ; _journal_coeditor_code NG5297 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1346 _journal_volume 68 _journal_year 2012 _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 97.405 _cell_angle_gamma 90.000 _cell_length_a 12.3791 _cell_length_b 13.1285 _cell_length_c 21.5723 _exptl_crystal_F_000 1592.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ng5297Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ch14200_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.40 _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 1 0 0 23.64 -6.78 40.04 o 2 0 0 49992.94 55691.91 1408.46 o 3 0 0 10005.84 11596.36 318.76 o 4 0 0 2098.99 2397.07 140.83 o 5 0 0 2711.88 2757.48 164.34 o 6 0 0 2080.76 2035.53 210.33 o 7 0 0 13476.44 13291.57 398.91 o 8 0 0 1486.42 806.41 362.86 o 9 0 0 8485.22 8674.79 573.29 o 10 0 0 9029.25 8713.72 908.67 o 11 0 0 125.43 -112.12 420.14 o 12 0 0 762.65 603.73 531.03 o 13 0 0 82.50 -23.41 503.93 o 14 0 0 881.54 -126.91 543.35 o 2 1 0 300.73 306.17 37.10 o 3 1 0 10654.87 12207.48 216.22 o 4 1 0 13480.76 13256.96 228.00 o 5 1 0 204.49 243.53 74.43 o 6 1 0 29747.25 28970.95 473.53 o 7 1 0 475.73 396.33 94.43 o 8 1 0 15756.05 15610.67 451.83 o 9 1 0 171.12 -9.11 166.08 o 10 1 0 5600.30 5320.56 561.49 o 11 1 0 1139.29 1090.92 384.14 o 12 1 0 538.27 302.15 555.68 o 13 1 0 1275.73 668.16 408.04 o 14 1 0 307.40 247.32 408.56 o 0 2 0 112811.67 76521.80 3250.27 o 2 2 0 9989.71 9362.78 191.48 o 3 2 0 228.09 298.67 60.12 o 4 2 0 1545.32 1769.78 84.55 o 5 2 0 4941.52 4704.15 140.56 o 6 2 0 1494.49 1451.88 104.01 o 7 2 0 18757.58 17877.52 340.72 o 8 2 0 3974.91 4235.79 243.59 o 9 2 0 12310.24 11494.41 589.86 o 10 2 0 6347.65 5845.88 564.99 o 11 2 0 3442.91 3645.86 497.03 o 12 2 0 1740.92 2239.14 893.27 o 13 2 0 6.22 213.36 381.97 o 14 2 0 1463.72 1445.93 491.81 o 1 3 0 9182.51 7628.72 366.57 o 2 3 0 17400.58 18021.24 448.70 o 3 3 0 179.04 331.91 75.35 o 4 3 0 4.68 11.81 41.19 o 5 3 0 409.27 432.97 69.51 o 6 3 0 6720.81 6518.29 175.90 o 7 3 0 314.25 186.70 101.53 o 8 3 0 31567.27 29866.19 746.76 o 9 3 0 5820.44 5930.18 650.54 o 10 3 0 2761.70 2643.12 431.98 o 11 3 0 3555.57 3425.38 975.20 o 12 3 0 0.44 -238.95 317.56 o 13 3 0 547.31 458.38 391.96 o 14 3 0 458.49 -194.34 375.94 o 0 4 0 20651.76 20354.23 1027.57 o 1 4 0 2706.15 2540.97 226.85 o 2 4 0 38556.33 36485.80 818.78 o 3 4 0 337.37 388.44 59.49 o 4 4 0 9036.11 7821.35 187.30 o 5 4 0 3473.88 3005.07 136.61 o 6 4 0 7804.75 8191.65 185.53 o 7 4 0 4814.60 4798.98 205.13 o 8 4 0 2982.54 3421.67 236.85 o 9 4 0 3959.47 3628.66 438.78 o 10 4 0 259.83 74.81 332.67 o 11 4 0 1187.48 1947.71 405.95 o 12 4 0 3129.95 3054.59 490.18 o 13 4 0 1590.89 1118.55 425.15 