#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011437.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_2011437_Fobs loop_ _publ_author_name 'Pifferi, Claudia' 'Cini, Renzo' _publ_section_title ; mer-Trichlorotris(1,3-thiazole-N)ruthenium(III) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e439 _journal_page_last e440 _journal_volume 56 _journal_year 2000 _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 93.140 _cell_angle_gamma 90.000 _cell_length_a 9.4460 _cell_length_b 11.4860 _cell_length_c 14.3420 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file qa0327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\CINI\RU in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.92 _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 11407.33 11843.16 26.33 o 4 0 0 3681.57 3393.71 20.83 o 6 0 0 1840.45 1755.86 19.99 o 8 0 0 2009.50 1962.33 26.21 o 10 0 0 712.92 680.32 20.95 o 12 0 0 65.72 63.08 13.64 o 1 1 0 23574.83 22915.75 40.03 o 2 1 0 1745.76 1798.31 8.00 o 3 1 0 4479.50 4378.78 14.68 o 4 1 0 0.56 13.17 3.39 o 5 1 0 3026.53 3048.26 16.46 o 6 1 0 4.82 6.38 4.82 o 7 1 0 104.80 129.30 7.28 o 8 1 0 105.52 91.18 7.40 o 9 1 0 199.71 208.02 9.77 o 10 1 0 693.88 696.42 22.56 o 11 1 0 64.97 68.88 9.69 o 12 1 0 156.01 164.87 12.09 o 0 2 0 5353.81 5693.45 16.64 o 1 2 0 132.22 113.81 2.75 o 2 2 0 10422.51 10481.55 28.25 o 3 2 0 1313.18 1448.26 12.81 o 4 2 0 1344.90 1424.20 14.48 o 5 2 0 2519.32 2518.29 21.66 o 6 2 0 572.39 518.62 13.29 o 7 2 0 2369.82 2344.50 27.17 o 8 2 0 96.24 86.18 11.01 o 9 2 0 2974.58 2990.95 36.39 o 10 2 0 11.84 40.10 12.33 o 11 2 0 1267.40 1323.90 31.24 o 12 2 0 6.05 9.34 14.36 o 1 3 0 822.63 788.17 16.10 o 2 3 0 1829.86 1891.71 14.24 o 3 3 0 139.46 154.64 6.34 o 4 3 0 1744.52 1641.32 16.52 o 5 3 0 1891.42 1909.55 20.35 o 6 3 0 3685.37 3733.27 30.16 o 7 3 0 10.51 0.00 9.10 o 8 3 0 1871.17 1849.94 27.17 o 9 3 0 95.78 101.02 13.17 o 10 3 0 2415.28 2493.52 37.22 o 11 3 0 16.44 19.27 14.72 o 12 3 0 767.46 871.71 29.32 o 0 4 0 38.98 46.44 5.03 o 1 4 0 1854.73 1942.64 30.70 o 2 4 0 5702.62 5607.75 25.97 o 3 4 0 1655.72 1727.62 16.28 o 4 4 0 585.07 535.86 11.49 o 5 4 0 906.50 972.37 16.64 o 6 4 0 971.82 1041.07 17.83 o 7 4 0 2694.72 2669.22 29.68 o 8 4 0 0.50 12.93 9.58 o 9 4 0 724.72 760.51 21.78 o 10 4 0 36.06 21.78 13.53 o 11 4 0 626.64 632.09 25.49 o 1 5 0 18930.16 19007.16 333.28 o 2 5 0 1.19 5.75 5.27 o 3 5 0 18968.41 18188.20 55.06 o 4 5 0 1968.57 1871.96 20.71 o 5 5 0 9736.61 9762.93 48.24 o 