#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208898.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_2208898_Fobs loop_ _publ_author_name 'Tschan, Mathieu Jean-Luc' 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; \m-Chloro-\m-diphenylphosphido-\m-hydrido-bis[(\h^6^-hexamethylbenzene)ruthenium(II)] tetrafluoroborate ; _journal_coeditor_code HG2020 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m954 _journal_page_last m956 _journal_volume 62 _journal_year 2006 _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 104.778 _cell_angle_gamma 90.000 _cell_length_a 13.5299 _cell_length_b 12.8959 _cell_length_c 20.6136 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8124 _[local]_cod_data_source_file hg2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT60309 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.34 _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 3 0 0 1906.46 1727.46 185.45 o 4 0 0 13153.45 13420.74 463.75 o 5 0 0 3280.37 3415.77 244.34 o 6 0 0 379.61 271.27 148.60 o 7 0 0 2113.67 2260.89 198.46 o 8 0 0 1676.78 1570.06 134.32 o 9 0 0 163.90 213.98 146.47 o 10 0 0 1237.57 1368.18 169.60 o 11 0 0 4166.08 4181.61 194.39 o 12 0 0 2146.09 1894.08 204.11 o 13 0 0 17178.30 18490.38 1244.64 o 14 0 0 3306.43 2062.09 1635.08 o 15 0 0 5705.97 14.64 320.49 o 16 0 0 2392.32 62.76 383.96 o 1 1 0 115830.20 103254.23 3912.74 o 2 1 0 17385.18 17892.69 534.35 o 3 1 0 19862.04 20432.97 816.19 o 4 1 0 23637.69 24161.26 322.46 o 5 1 0 6661.54 6965.73 158.48 o 6 1 0 2354.26 2290.69 107.73 o 7 1 0 883.43 916.67 84.03 o 8 1 0 662.28 466.44 90.81 o 9 1 0 2371.40 2432.34 133.59 o 10 1 0 614.65 659.88 121.69 o 11 1 0 253.39 400.73 106.92 o 12 1 0 6470.85 7025.29 190.96 o 13 1 0 355.64 350.79 155.54 o 14 1 0 6125.10 5463.42 2077.23 o 15 1 0 1006.79 24.17 222.14 o 16 1 0 1456.82 20.15 318.55 o 0 2 0 39488.32 41973.33 1506.93 o 1 2 0 11739.84 12251.24 243.45 o 2 2 0 1678.72 1826.51 135.08 o 3 2 0 5178.01 5151.80 149.73 o 4 2 0 3750.13 3923.58 225.71 o 5 2 0 21850.30 20685.79 1216.16 o 6 2 0 14916.14 15407.00 202.71 o 7 2 0 3157.38 3434.50 114.24 o 8 2 0 18871.54 21301.30 750.40 o 9 2 0 340.68 392.31 91.04 o 10 2 0 7338.92 7944.37 273.11 o 11 2 0 85.80 17.43 118.11 o 12 2 0 2848.28 3092.97 170.00 o 13 2 0 1.60 55.62 132.00 o 14 2 0 699.98 225.89 202.54 o 15 2 0 304.76 107.18 229.39 o 1 3 0 11318.29 12190.17 205.62 o 2 3 0 3303.53 3794.98 138.32 o 3 3 0 691.45 697.71 80.57 o 4 3 0 31430.10 31598.40 805.54 o 5 3 0 11247.75 11541.59 228.54 o 6 3 0 22460.48 20988.32 502.10 o 7 3 0 42547.83 42186.76 361.63 o 8 3 0 3608.41 3597.94 124.09 o 9 3 0 13448.83 13156.89 177.27 o 10 3 0 257.73 146.06 100.74 o 11 3 0 7108.29 7227.02 169.35 o 12 3 0 0.48 4.13 153.63 o 13 3 0 3213.11 3623.62 483.24 o 14 3 0 77.44 14.92 192.86 o 15 3 0 837.04 305.73 