#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232229.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_2232229_Fobs loop_ _publ_author_name 'Garci, Amine' 'Thai, Trieu-Tien' 'S\"uss-Fink, Georg' 'Therrien, Bruno' _publ_section_title ; Dichlorido(furfurylamine-\kN)(\h^6^-hexamethylbenzene)ruthenium(II) ; _journal_coeditor_code FF2034 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1592 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.493 _cell_angle_gamma 90.000 _cell_length_a 7.6883 _cell_length_b 22.8748 _cell_length_c 10.1000 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8095 _[local]_cod_data_source_file ff2034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TIEN1 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.78 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 1869.05 2228.98 88.48 o 4 0 0 22816.89 23462.10 452.73 o 6 0 0 2313.22 2738.79 79.10 o 8 0 0 1848.55 1835.66 80.69 o 1 1 0 22863.51 21539.73 246.82 o 2 1 0 38.25 84.96 31.01 o 3 1 0 538.14 400.84 31.13 o 4 1 0 1741.88 1816.75 49.49 o 5 1 0 8194.35 8647.07 85.08 o 6 1 0 114.49 126.90 38.69 o 7 1 0 67.73 65.62 49.89 o 8 1 0 2774.77 2801.83 64.75 o 9 1 0 833.44 829.65 74.65 o 1 2 0 8473.11 7520.99 140.50 o 2 2 0 2309.71 2379.89 63.31 o 3 2 0 5171.56 4436.54 71.34 o 4 2 0 2422.59 2480.35 54.21 o 5 2 0 818.76 832.07 40.18 o 6 2 0 3777.34 3942.70 70.95 o 7 2 0 7033.51 7852.67 91.22 o 8 2 0 54.78 38.52 43.43 o 9 2 0 592.83 579.77 66.65 o 1 3 0 983.91 858.45 48.77 o 2 3 0 4081.61 3576.41 100.78 o 3 3 0 1284.52 1204.92 42.33 o 4 3 0 4379.89 4554.08 73.62 o 5 3 0 682.23 713.90 42.28 o 6 3 0 3859.02 3907.38 61.12 o 7 3 0 2495.50 2703.77 64.37 o 8 3 0 3804.33 3880.41 98.02 o 9 3 0 70.64 43.47 62.48 o 0 4 0 19386.16 17853.32 269.72 o 1 4 0 25749.45 24859.82 443.07 o 2 4 0 0.40 37.96 24.40 o 3 4 0 11303.45 9682.93 123.58 o 4 4 0 3039.95 3144.68 58.68 o 5 4 0 1082.64 1203.30 46.18 o 6 4 0 724.80 749.37 40.52 o 7 4 0 1734.40 1927.73 62.33 o 8 4 0 814.82 807.79 61.41 o 9 4 0 119.90 76.20 66.68 o 1 5 0 13489.21 13333.15 140.74 o 2 5 0 14991.52 14207.72 255.86 o 3 5 0 5600.73 5316.16 74.77 o 4 5 0 65.07 57.48 32.35 o 5 5 0 2530.90 2490.25 55.02 o 6 5 0 1795.95 1755.34 50.51 o 7 5 0 280.35 228.47 46.77 o 8 5 0 7.61 6.93 58.91 o 9 5 0 1831.01 1928.71 85.06 o 0 6 0 30.91 91.60 37.51 o 1 6 0 67.15 81.48 26.81 o 2 6 0 3466.84 3112.64 61.14 o 3 6 0 27.02 21.14 19.41 o 4 6 0 2295.88 2256.03 52.76 o 5 6 0 198.75 171.03 39.81 o 6 6 0 2585.57 2621.68 51.91 o 7 6 0 409.46 402.22 52.66 o 8 6 0 998.43 983.89 74.54 o 9 6 0 191.19 139.17 87.42 o 1 7 0 1631.39 1917.09 48.68 o 2 7 0 8415.07 