#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205947.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_2205947_Fobs loop_ _publ_author_name 'Canivet, J\'er\^ome' 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; Di-\m-chloro-bis[(\h^6^-benzene)chlororuthenium(II)] chloroform disolvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1090 _journal_page_last m1091 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.312 _cell_angle_beta 69.676 _cell_angle_gamma 86.164 _cell_length_a 7.9951 _cell_length_b 8.1835 _cell_length_c 9.6545 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.8134 _[local]_cod_data_source_file hb6194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JC50403 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.75 _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, -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 1 0 0 3796.29 3824.76 71.65 o 2 0 0 1782.89 1956.86 21.52 o 3 0 0 3241.15 3352.52 23.22 o 4 0 0 7.97 10.74 5.87 o 5 0 0 1733.72 1744.83 37.79 o 6 0 0 721.24 720.64 23.06 o 7 0 0 828.46 872.17 41.71 o 8 0 0 192.79 196.97 17.18 o 9 0 0 31.42 39.19 20.68 o -9 1 0 486.09 491.73 24.05 o -8 1 0 45.79 42.44 11.44 o -7 1 0 157.52 167.14 10.05 o -6 1 0 98.21 109.82 6.06 o -5 1 0 1.88 2.33 4.35 o -4 1 0 7193.03 7416.07 68.70 o -3 1 0 502.60 493.40 18.65 o -2 1 0 866.31 880.10 26.99 o -1 1 0 3411.50 3427.01 136.91 o 0 1 0 5283.10 4821.09 74.10 o 2 1 0 1689.47 1703.85 30.83 o 3 1 0 396.92 406.93 11.25 o 4 1 0 8406.76 8928.79 210.03 o 5 1 0 2252.21 2221.77 75.57 o 6 1 0 1095.17 1089.65 30.43 o 7 1 0 167.85 169.70 15.21 o 8 1 0 78.67 96.18 24.98 o -9 2 0 512.92 548.90 28.46 o -8 2 0 1630.39 1636.10 130.04 o -7 2 0 1401.78 1445.69 55.29 o -6 2 0 49.98 42.74 4.32 o -5 2 0 73.42 71.99 5.87 o -4 2 0 889.98 963.07 40.73 o -3 2 0 2656.31 2618.40 171.76 o -2 2 0 9159.63 9254.00 533.43 o -1 2 0 37.67 35.00 6.35 o 0 2 0 7984.42 8158.71 78.03 o 1 2 0 5032.76 4427.60 685.06 o 2 2 0 209.37 250.74 11.44 o 3 2 0 159.59 155.36 16.19 o 4 2 0 1506.18 1537.65 42.41 o 5 2 0 222.07 222.15 13.74 o 6 2 0 1480.64 1547.73 89.80 o -8 3 0 724.99 758.41 39.85 o -7 3 0 379.63 398.50 23.59 o -6 3 0 1353.90 1428.27 27.48 o -5 3 0 350.69 389.01 8.65 o -4 3 0 2984.23 3126.85 177.15 o -3 3 0 15032.96 14866.84 434.79 o -2 3 0 1616.58 1598.58 56.43 o -1 3 0 269.81 292.17 8.65 o 0 3 0 2485.33 2589.88 42.69 o 1 3 0 17.64 12.71 6.05 o 2 3 0 3926.77 3903.77 80.48 o 3 3 0 547.70 546.54 27.48 o 4 3 0 298.68 326.80 12.49 o 5 3 0 556.41 568.59 13.31 o -8 4 0 169.65 152.89 10.23 o -7 4 0 1382.91 1385.18 27.97 o -6 4 0 53.19 65.86 8.17 o -5 4 0 150.58 143.65 