6 5 0 38.50 48.59 10.05 o 7 5 0 1025.83 1003.73 20.47 o 8 5 0 84.28 104.25 10.89 o 9 5 0 33.01 47.28 10.53 o 10 5 0 39.76 33.99 12.21 o 11 5 0 4.05 -11.97 13.41 o 0 6 0 20847.26 21137.38 57.93 o 1 6 0 1461.79 1567.58 29.98 o 2 6 0 8634.59 8369.25 38.42 o 3 6 0 3.31 15.20 7.30 o 4 6 0 9727.31 9584.71 46.80 o 5 6 0 83.63 115.86 11.01 o 6 6 0 1615.40 1566.51 24.06 o 7 6 0 221.10 230.40 12.69 o 8 6 0 34.77 40.58 10.29 o 9 6 0 78.38 87.02 12.21 o 10 6 0 27.86 14.60 12.57 o 11 6 0 142.74 131.42 17.00 o 1 7 0 118.23 112.43 8.92 o 2 7 0 104.61 132.98 9.10 o 3 7 0 1501.09 1472.67 19.99 o 4 7 0 8.15 1.92 8.98 o 5 7 0 1657.16 1592.60 23.82 o 6 7 0 5451.83 5217.08 43.57 o 7 7 0 168.58 141.35 12.81 o 8 7 0 508.89 489.65 19.39 o 9 7 0 104.07 105.81 14.00 o 10 7 0 413.54 411.98 21.30 o 0 8 0 26.26 21.78 7.66 o 1 8 0 3.35 3.58 4.95 o 2 8 0 59.40 69.78 7.90 o 3 8 0 87.49 98.27 9.22 o 4 8 0 229.04 218.79 11.49 o 5 8 0 860.41 899.12 19.63 o 6 8 0 7.31 11.61 11.01 o 7 8 0 1103.85 1086.43 24.90 o 8 8 0 5.15 5.39 12.57 o 9 8 0 1417.66 1429.23 32.68 o 10 8 0 5.17 7.90 14.72 o 1 9 0 843.62 831.88 13.11 o 2 9 0 2.18 17.83 8.50 o 3 9 0 97.38 110.95 10.65 o 4 9 0 405.54 379.42 14.48 o 5 9 0 6.18 -6.10 10.41 o 6 9 0 209.81 230.05 14.96 o 7 9 0 22.83 37.34 13.29 o 8 9 0 1336.94 1388.89 31.12 o 9 9 0 0.21 15.68 13.64 o 0 10 0 6731.42 6708.54 47.64 o 1 10 0 13.20 16.68 7.60 o 2 10 0 2888.59 2844.69 32.68 o 3 10 0 270.85 261.17 14.12 o 4 10 0 545.46 528.08 17.59 o 5 10 0 18.38 17.24 10.89 o 6 10 0 333.77 356.56 17.59 o 7 10 0 3.10 -1.20 13.05 o 8 10 0 217.73 239.50 19.03 o 9 10 0 175.05 180.13 18.91 o 1 11 0 9048.76 8872.77 42.57 o 2 11 0 3.32 -11.97 11.97 o 3 11 0 1966.38 1886.45 30.16 o 4 11 0 538.09 476.61 18.67 o 5 11 0 1024.68 1075.66 25.61 o 6 11 0 1.86 -1.56 13.05 o 7 11 0 222.91 231.36 17.24 o 8 11 0 13.59 14.24 14.12 o 0 12 0 2661.98 2651.75 36.98 o 1 12 0 15.71 26.84 9.35 o 2 12 0 887.08 835.44 23.34 o 3 12 0 359.42 316.22 17.36 o 4 12 0 172.12 167.45 15.56 o 5 12 0 143.06 170.44 15.56 o 6 12 0 0.34 -9.93 14.12 o 7 12 0 19.65 29.08 14.24 o 1 13 0 217.21 220.63 11.25 o 2 13 0 58.33 64.63 11.73 o 3 13 0 0.09 -12.33 12.33 o 4 13 0 190.41 197.13 16.52 o 5 13 0 149.79 159.07 17.24 o 6 13 0 434.78 491.93 22.74 o 0 14 0 31.84 28.49 12.45 o 1 14 0 26.33 23.74 9.87 o 2 14 0 7.03 34.95 11.85 o 3 14 0 153.22 131.54 16.64 o 4 14 0 50.72 64.39 14.60 o -11 0 1 612.76 646.45 22.26 o -9 0 1 2376.43 2353.48 32.32 o -7 0 1 7727.02 7419.99 44.64 o -5 0 1 6944.12 6884.61 33.75 