7468.57 100.96 o 3 7 0 34.91 60.68 28.03 o 4 7 0 189.24 133.87 34.48 o 5 7 0 1117.30 1111.36 42.94 o 6 7 0 1424.58 1373.48 46.58 o 7 7 0 124.74 120.97 53.57 o 8 7 0 1095.84 1119.87 78.62 o 9 7 0 2016.25 2027.13 115.81 o 0 8 0 219.40 227.41 40.28 o 1 8 0 22019.27 20736.08 139.50 o 2 8 0 37.15 61.96 18.68 o 3 8 0 12307.48 13228.77 342.23 o 4 8 0 182.41 220.81 31.79 o 5 8 0 934.75 882.82 38.23 o 6 8 0 148.10 163.39 40.14 o 7 8 0 5356.36 5693.93 95.70 o 8 8 0 268.89 217.03 63.32 o 1 9 0 3205.23 2894.46 53.98 o 2 9 0 25760.91 23777.98 562.27 o 3 9 0 98.80 95.44 36.71 o 4 9 0 165.63 177.31 40.70 o 5 9 0 435.14 440.44 37.95 o 6 9 0 2051.44 2294.14 55.57 o 7 9 0 1187.88 1173.40 56.31 o 8 9 0 1128.33 1087.60 70.59 o 0 10 0 16263.64 15595.41 159.48 o 1 10 0 2577.23 2215.51 46.29 o 2 10 0 2428.83 2638.45 47.87 o 3 10 0 9802.67 9899.26 283.60 o 4 10 0 1668.40 1815.82 52.01 o 5 10 0 93.92 87.81 34.51 o 6 10 0 7356.00 7861.69 85.39 o 7 10 0 3078.65 3103.63 67.26 o 8 10 0 216.30 150.10 66.28 o 1 11 0 14498.32 13325.65 281.05 o 2 11 0 498.39 568.63 34.89 o 3 11 0 435.95 483.72 36.75 o 4 11 0 789.20 739.87 36.14 o 5 11 0 6030.66 6243.87 76.35 o 6 11 0 88.42 84.82 52.61 o 7 11 0 1168.87 1188.27 56.73 o 8 11 0 211.26 194.26 75.92 o 0 12 0 16657.11 17894.37 615.86 o 1 12 0 439.62 411.75 33.62 o 2 12 0 4462.94 4884.96 98.75 o 3 12 0 841.56 786.88 43.58 o 4 12 0 5346.65 5364.77 97.70 o 5 12 0 901.90 842.34 46.76 o 6 12 0 5877.25 6133.65 84.37 o 7 12 0 188.91 150.68 50.99 o 8 12 0 544.82 489.46 78.92 o 1 13 0 11471.89 12064.13 115.08 o 2 13 0 7055.30 7302.46 75.77 o 3 13 0 2304.72 2358.99 88.66 o 4 13 0 53.79 31.59 36.17 o 5 13 0 5651.28 5780.30 105.81 o 6 13 0 1671.51 1633.08 61.35 o 7 13 0 50.92 24.31 64.94 o 8 13 0 492.94 369.48 73.08 o 0 14 0 4672.14 4630.58 141.91 o 1 14 0 2437.22 2620.34 58.02 o 2 14 0 114.83 101.25 30.49 o 3 14 0 5579.15 5998.94 128.17 o 4 14 0 1748.94 1742.92 46.46 o 5 14 0 165.89 139.31 52.35 o 6 14 0 612.51 565.10 59.57 o 7 14 0 2056.17 2229.79 87.56 o 8 14 0 3.99 2.81 86.16 o 1 15 0 339.00 397.47 35.23 o 2 15 0 3197.34 3246.07 56.85 o 3 15 0 127.95 96.16 33.78 o 4 15 0 2233.08 2161.19 54.55 o 5 15 0 73.07 51.76 51.80 o 6 15 0 1157.72 1116.82 52.28 o 7 15 0 78.63 49.15 78.54 o 0 16 0 6978.22 7334.17 178.76 o 1 16 0 275.59 276.50 32.12 o 2 16 0 17.10 46.72 33.51 o 3 16 0 2454.49 2544.42 47.26 o 4 16 0 1195.73 1308.20 52.40 o 5 16 0 142.20 114.67 44.54 o 6 16 0 156.99 104.30 45.64 o 7 16 0 928.84 871.84 73.62 o 1 17 0 889.91 904.24 42.43 o 2 17 0 54.93 63.36 33.42 o 3 17 0 307.36 288.75 37.00 o 4 17 0 130.40 141.64 52.29 o 5 17 0 2022.06 1968.63 59.67 