7.07 o -4 4 0 1570.00 1634.35 44.17 o -3 4 0 3445.98 3499.13 132.99 o -2 4 0 6383.80 6515.30 152.62 o -1 4 0 48.17 56.92 6.57 o 0 4 0 1122.94 1216.62 56.92 o 1 4 0 4093.68 3886.22 216.90 o 2 4 0 2102.79 2054.91 143.78 o 3 4 0 2604.71 2832.13 45.15 o 4 4 0 184.89 174.47 9.35 o 5 4 0 108.36 112.25 9.35 o 6 4 0 133.63 137.45 18.38 o -8 5 0 16.76 27.76 11.04 o -7 5 0 940.61 973.83 39.75 o -6 5 0 965.60 973.80 11.44 o -5 5 0 202.70 210.34 10.05 o -4 5 0 413.43 414.29 7.63 o -3 5 0 1362.89 1412.19 12.76 o -2 5 0 1934.88 1993.66 33.86 o -1 5 0 3.22 4.55 6.57 o 0 5 0 356.68 421.49 11.78 o 1 5 0 2352.29 2289.83 30.92 o 2 5 0 571.02 523.17 53.49 o 3 5 0 1484.79 1481.99 15.92 o 4 5 0 758.18 745.44 13.19 o 5 5 0 82.16 85.39 9.35 o 6 5 0 892.35 1011.92 42.69 o -7 6 0 677.62 625.64 16.68 o -6 6 0 3245.99 3210.27 19.28 o -5 6 0 937.52 960.10 11.74 o -4 6 0 84.04 86.47 9.72 o -3 6 0 2491.64 2395.73 40.24 o -2 6 0 223.01 225.79 6.57 o -1 6 0 164.56 162.58 6.84 o 0 6 0 9.75 5.40 6.94 o 1 6 0 272.58 264.85 8.94 o 2 6 0 633.35 615.21 66.74 o 3 6 0 259.27 262.27 9.20 o 4 6 0 767.27 774.52 14.11 o 5 6 0 77.76 73.82 9.72 o 6 6 0 46.99 49.17 13.52 o -6 7 0 1173.64 1113.45 40.24 o -5 7 0 1106.22 1081.61 13.67 o -4 7 0 175.01 168.83 7.63 o -3 7 0 304.84 302.88 10.41 o -2 7 0 2287.98 2301.58 63.30 o -1 7 0 1008.20 1035.82 39.26 o 0 7 0 943.73 960.59 12.76 o 1 7 0 2.42 5.09 7.26 o 2 7 0 57.84 45.15 10.53 o 3 7 0 15.63 17.58 7.43 o 4 7 0 461.81 499.85 14.62 o 5 7 0 789.54 883.63 25.03 o -5 8 0 952.36 955.73 16.19 o -4 8 0 96.69 75.34 9.35 o -3 8 0 643.95 634.73 10.74 o -2 8 0 1704.91 1627.82 57.42 o -1 8 0 234.05 248.80 9.72 o 0 8 0 641.07 632.01 24.05 o 1 8 0 461.29 462.97 10.98 o 2 8 0 122.95 105.96 18.65 o 3 8 0 627.28 608.08 13.20 o 4 8 0 1129.22 1283.34 20.27 o -3 9 0 0.45 4.65 10.34 o -2 9 0 1.78 1.04 11.59 o -1 9 0 684.27 668.52 25.03 o 0 9 0 458.34 469.63 32.88 o 1 9 0 101.62 83.93 14.86 o 2 9 0 175.79 160.96 20.61 o 0 -9 1 43.53 46.78 11.26 o 1 -9 1 273.85 281.39 15.97 o 2 -9 1 539.20 522.14 16.68 o -3 -8 1 359.84 403.42 22.08 o -2 -8 1 676.76 610.95 96.18 o -1 -8 1 608.09 612.82 15.25 o 0 -8 1 103.18 95.82 11.10 o 1 -8 1 710.43 727.61 13.74 o 2 -8 1 1503.80 1499.79 28.95 o 3 -8 1 2011.24 1982.96 92.26 o 4 -8 1 138.55 123.70 9.02 o 5 -8 1 27.30 14.72 15.70 o -5 -7 1 10.46 2.94 21.59 o -4 -7 1 80.61 80.05 12.70 o -3 -7 1 336.13 347.26 14.23 o -2 -7 1 331.36 326.50 52.51 o -1 -7 1 1373.56 1377.06 30.43 o 0 -7 1 72.15 74.20 11.29 o 1 -7 1 569.00 584.72 12.27 o 2 -7 1 1791.55 1786.84 13.88 o 3 -7 1 1102.82 1061.88 42.20 o 4 -7 1 961.79 994.80 20.12 o 5 -7 1 39.45 31.56 8.65 o 6 -7 1 127.05 