o -3 0 1 2423.25 2402.67 16.28 o -1 0 1 698.46 739.00 4.67 o 1 0 1 2387.11 2648.51 17.24 o 3 0 1 2872.03 2672.33 16.16 o 5 0 1 9284.55 8876.50 38.54 o 7 0 1 3428.87 3307.41 30.40 o 9 0 1 276.63 271.70 14.72 o 11 0 1 260.90 235.31 16.40 o -12 1 1 128.52 117.18 11.21 o -11 1 1 52.59 60.12 13.64 o -10 1 1 1082.39 1086.91 18.07 o -9 1 1 70.14 67.12 8.67 o -8 1 1 682.54 688.36 12.27 o -7 1 1 3273.66 3142.43 21.07 o -6 1 1 4239.32 3985.87 40.22 o -5 1 1 9260.82 9210.27 78.52 o -4 1 1 4191.12 4261.92 16.80 o -3 1 1 2626.40 2376.77 19.93 o -2 1 1 75.32 98.12 5.45 o -1 1 1 16759.60 16404.98 51.41 o 0 1 1 280.47 288.23 6.29 o 1 1 1 7952.65 8186.44 15.60 o 2 1 1 1340.86 1261.66 7.02 o 3 1 1 17800.28 17412.87 31.00 o 4 1 1 3597.96 3527.40 15.49 o 5 1 1 5355.16 5284.34 29.50 o 6 1 1 3007.44 2997.40 21.96 o 7 1 1 271.66 274.00 8.38 o 8 1 1 849.17 851.26 13.50 o 9 1 1 865.88 891.69 15.11 o 10 1 1 537.20 563.68 29.56 o 11 1 1 71.74 65.28 9.47 o 12 1 1 385.49 429.01 18.43 o -12 2 1 0.12 4.43 13.53 o -11 2 1 163.40 167.45 17.47 o -10 2 1 307.98 301.86 17.71 o -9 2 1 1143.62 1149.27 24.66 o -8 2 1 1568.99 1600.15 24.42 o -7 2 1 2494.13 2477.60 27.17 o -6 2 1 1139.80 1059.62 16.64 o -5 2 1 632.94 643.22 12.09 o -4 2 1 3075.25 2824.58 20.11 o -3 2 1 726.46 792.23 10.05 o -2 2 1 16888.04 16187.93 35.55 o -1 2 1 3.30 10.41 2.33 o 0 2 1 45514.36 40870.36 1560.89 o 1 2 1 79.22 88.21 2.75 o 2 2 1 5.85 47.88 4.43 o 3 2 1 7789.05 8066.55 29.44 o 4 2 1 3876.54 3683.96 22.98 o 5 2 1 4680.88 4508.75 28.85 o 6 2 1 8969.56 8872.79 44.76 o 7 2 1 5438.37 5242.69 39.26 o 8 2 1 1387.04 1333.35 23.34 o 9 2 1 28.61 46.56 12.09 o 10 2 1 40.23 50.15 13.05 o 11 2 1 122.98 130.82 15.92 o 12 2 1 142.25 131.78 18.31 o -12 3 1 68.88 66.67 16.40 o -11 3 1 24.34 35.79 14.48 o -10 3 1 197.85 195.81 16.16 o -9 3 1 304.09 315.86 15.92 o -8 3 1 0.53 9.10 9.46 o -7 3 1 1267.67 1207.08 20.35 o -6 3 1 131.20 134.29 9.22 o -5 3 1 5886.09 6024.39 34.11 o -4 3 1 2987.58 3092.69 22.02 o -3 3 1 998.03 945.20 11.37 o -2 3 1 507.91 584.21 8.50 o -1 3 1 8045.05 9508.64 179.18 o 0 3 1 2370.69 2597.93 38.06 o 1 3 1 22070.96 22362.40 237.17 o 2 3 1 16644.84 16931.93 41.29 o 3 3 1 5264.53 4980.93 25.25 o 4 3 1 14.07 18.67 5.51 o 5 3 1 8465.04 8434.96 40.58 o 6 3 1 27.50 17.24 9.46 o 7 3 1 1320.76 1283.92 21.42 o 8 3 1 577.89 589.48 17.36 o 9 3 1 17.94 16.52 12.21 o 10 3 1 218.78 230.64 17.36 o 11 3 1 63.51 69.30 16.52 o -11 4 1 591.83 598.69 24.06 o -10 4 1 384.48 393.54 18.43 o -9 4 1 478.55 500.07 