386.95 o 0 4 0 1787.67 1699.92 139.40 o 1 4 0 1296.67 1323.53 93.54 o 2 4 0 5271.16 5362.91 124.57 o 3 4 0 9561.89 10667.14 160.88 o 4 4 0 2106.03 2145.34 88.94 o 5 4 0 5858.71 5398.24 127.43 o 6 4 0 16822.31 16664.79 343.71 o 7 4 0 5030.34 5557.28 165.79 o 8 4 0 21571.28 23055.68 739.06 o 9 4 0 638.99 693.65 102.28 o 10 4 0 13171.56 14178.07 335.80 o 11 4 0 75.69 153.26 135.18 o 12 4 0 4006.98 4695.19 190.60 o 13 4 0 61.75 38.01 163.88 o 14 4 0 1921.80 850.96 546.79 o 15 4 0 264.24 130.31 295.42 o 1 5 0 12434.88 13756.97 394.03 o 2 5 0 13569.84 14350.09 306.72 o 3 5 0 11261.51 11210.09 156.58 o 4 5 0 7406.79 7166.18 152.72 o 5 5 0 4416.60 4152.48 101.26 o 6 5 0 2669.95 2467.13 90.75 o 7 5 0 2505.66 2584.14 124.85 o 8 5 0 1495.45 1420.47 115.80 o 9 5 0 6106.94 6172.43 165.26 o 10 5 0 688.70 622.98 104.42 o 11 5 0 7136.64 8030.21 210.91 o 12 5 0 1107.45 1058.43 139.33 o 13 5 0 34.22 -17.05 203.28 o 14 5 0 110.84 82.16 177.35 o 15 5 0 276.33 68.75 297.10 o 0 6 0 13742.82 12582.03 213.38 o 1 6 0 4000.14 3901.37 98.14 o 2 6 0 3201.87 2498.72 86.85 o 3 6 0 28.90 27.62 67.52 o 4 6 0 372.52 227.41 69.28 o 5 6 0 2484.93 2252.12 92.44 o 6 6 0 676.62 638.58 87.46 o 7 6 0 8.76 58.16 81.40 o 8 6 0 8.05 -16.77 102.47 o 9 6 0 434.96 428.79 126.09 o 10 6 0 56.43 43.24 138.42 o 11 6 0 1870.95 1878.11 152.35 o 12 6 0 824.39 896.73 115.35 o 13 6 0 2484.16 2323.07 465.86 o 14 6 0 1508.60 810.05 319.51 o 1 7 0 20539.69 21684.32 293.37 o 2 7 0 2968.30 3427.29 93.69 o 3 7 0 10556.55 10359.98 227.01 o 4 7 0 605.44 919.76 79.84 o 5 7 0 5265.20 5631.29 119.41 o 6 7 0 42.04 40.22 75.67 o 7 7 0 4071.85 4519.74 133.87 o 8 7 0 149.02 259.93 118.76 o 9 7 0 5605.56 5839.22 158.62 o 10 7 0 683.53 701.09 162.55 o 11 7 0 5779.51 5927.20 175.08 o 12 7 0 1058.98 850.07 168.75 o 13 7 0 3475.72 3228.13 531.07 o 14 7 0 711.23 539.59 201.17 o 0 8 0 191.72 48.09 97.25 o 1 8 0 455.99 406.18 68.85 o 2 8 0 1857.16 1583.73 111.79 o 3 8 0 1089.43 1044.00 108.03 o 4 8 0 5044.63 4758.89 111.42 o 5 8 0 124.33 138.32 76.79 o 6 8 0 2502.09 2395.85 105.46 o 7 8 0 1650.44 1702.25 101.33 o 8 8 0 957.17 1094.24 112.59 o 9 8 0 3430.45 3659.36 143.24 o 10 8 0 3907.53 4283.89 178.07 o 11 8 0 951.85 994.24 141.62 o 12 8 0 3443.32 4067.83 695.32 o 13 8 0 2.19 -4.86 175.11 o 1 9 0 1696.99 1504.31 82.19 o 2 9 0 540.91 598.04 95.11 o 3 9 0 106.08 90.01 78.23 o 4 9 0 151.39 136.26 93.43 o 5 9 0 246.93 204.58 78.20 o 6 9 0 624.95 562.08 87.25 o 7 9 0 46.66 116.08 83.81 o 8 9 0 2473.71 2312.33 109.23 o 9 9 0 1.44 -54.62 132.90 o 10 9 0 286.19 234.26 156.97 o 11 9 0 1471.82 1289.35 345.82 o 12 9 0 1140.27 849.77 365.75 o 13 9 0 292.70 162.86 237.79 o 0 10 0 3789.85 4050.36 146.39 o 1 10 0 225.36 261.47 91.74 o 2 10 0 6426.09 6708.68 116.03 o 3 10 0 95.03 12.63 92.48 o 4 10 0 7831.88 7485.39 111.62 o 5 10 0 1414.36 