116.79 12.26 o -5 -6 1 1403.65 1553.29 23.06 o -4 -6 1 330.43 321.89 11.55 o -3 -6 1 5.96 9.88 9.96 o -2 -6 1 855.86 796.25 105.51 o -1 -6 1 863.91 799.84 10.85 o 0 -6 1 345.37 336.89 21.10 o 1 -6 1 135.65 122.87 8.34 o 2 -6 1 90.84 89.90 6.57 o 3 -6 1 1765.99 1715.44 12.82 o 4 -6 1 475.38 497.94 9.64 o 5 -6 1 26.78 26.23 8.83 o 6 -6 1 334.21 348.94 10.05 o 7 -6 1 240.08 247.67 19.14 o -5 -5 1 988.27 1075.52 26.01 o -4 -5 1 703.85 732.25 14.52 o -3 -5 1 425.97 431.91 14.23 o -2 -5 1 828.29 740.53 109.92 o -1 -5 1 5783.72 5527.44 51.04 o 0 -5 1 5735.31 5767.98 192.37 o 1 -5 1 28.14 24.95 6.57 o 2 -5 1 320.65 314.67 17.18 o 3 -5 1 546.50 594.41 8.49 o 4 -5 1 2.11 13.20 6.13 o 5 -5 1 299.73 315.30 10.05 o 6 -5 1 152.86 159.32 10.05 o 7 -5 1 0.90 -5.25 9.90 o 8 -5 1 409.71 410.82 19.07 o -4 -4 1 2970.23 2814.59 30.43 o -3 -4 1 304.05 327.27 11.78 o -2 -4 1 2227.78 2010.72 282.17 o -1 -4 1 7163.80 7044.77 103.54 o 0 -4 1 1428.31 1411.38 80.48 o 1 -4 1 2731.48 2830.46 118.76 o 2 -4 1 1.15 0.49 4.86 o 3 -4 1 689.21 713.95 8.65 o 4 -4 1 4185.06 4331.40 103.54 o 5 -4 1 399.75 423.41 8.34 o 6 -4 1 808.44 825.49 13.74 o 7 -4 1 7.47 10.67 7.57 o 8 -4 1 121.97 118.60 8.84 o -4 -3 1 430.00 457.44 18.30 o -3 -3 1 1582.52 1524.93 20.79 o -2 -3 1 207.35 226.24 15.70 o -1 -3 1 2853.34 2750.44 143.29 o 0 -3 1 10221.01 9599.23 562.38 o 1 -3 1 821.14 894.24 37.30 o 2 -3 1 690.99 677.88 9.35 o 3 -3 1 4403.40 4478.76 225.25 o 4 -3 1 332.68 367.33 27.97 o 5 -3 1 952.30 991.81 58.89 o 6 -3 1 2473.37 2587.65 15.96 o 7 -3 1 1065.95 1067.85 53.66 o 8 -3 1 222.10 221.58 8.75 o 9 -3 1 769.40 764.73 52.01 o -3 -2 1 7503.50 8234.47 106.98 o -2 -2 1 822.65 834.97 17.91 o -1 -2 1 2007.47 2061.94 116.79 o 0 -2 1 101.86 94.99 7.26 o 1 -2 1 216.18 296.15 7.26 o 2 -2 1 3624.30 3675.67 153.11 o 3 -2 1 1.46 3.93 3.77 o 4 -2 1 1594.65 1647.93 68.21 o 5 -2 1 2455.20 2521.72 48.58 o 6 -2 1 211.20 226.16 9.39 o 7 -2 1 417.07 406.16 8.37 o 8 -2 1 16.16 16.68 6.25 o 9 -2 1 424.73 421.99 28.46 o -1 -1 1 2.68 10.62 7.54 o 0 -1 1 4592.77 4482.41 111.40 o 2 -1 1 203.46 273.17 8.24 o 3 -1 1 924.65 954.44 12.13 o 4 -1 1 90.43 82.87 3.97 o 5 -1 1 472.95 509.14 7.93 o 6 -1 1 1908.91 1884.50 12.62 o 7 -1 1 1252.81 1296.20 38.77 o 8 -1 1 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4.91 9.74 o 4 8 1 0.17 6.06 13.20 o 5 8 1 657.48 718.43 27.48 o -3 9 1 324.41 312.65 13.07 o -2 9 1 209.40 187.92 13.41 o -1 9 1 0.69 6.76 9.20 o 0 9 1 19.63 10.22 13.20 o 1 9 1 880.71 895.61 52.02 o 2 9 1 623.27 563.69 39.75 o 3 9 1 168.10 157.73 13.86 o -2 -8 2 884.66 844.48 163.90 o -1 -8 2 834.95 823.79 31.41 o 0 -8 2 1247.57 1289.45 