18.91 o -8 4 1 1143.76 1149.03 22.62 o -7 4 1 15.88 38.06 9.10 o -6 4 1 3082.47 3127.16 28.85 o -5 4 1 10522.99 10593.47 47.16 o -4 4 1 12243.82 11959.97 45.00 o -3 4 1 3529.09 3559.84 22.74 o -2 4 1 2300.72 2275.92 16.88 o -1 4 1 6.46 23.32 9.99 o 0 4 1 17654.67 17564.46 377.14 o 1 4 1 13030.30 13509.17 336.03 o 2 4 1 10148.76 10138.64 35.07 o 3 4 1 5825.40 5936.66 29.32 o 4 4 1 6152.19 6219.97 32.91 o 5 4 1 54.30 67.27 8.26 o 6 4 1 5256.48 5074.17 36.63 o 7 4 1 1645.17 1625.76 23.94 o 8 4 1 225.02 205.75 12.57 o 9 4 1 1007.24 1060.58 23.94 o 10 4 1 2.67 -1.44 13.05 o 11 4 1 885.53 884.63 28.61 o -11 5 1 2.16 13.17 13.05 o -10 5 1 485.84 487.62 19.99 o -9 5 1 154.10 149.01 13.64 o -8 5 1 1772.10 1795.84 28.49 o -7 5 1 722.16 772.72 18.31 o -6 5 1 4834.17 4894.75 37.22 o -5 5 1 2003.82 2084.41 24.06 o -4 5 1 4901.65 4649.03 30.76 o -3 5 1 0.30 6.82 5.98 o -2 5 1 994.43 917.55 12.69 o -1 5 1 313.50 355.41 6.22 o 0 5 1 40.53 55.79 11.79 o 1 5 1 47.48 51.08 5.69 o 2 5 1 3517.16 3356.61 22.74 o 3 5 1 6879.33 7090.84 35.07 o 4 5 1 4872.35 4751.96 31.60 o 5 5 1 1923.65 1898.17 22.86 o 6 5 1 2671.08 2745.70 28.49 o 7 5 1 4.10 -0.48 8.50 o 8 5 1 2.14 10.05 9.46 o 9 5 1 151.58 130.46 13.53 o 10 5 1 944.51 993.43 26.45 o 11 5 1 0.24 -2.63 13.41 o -11 6 1 206.78 203.00 18.31 o -10 6 1 29.81 52.07 13.05 o -9 6 1 550.04 577.87 20.11 o -8 6 1 8.92 7.78 10.41 o -7 6 1 1150.25 1131.68 22.62 o -6 6 1 974.59 930.95 19.99 o -5 6 1 4026.60 4119.75 34.11 o -4 6 1 2891.65 2840.86 26.69 o -3 6 1 6835.26 6627.27 36.39 o -2 6 1 495.32 509.16 11.25 o -1 6 1 106.44 118.20 11.79 o 0 6 1 1156.82 1176.17 10.66 o 1 6 1 5228.07 5345.32 61.94 o 2 6 1 6159.07 6101.83 33.39 o 3 6 1 334.37 322.93 10.77 o 4 6 1 1161.40 1170.81 17.95 o 5 6 1 3390.45 3394.67 30.88 o 6 6 1 374.61 396.30 14.60 o 7 6 1 19.40 27.29 9.58 o 8 6 1 34.63 50.99 10.05 o 9 6 1 512.90 566.14 19.63 o 10 6 1 68.53 81.87 13.88 o 11 6 1 388.65 464.28 22.38 o -10 7 1 153.34 141.71 17.00 o -9 7 1 195.03 224.06 15.80 o -8 7 1 63.36 70.14 12.69 o -7 7 1 1026.97 1059.86 22.38 o -6 7 1 942.35 938.61 20.71 o -5 7 1 5123.40 4908.04 39.50 o -4 7 1 3631.33 3637.88 31.48 o -3 7 1 2540.40 2484.06 24.54 o -2 7 1 1303.42 1324.86 17.71 o -1 7 1 7797.50 7789.38 130.76 o 0 7 1 1980.88 1929.60 14.64 o 1 7 1 9160.95 9171.33 32.56 o 2 7 1 8134.87 8086.30 42.13 o 3 7 1 4206.87 4249.26 32.32 o 4 7 1 795.77 780.74 16.52 o 5 7 1 2616.99 2553.36 29.32 o 6 7 1 220.99 217.96 13.41 o 7 7 1 580.13 589.00 19.03 o 8 7 1 464.37 456.74 