1394.28 91.97 o 6 10 0 1522.28 1476.44 113.16 o 7 10 0 760.11 720.66 121.03 o 8 10 0 155.83 197.20 119.06 o 9 10 0 79.15 110.96 137.13 o 10 10 0 19.47 -15.07 195.64 o 11 10 0 203.49 75.05 176.94 o 12 10 0 0.65 79.75 249.66 o 1 11 0 9875.49 10265.28 185.26 o 2 11 0 1252.81 1310.20 91.17 o 3 11 0 12706.22 12747.90 191.60 o 4 11 0 1503.22 1383.06 115.37 o 5 11 0 8726.38 8953.06 135.14 o 6 11 0 3945.00 4012.41 135.01 o 7 11 0 262.93 312.99 110.16 o 8 11 0 25.89 43.22 127.94 o 9 11 0 61.18 1.98 170.27 o 10 11 0 75.14 113.76 200.43 o 11 11 0 6.00 -69.94 249.13 o 0 12 0 12174.84 11999.43 262.29 o 1 12 0 0.92 47.03 91.61 o 2 12 0 6254.20 5794.61 131.10 o 3 12 0 850.22 863.38 112.62 o 4 12 0 3794.17 3818.78 116.57 o 5 12 0 2404.94 2516.95 119.55 o 6 12 0 1.76 5.77 120.22 o 7 12 0 1289.46 1425.96 130.67 o 8 12 0 376.56 277.69 141.23 o 9 12 0 236.78 173.76 178.28 o 10 12 0 486.99 223.96 196.54 o 1 13 0 482.09 584.95 109.56 o 2 13 0 2307.15 2285.69 128.00 o 3 13 0 0.03 12.06 120.46 o 4 13 0 3772.69 3612.06 143.13 o 5 13 0 50.31 42.53 134.82 o 6 13 0 3393.80 3357.02 132.49 o 7 13 0 1211.65 1095.02 146.43 o 8 13 0 2271.19 2306.40 217.11 o 9 13 0 3706.70 3893.07 268.09 o 0 14 0 128.57 178.23 186.34 o 1 14 0 2292.92 2420.71 143.13 o 2 14 0 1136.70 1109.62 138.59 o 3 14 0 2549.38 2679.76 159.93 o 4 14 0 2836.29 2682.67 160.15 o 5 14 0 2482.09 2483.50 150.34 o 6 14 0 3941.45 4093.52 172.78 o 7 14 0 3575.87 3710.55 187.65 o 1 15 0 138.99 94.93 139.75 o 2 15 0 857.42 728.99 155.28 o 3 15 0 103.67 114.37 156.78 o 4 15 0 2137.80 1901.15 190.16 o 5 15 0 1234.81 1075.91 166.45 o -16 1 1 633.59 24.44 256.72 o -15 1 1 985.79 243.93 171.96 o -14 1 1 2851.84 2379.01 923.14 o -13 1 1 5326.52 5801.99 176.83 o -12 1 1 4727.33 4994.17 161.02 o -11 1 1 2929.82 3306.64 140.51 o -10 1 1 243.91 248.07 109.54 o -9 1 1 194.13 265.45 115.32 o -8 1 1 1554.24 1634.73 88.97 o -7 1 1 0.17 11.84 69.79 o -6 1 1 4469.74 4405.43 138.26 o -5 1 1 5190.62 5684.59 158.36 o -4 1 1 3839.24 3866.79 151.51 o -3 1 1 1661.70 1590.10 131.76 o -2 1 1 11195.59 11287.34 343.04 o -1 1 1 1233.70 1383.87 167.19 o 1 1 1 10168.35 10004.76 310.16 o 2 1 1 14621.38 14300.60 414.57 o 3 1 1 1336.01 1362.21 143.29 o 4 1 1 17604.61 17256.14 696.68 o 5 1 1 4221.03 4045.28 147.27 o 6 1 1 12091.78 12673.39 358.86 o 7 1 1 5400.04 5380.14 167.83 o 8 1 1 6708.39 6732.96 186.16 o 9 1 1 395.19 423.24 112.38 o 10 1 1 526.53 633.27 113.99 o 11 1 1 408.57 407.59 112.52 o 12 1 1 804.65 785.98 149.75 o 13 1 1 5291.55 4457.95 797.19 o 14 1 1 90.59 28.10 230.47 o 15 1 1 1715.23 1.60 300.60 o -16 2 1 1348.63 36.04 252.32 o -15 2 1 2355.38 1454.41 897.90 o -14 2 1 3016.68 2643.05 857.36 o -13 2 1 7606.65 8125.11 300.42 o -12 2 1 5237.14 5092.35 181.01 o -11 2 1 610.74 711.21 122.49 o -10 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