o 6 17 0 35.10 32.39 72.28 o 7 17 0 48.97 46.78 69.21 o 0 18 0 6917.64 7186.29 95.49 o 1 18 0 2590.41 2643.65 50.42 o 2 18 0 30.23 28.18 33.54 o 3 18 0 17.10 15.55 36.63 o 4 18 0 6248.68 6724.66 182.61 o 5 18 0 16.66 5.34 44.27 o 6 18 0 102.83 61.88 64.67 o 7 18 0 935.24 846.82 91.44 o 1 19 0 86.05 73.96 29.14 o 2 19 0 1096.19 1290.23 49.77 o 3 19 0 407.77 410.82 46.04 o 4 19 0 2284.02 2339.84 64.75 o 5 19 0 231.26 157.05 51.31 o 6 19 0 649.33 576.77 68.64 o 0 20 0 1698.33 1921.78 80.47 o 1 20 0 2941.06 3269.87 92.07 o 2 20 0 0.08 -8.38 43.70 o 3 20 0 4492.02 4682.82 66.98 o 4 20 0 18.39 43.36 47.47 o 5 20 0 2.58 -33.38 63.61 o 6 20 0 209.10 160.33 76.38 o 1 21 0 2595.58 2950.61 61.36 o 2 21 0 1545.87 1605.89 57.30 o 3 21 0 189.98 187.74 42.78 o 4 21 0 1825.23 1618.85 64.27 o 5 21 0 1987.76 1845.85 72.14 o 6 21 0 870.76 831.75 98.47 o 0 22 0 6629.65 7627.46 418.46 o 1 22 0 508.36 532.85 47.62 o 2 22 0 112.91 72.55 46.07 o 3 22 0 1513.95 1517.23 54.61 o 4 22 0 3557.69 3851.48 83.78 o 5 22 0 15.26 36.17 71.63 o 1 23 0 4379.21 4688.30 67.59 o 2 23 0 333.18 273.05 40.80 o 3 23 0 759.77 749.74 58.44 o 4 23 0 139.36 51.22 57.57 o 5 23 0 4453.17 4169.73 189.62 o 0 24 0 3762.11 3942.09 87.16 o 1 24 0 0.60 9.98 52.06 o 2 24 0 432.63 435.79 67.33 o 3 24 0 627.33 575.10 57.38 o 4 24 0 1565.11 1566.17 93.25 o 1 25 0 445.34 404.61 61.40 o 2 25 0 2196.43 2389.35 71.02 o 3 25 0 41.12 52.69 60.97 o 4 25 0 488.13 335.49 77.66 o 0 26 0 10.67 49.46 94.84 o 1 26 0 836.68 804.48 64.73 o 2 26 0 274.33 258.10 62.16 o 3 26 0 2578.72 2402.40 82.29 o 1 27 0 184.85 148.72 70.18 o 2 27 0 1436.46 1345.41 76.37 o 0 28 0 125.23 61.31 99.23 o 1 28 0 413.19 304.12 123.74 o -8 0 1 3397.24 3599.16 156.40 o -6 0 1 1720.35 1704.57 71.43 o -4 0 1 887.19 756.29 62.33 o -2 0 1 11977.71 10628.58 204.53 o 0 0 1 273.79 292.25 62.38 o 2 0 1 43082.80 44296.63 310.39 o 4 0 1 11185.46 11998.13 544.98 o 6 0 1 2278.92 2500.75 75.37 o 8 0 1 2244.05 2331.29 107.65 o -9 1 1 163.24 117.30 69.63 o -8 1 1 956.51 932.69 58.55 o -7 1 1 5330.21 6186.78 81.95 o -6 1 1 255.65 296.68 36.33 o -5 1 1 817.68 747.02 43.28 o -4 1 1 2899.97 2873.12 61.65 o -3 1 1 8091.27 7412.35 138.63 o -2 1 1 942.13 896.68 51.55 o -1 1 1 31388.66 30208.12 373.05 o 0 1 1 14382.87 11984.04 174.80 o 1 1 1 13256.37 12220.19 244.41 o 2 1 1 456.74 474.94 33.98 o 3 1 1 1919.53 1810.72 43.78 o 4 1 1 3890.62 4167.10 60.33 o 5 1 1 488.46 540.39 37.54 o 6 1 1 727.95 728.61 39.89 o 7 1 1 2935.80 3371.07 62.82 o 8 1 1 274.23 286.69 67.34 o 9 1 1 151.96 168.10 85.55 o -9 2 1 1580.97 1465.35 80.82 o -8 2 1 374.76 350.98 54.32 o -7 2 1 71.07 67.79 49.85 