o 14 4 0 3559.09 2752.50 740.49 o 1 5 0 26679.36 25374.83 701.50 o 2 5 0 7002.60 6993.19 353.38 o 3 5 0 522.00 555.85 100.61 o 4 5 0 447.13 493.29 85.15 o 5 5 0 36.17 18.78 107.52 o 6 5 0 6789.16 6875.45 212.62 o 7 5 0 3.48 -104.99 151.35 o 8 5 0 13747.75 13420.84 698.90 o 9 5 0 960.28 1568.94 353.67 o 10 5 0 1108.61 1396.87 348.90 o 11 5 0 2652.33 2738.95 629.60 o 12 5 0 94.53 -163.87 428.77 o 13 5 0 1000.04 287.08 487.91 o 0 6 0 33703.21 33384.88 1647.31 o 1 6 0 1828.95 2032.92 154.78 o 2 6 0 3170.87 2672.14 192.26 o 3 6 0 4448.94 4449.98 351.89 o 4 6 0 473.96 381.77 77.83 o 5 6 0 11060.88 10536.39 292.88 o 6 6 0 176.45 239.58 114.57 o 7 6 0 8060.32 8008.75 374.38 o 8 6 0 1670.04 1122.44 415.22 o 9 6 0 5730.20 5408.90 691.21 o 10 6 0 363.45 421.38 400.43 o 11 6 0 298.48 11.09 412.75 o 12 6 0 1012.35 1055.91 526.11 o 13 6 0 304.49 915.45 544.59 o 1 7 0 23668.44 23854.72 917.83 o 2 7 0 425.01 589.12 133.14 o 3 7 0 6987.78 7675.11 294.67 o 4 7 0 3539.45 3269.18 195.20 o 5 7 0 17.90 6.44 176.34 o 6 7 0 10262.38 10223.67 514.65 o 7 7 0 2998.43 3151.70 458.34 o 8 7 0 2209.35 2613.28 478.05 o 9 7 0 10.09 -296.94 296.94 o 10 7 0 1604.42 1630.06 492.84 o 11 7 0 2303.12 1631.30 534.73 o 12 7 0 69.35 35.73 436.16 o 13 7 0 1845.00 1733.56 591.41 o 0 8 0 20870.89 20749.73 1217.31 o 1 8 0 4977.15 5863.05 680.73 o 2 8 0 5368.01 5542.21 298.09 o 3 8 0 1837.97 2220.31 196.69 o 4 8 0 222.03 189.94 135.69 o 5 8 0 5193.53 5370.67 248.10 o 6 8 0 448.03 365.61 219.98 o 7 8 0 9136.25 9384.88 724.47 o 8 8 0 152.27 420.14 324.04 o 9 8 0 3819.26 3269.98 533.50 o 10 8 0 271.96 -309.26 309.26 o 11 8 0 156.12 -353.61 354.84 o 12 8 0 779.45 152.78 405.36 o 1 9 0 7617.13 7962.90 573.34 o 2 9 0 13.68 -254.34 258.99 o 3 9 0 4911.65 6103.88 276.96 o 4 9 0 866.22 1013.67 165.01 o 5 9 0 22.31 152.20 162.75 o 6 9 0 4632.49 4684.86 372.35 o 7 9 0 1152.72 1314.65 308.02 o 8 9 0 1868.07 1014.02 338.83 o 9 9 0 655.69 547.05 351.15 o 10 9 0 1208.79 912.98 404.13 o 11 9 0 897.12 662.87 407.82 o 0 10 0 670.14 1221.01 511.32 o 1 10 0 138.35 -285.99 285.99 o 2 10 0 2203.98 3012.69 434.48 o 3 10 0 1598.45 2000.28 230.67 o 4 10 0 202.96 734.82 166.17 o 5 10 0 3923.81 3749.29 442.01 o 6 10 0 73.05 443.27 236.80 o 7 10 0 4864.51 4600.74 382.57 o 8 10 0 981.48 854.62 344.99 o 9 10 0 3501.95 3355.13 405.98 o 10 10 0 401.42 62.84 335.13 o 11 10 0 260.50 549.51 374.56 o 1 11 0 5462.98 6395.16 583.73 o 2 11 0 737.39 395.21 339.54 o 3 11 0 1852.91 1778.23 403.81 o 4 11 0 6.24 367.53 191.21 o 5 11 0 0.41 78.07 186.35 o 6 11 0 1541.21 1860.70 307.85 o 7 11 0 1113.97 1296.21 304.61 o 8 11 0 6675.69 6995.10 563.95 o 9 11 0 1217.92 917.85 330.06 o 10 11 0 1696.35 1318.94 374.89 o 0 