46.62 o 1 -8 2 0.07 2.64 8.71 o 2 -8 2 162.88 167.01 9.20 o 3 -8 2 449.87 439.97 10.34 o 4 -8 2 114.74 97.84 10.34 o -4 -7 2 790.78 938.11 27.97 o -3 -7 2 23.04 17.67 9.88 o -2 -7 2 559.39 543.82 105.02 o -1 -7 2 576.09 585.71 12.89 o 0 -7 2 11.41 11.86 9.32 o 1 -7 2 21.73 23.67 6.38 o 2 -7 2 13.67 15.07 6.84 o 3 -7 2 119.45 114.44 8.17 o 4 -7 2 1797.47 1838.69 25.03 o 5 -7 2 769.66 806.67 11.78 o 6 -7 2 383.11 378.85 11.80 o -5 -6 2 562.23 437.06 193.23 o -4 -6 2 875.93 972.85 18.15 o -3 -6 2 438.17 464.24 12.26 o -2 -6 2 568.80 529.59 98.15 o -1 -6 2 246.13 249.29 10.70 o 0 -6 2 1977.16 2007.32 169.30 o 1 -6 2 227.48 244.16 8.49 o 2 -6 2 408.60 408.73 15.21 o 3 -6 2 64.06 56.92 7.07 o 4 -6 2 0.37 2.94 6.25 o 5 -6 2 303.27 305.86 7.96 o 6 -6 2 1457.89 1590.99 59.87 o 7 -6 2 117.54 104.31 10.74 o -4 -5 2 2745.74 2791.80 33.86 o -3 -5 2 1724.27 1800.50 42.20 o -2 -5 2 222.16 176.76 33.37 o -1 -5 2 20.37 18.02 6.23 o 0 -5 2 940.92 998.38 77.04 o 1 -5 2 371.82 387.09 26.99 o 2 -5 2 3699.33 3580.19 101.58 o 3 -5 2 941.48 931.67 15.70 o 4 -5 2 2.25 2.94 5.80 o 5 -5 2 1424.90 1504.97 31.41 o 6 -5 2 378.56 390.23 8.90 o 7 -5 2 458.85 461.76 11.31 o 8 -5 2 38.70 30.30 8.26 o -4 -4 2 685.80 754.50 26.08 o -3 -4 2 68.73 70.80 8.90 o -2 -4 2 953.57 823.69 111.89 o -1 -4 2 0.02 5.99 6.57 o 0 -4 2 2848.99 2820.58 192.37 o 1 -4 2 5981.83 5887.36 276.28 o 2 -4 2 1228.29 1265.46 24.54 o 3 -4 2 1201.27 1210.72 26.50 o 4 -4 2 15.49 25.52 6.94 o 5 -4 2 202.54 209.05 5.87 o 6 -4 2 3161.60 3208.15 97.16 o 7 -4 2 1905.95 1870.01 121.84 o 8 -4 2 131.38 117.79 7.57 o -3 -3 2 909.38 950.11 15.73 o -2 -3 2 22.40 47.10 14.23 o -1 -3 2 447.44 517.74 30.92 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5 1 11 345.77 371.74 17.29 o 1 2 11 4.45 6.67 7.12 o 2 2 11 517.39 530.11 9.09 o 3 2 11 254.67 228.93 9.60 o 4 2 11 197.48 179.76 15.46 o 5 2 11 2384.04 2438.53 85.00 o 6 2 11 1042.92 1004.44 18.60 o 0 3 11 10.78 20.52 10.74 o 1 3 11 510.85 552.27 13.88 o 2 3 11 582.64 576.83 10.74 o 3 3 11 2.42 9.87 11.44 o 4 3 11 21.51 14.50 6.41 o 5 3 11 77.98 73.85 8.08 o 6 3 11 753.12 800.39 10.75 o 0 4 11 29.66 30.92 15.27 o 1 4 11 6.51 14.72 12.49 o 2 4 11 774.96 752.43 11.44 o 3 4 11 2329.95 2384.52 15.92 o 4 4 11 482.28 486.37 24.54 o 5 4 11 75.91 77.23 9.90 o 6 4 11 899.10 911.04 15.96 o 1 5 11 487.68 483.52 31.90 o 2 5 11 1391.63 1428.86 37.30 o 3 5 11 777.53 799.29 16.68 o 4 5 11 768.91 803.50 43.68 o 5 5 11 0.22 -3.66 11.31 o 6 5 11 281.92 241.44 15.70 o 1 6 11 13.70 21.90 12.33 o 2 6 11 595.47 606.83 14.34 o 3 6 11 683.49 775.98 15.21 o 4 6 11 552.81 580.88 13.80 o 5 6 11 0.01 8.04 14.52 o