o -6 2 1 1441.80 1504.25 49.60 o -5 2 1 3749.20 3768.04 64.02 o -4 2 1 349.93 410.95 41.12 o -3 2 1 7747.80 7024.68 96.72 o -2 2 1 2329.50 2369.42 72.41 o -1 2 1 16169.61 15816.37 241.08 o 0 2 1 51.16 50.84 30.09 o 1 2 1 2938.98 2828.97 72.15 o 2 2 1 1108.60 1203.47 41.16 o 3 2 1 44.01 55.78 23.22 o 4 2 1 295.62 298.80 35.06 o 5 2 1 8547.94 9306.60 152.70 o 6 2 1 86.37 77.45 38.38 o 7 2 1 143.08 135.84 50.88 o 8 2 1 72.29 52.60 66.78 o 9 2 1 677.33 640.56 88.76 o -9 3 1 345.38 279.11 71.65 o -8 3 1 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30502.38 28221.69 336.76 o 3 6 1 669.18 642.70 36.16 o 4 6 1 3338.15 3312.45 103.88 o 5 6 1 314.77 322.87 39.06 o 6 6 1 2290.70 2327.71 53.56 o 7 6 1 231.56 199.79 46.85 o 8 6 1 4106.82 4598.42 86.27 o -9 7 1 449.87 435.24 78.48 o -8 7 1 670.35 701.98 76.73 o -7 7 1 1879.26 1955.17 66.80 o -6 7 1 162.10 186.67 34.50 o -5 7 1 271.25 228.66 40.10 o -4 7 1 5511.87 5800.28 79.95 o -3 7 1 17128.41 15550.92 307.84 o -2 7 1 279.79 305.75 29.80 o -1 7 1 10023.04 9616.59 105.63 o 0 7 1 19563.04 19394.45 510.25 o 1 7 1 24585.22 24066.02 177.99 o 2 7 1 265.43 245.05 23.90 o 3 7 1 17482.93 18549.55 353.24 o 4 7 1 3670.92 3600.88 57.76 o 5 7 1 101.47 86.44 33.57 o 6 7 1 1719.68 1902.49 66.48 o 7 7 1 4768.65 4880.30 72.85 o 8 7 1 318.48 305.48 69.11 o -9 8 1 2678.33 2462.36 340.31 o -8 8 1 17.34 8.96 61.70 o -7 8 1 119.39 104.84 46.66 o -6 8 1 183.85 195.68 39.97 o -5 8 1 3595.12 3400.55 60.78 o -4 8 1 185.20 177.45 33.41 o -3 8 1 5855.17 6390.52 83.67 o -2 8 1 5668.90 4944.17 74.91 o -1 8 1 15618.75 14089.67 120.72 o 0 8 1 1172.26 1156.29 39.15 o 1 8 1 5623.84 4872.57 66.74 o 2 8 1 9518.15 8656.12 163.52 o 3 8 1 152.65 162.45 30.87 o 4 8 1 531.24 502.18 36.11 o 5 8 1 4565.40 4657.31 58.31 o 6 8 1 885.52 978.19 54.84 o 7 8 1 619.70 544.11 49.66 o 8 8 1 145.11 98.54 51.94 o -8 9 1 1791.70 1656.07 99.02 o -7 9 1 294.08 267.07 60.11 o -6 9 1 5467.12 5929.90 86.81 o -5 9 1 1036.22 1035.71 46.71 o -4 9 1 5877.72 5785.30 77.23 o -3 9 1 230.67 237.76 41.59 o -2 9 1 9409.89 9579.97 279.73 o -1 9 1 578.91 678.44 31.83 o 0 9 1 5961.98 4937.94 67.07 o 1 9 1 1688.11 1638.60 41.16 o 2 9 1 1798.09 1749.38 37.86 o 3 9 1 1270.40 1395.69 43.49 o 4 9 1 2550.15 2713.59 48.09 o 5 9 1 458.09 437.04 36.61 o 6 9 1 8320.30 8961.26 91.52 o 7 9 1 159.33 104.97 43.07 o 8 9 1 1125.38 1089.65 66.16 o -8 10 1 151.05 123.41 71.26 o -7 10 1 195.38 185.19 62.17 o -6 10 1 1229.36 1221.39 65.79 o -5 10 1 2425.01 2419.06 62.66 o -4 10 1 1711.78 1884.53 56.82 o -3 10 1 382.40 370.42 35.03 o -2 10 1 5816.31 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