18.55 o 9 7 1 22.38 31.12 12.33 o 10 7 1 407.13 435.08 21.42 o -10 8 1 56.73 63.80 15.44 o -9 8 1 43.30 39.50 14.84 o -8 8 1 268.04 262.72 16.64 o -7 8 1 0.01 -10.29 10.29 o -6 8 1 318.57 304.49 14.84 o -5 8 1 714.67 673.50 17.59 o -4 8 1 1071.65 1070.51 19.51 o -3 8 1 0.43 -1.80 7.30 o -2 8 1 482.57 505.33 13.17 o -1 8 1 187.18 170.95 15.32 o 0 8 1 1620.43 1627.52 32.44 o 1 8 1 1050.85 1067.99 21.66 o 2 8 1 1964.33 1976.93 23.58 o 3 8 1 1842.94 1874.84 23.82 o 4 8 1 1771.32 1722.83 24.30 o 5 8 1 495.92 468.83 15.92 o 6 8 1 1974.99 1950.12 29.92 o 7 8 1 20.14 1.32 12.81 o 8 8 1 223.70 242.01 16.40 o 9 8 1 29.38 47.88 14.84 o 10 8 1 55.70 63.44 15.68 o -9 9 1 193.26 246.32 18.19 o -8 9 1 1374.89 1436.05 31.36 o -7 9 1 884.99 888.22 23.94 o -6 9 1 354.43 301.38 15.92 o -5 9 1 1863.73 1842.88 27.65 o -4 9 1 41.73 41.41 9.46 o -3 9 1 1231.65 1203.37 20.95 o -2 9 1 252.89 214.84 11.73 o -1 9 1 1026.07 1010.60 13.20 o 0 9 1 178.01 221.52 9.81 o 1 9 1 3365.43 3338.06 70.50 o 2 9 1 119.68 99.70 10.05 o 3 9 1 2223.93 2204.10 27.65 o 4 9 1 2720.41 2589.99 31.48 o 5 9 1 2277.19 2323.44 31.84 o 6 9 1 2543.49 2561.26 35.79 o 7 9 1 542.37 545.67 20.59 o 8 9 1 469.48 514.91 22.26 o 9 9 1 46.42 66.31 15.68 o -9 10 1 552.44 524.01 24.18 o -8 10 1 269.54 262.00 19.15 o -7 10 1 601.03 618.80 22.98 o -6 10 1 540.12 554.29 19.51 o -5 10 1 1241.32 1281.05 25.97 o -4 10 1 323.92 380.50 15.56 o -3 10 1 116.19 96.35 11.37 o -2 10 1 1563.22 1456.99 24.90 o -1 10 1 6.93 13.41 7.02 o 0 10 1 546.18 540.34 18.25 o 1 10 1 30.00 32.19 7.23 o 2 10 1 634.03 640.70 17.83 o 3 10 1 798.54 825.87 19.87 o 4 10 1 1189.79 1175.12 23.70 o 5 10 1 587.41 613.18 19.75 o 6 10 1 551.58 582.89 20.59 o 7 10 1 1413.64 1438.56 30.52 o 8 10 1 371.95 387.44 20.59 o 9 10 1 260.42 266.79 19.51 o -8 11 1 587.44 639.75 25.49 o -7 11 1 0.30 -6.58 13.17 o -6 11 1 1258.16 1314.20 29.44 o -5 11 1 14.19 21.54 12.93 o -4 11 1 324.35 334.54 16.76 o -3 11 1 281.44 312.03 17.47 o -2 11 1 172.42 190.31 14.84 o -1 11 1 8.70 18.04 10.16 o 0 11 1 130.78 120.75 9.98 o 1 11 1 780.27 752.12 15.52 o 2 11 1 276.49 248.12 14.48 o 3 11 1 0.08 21.07 10.29 o 4 11 1 417.71 388.04 17.24 o 5 11 1 4.51 6.70 11.73 o 6 11 1 807.73 803.12 24.78 o 7 11 1 0.05 -1.68 13.05 o 8 11 1 258.73 266.67 19.15 o -7 12 1 270.10 310.72 19.63 o -6 12 1 422.73 412.21 21.90 o -5 12 1 478.53 501.86 21.19 o -4 12 1 655.51 625.98 22.50 o -3 12 1 183.59 155.72 15.56 o -2 12 1 1906.75 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