12 0 3956.88 4107.81 688.74 o 1 12 0 53.74 120.82 398.58 o 2 12 0 5782.70 6413.73 1014.02 o 3 12 0 330.93 187.54 312.88 o 4 12 0 293.80 108.98 330.48 o 5 12 0 2751.21 2191.98 415.95 o 6 12 0 275.79 529.48 394.89 o 7 12 0 3323.70 3779.64 678.89 o 8 12 0 302.07 435.65 292.65 o 9 12 0 1428.71 1169.87 332.12 o 1 13 0 9479.46 9954.19 906.21 o 2 13 0 260.10 406.65 370.43 o 3 13 0 2642.68 2937.74 834.75 o 4 13 0 67.33 195.69 353.27 o 5 13 0 45.10 -356.69 356.69 o 6 13 0 1853.85 1567.23 596.33 o 7 13 0 101.10 -337.59 494.07 o 8 13 0 1517.60 2213.65 368.48 o 0 14 0 6005.96 6636.07 931.46 o 1 14 0 71.42 -202.38 515.63 o 2 14 0 2241.89 1968.43 652.40 o 3 14 0 378.11 31.96 377.64 o 4 14 0 621.00 387.65 393.96 o 5 14 0 852.65 642.52 396.64 o 6 14 0 0.05 29.57 486.68 o 1 15 0 2850.04 2308.39 575.39 o 2 15 0 18.95 134.18 850.76 o 3 15 0 473.78 -85.01 377.67 o 4 15 0 705.19 363.52 801.48 o -14 1 1 5.45 -356.48 356.48 o -13 1 1 34.38 -86.15 359.76 o -12 1 1 314.77 873.94 389.47 o -11 1 1 88.46 -56.23 324.49 o -10 1 1 11.58 -37.63 331.32 o -9 1 1 3.45 98.31 177.37 o -8 1 1 224.10 213.50 134.44 o -7 1 1 1914.87 2000.97 136.07 o -6 1 1 1515.88 1603.03 106.37 o -5 1 1 6896.65 7517.66 166.31 o -4 1 1 16207.41 16545.07 259.54 o -3 1 1 3283.64 4024.56 122.01 o -2 1 1 20.12 44.99 34.52 o -1 1 1 1351.44 323.34 195.29 o 0 1 1 108.84 -24.64 25.87 o 1 1 1 719.18 368.83 284.61 o 2 1 1 13002.46 12086.99 212.71 o 3 1 1 14025.56 16498.91 268.20 o 4 1 1 9054.48 9647.41 189.83 o 5 1 1 4189.00 4700.80 140.29 o 6 1 1 28.79 -5.17 75.63 o 7 1 1 1230.59 1007.24 106.20 o 8 1 1 92.22 -14.48 140.92 o 9 1 1 80.66 -169.37 229.60 o 10 1 1 444.93 395.44 378.87 o 11 1 1 104.81 265.76 319.97 o 12 1 1 805.94 258.65 344.79 o 13 1 1 118.77 249.19 412.14 o 14 1 1 106.21 -196.13 703.53 o -14 2 1 19.54 -375.45 375.45 o -13 2 1 352.81 -204.95 356.39 o -12 2 1 12.98 -213.70 327.77 o -11 2 1 333.04 358.10 571.08 o -10 2 1 586.84 1204.42 360.59 o -9 2 1 16.96 3.63 278.48 o -8 2 1 3271.15 3324.35 206.29 o -7 2 1 270.28 141.70 101.90 o -6 2 1 288.33 511.83 84.78 o -5 2 1 29.41 38.57 64.23 o -4 2 1 19145.77 20385.32 301.82 o -3 2 1 238.49 494.65 63.76 o -2 2 1 224.70 136.46 53.50 o -1 2 1 214.32 162.64 115.82 o 0 2 1 1147.97 679.47 90.80 o 1 2 1 567.21 739.78 93.81 o 2 2 1 1708.82 2317.38 98.84 o 3 2 1 88.76 234.43 66.94 o 4 2 1 1017.24 1258.44 75.83 o 5 2 1 58.33 -61.70 61.70 o 6 2 1 1.65 -58.48 71.27 o 7 2 1 1798.01 1808.15 130.93 o 8 2 1 545.91 504.76 139.58 o 9 2 1 158.60 178.24 266.55 o 10 2 1 219.53 90.72 310.79 o 11 2 1 32.07 -286.78 286.78 o 12 2 1 389.22 654.58 358.49 o 13 2 1 4.62 55.89 809.49 o 14 2 1 62.86 337.93 411.17 o 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