#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201642.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_2201642_Fobs loop_ _publ_author_name 'Cabort, Amel' 'Therrien, Bruno' 'Bernauer, Klaus' 'S\"uss-Fink, Georg' _publ_section_title ; [2,6-Bis(3,4-dihydro-2H-pyrrol-5-yl)pyridine]trichlororhodium(III) dibenzene solvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m564 _journal_page_last m565 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.120 _cell_angle_gamma 90.000 _cell_length_a 11.4340 _cell_length_b 10.6300 _cell_length_c 20.9480 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8145 _[local]_cod_data_source_file tk6079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MONO013 IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 560.01 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 16571.88 14157.34 626.42 o 6 0 0 28918.73 25371.68 1317.07 o 8 0 0 13630.79 12457.76 830.16 o 10 0 0 5681.59 5667.42 423.77 o 12 0 0 16392.81 17125.41 1509.32 o 1 1 0 10261.82 10889.07 189.61 o 3 1 0 1064.72 1076.44 77.60 o 5 1 0 372.51 400.45 67.10 o 7 1 0 662.48 630.65 70.90 o 9 1 0 884.03 878.68 70.81 o 11 1 0 631.92 659.26 93.53 o 13 1 0 283.59 182.19 129.03 o 0 2 0 5882.27 6541.67 187.52 o 2 2 0 2911.24 3462.17 101.57 o 4 2 0 1282.56 1136.22 69.86 o 6 2 0 31615.27 30859.90 1803.69 o 8 2 0 4572.62 4404.79 161.96 o 10 2 0 215.53 263.81 82.63 o 12 2 0 4754.18 4881.12 219.95 o 1 3 0 42029.44 45726.20 368.65 o 3 3 0 9863.02 10183.22 140.19 o 5 3 0 3334.43 3096.08 78.07 o 7 3 0 11805.73 11422.28 541.59 o 9 3 0 1118.42 1204.55 88.04 o 11 3 0 2930.70 3009.04 114.80 o 13 3 0 428.02 427.20 130.09 o 0 4 0 69146.05 70340.05 1910.80 o 2 4 0 8977.04 9071.20 104.02 o 4 4 0 5694.64 5377.63 146.16 o 6 4 0 20329.16 20450.38 405.42 o 8 4 0 3404.48 3452.89 130.09 o 10 4 0 3871.97 4176.73 105.91 o 12 4 0 8584.28 8677.64 417.24 o 1 5 0 15611.25 15723.45 321.20 o 3 5 0 52.80 43.78 59.92 o 5 5 0 1390.75 1316.53 63.35 o 7 5 0 5585.31 5584.52 89.22 o 9 5 0 816.87 840.56 71.38 o 11 5 0 4424.74 4719.80 167.04 o 0 6 0 5386.21 5660.70 121.61 o 2 6 0 2444.94 2407.41 74.28 o 4 6 0 1131.03 1207.85 56.06 o 6 6 0 14788.30 15147.72 290.17 o 8 6 0 2751.62 2913.94 95.56 o 10 6 0 793.58 797.55 83.96 o 12 6 0 1072.00 1108.46 138.79 o 1 7 0 6784.11 6954.08 135.71 o 3 7 0 309.85 357.86 66.13 o 5 7 0 11491.53 11659.59 248.41 o 7 7 0 16442.65 17275.27 310.42 o 9 7 0 1769.69 1790.03 96.68 o 11 7 0 630.94 792.67 125.95 o 0 8 0 249.30 294.73 68.99 o 2 8 0 1505.32 1483.88 62.70 o 4 8 0 924.16 946.96 69.94 o 6 8 0 794.69 792.26 62.30 o 8 8 0 1160.01 1109.82 94.31 o 10 8 0 39.18 -52.35 114.14 o 1 9 0 23325.34 22416.93 772.13 o 3 9 0 6720.00 6606.95 225.09 o 5 9 0 7570.72 7690.55 316.37 o 7 9 0 8338.88 8431.56 288.54 o 9 9 0 1316.45 1289.23 117.09 o 0 10 0 214.35 221.06 115.29 o 2 10 0 319.89 289.74 63.16 o 4 10 0 621.56 654.86 81.38 o 6 10 0 2.22 -49.19 89.09 o 8 10 0 188.74 118.76 100.26 o 1 11 0 3433.93 3387.87 151.22 o 3 11 0 1518.93 1540.12 88.38 o 5 11 0 7513.97 7659.17 326.34 o 7 11 0 4315.22 4327.35 156.27 o 0 12 0 4095.18 3930.47 309.14 o 2 12 0 1135.89 1045.51 108.08 o 4 12 0 968.04 864.82 101.58 o 1 13 0 3976.10 3878.34 219.96 o -13 1 1 3961.34 4239.12 165.25 o -11 1 1 2318.84 2399.50 97.80 o -9 1 1 2082.51 2049.08 79.93 o -7 1 1 37573.37 36605.36 2096.57 o -5 1 1 14070.45 13404.05 512.72 o -3 1 1 3329.48 3146.34 105.25 o -1 1 1 55154.65 61643.81 1776.45 o 1 1 1 63440.94 67553.67 584.19 o 3 1 1 3455.56 3732.25 90.55 o 5 1 1 34904.66 32330.75 501.14 o 7 1 1 19529.33 17832.31 390.14 o 9 1 1 4014.58 4108.94 174.25 o 11 1 1 10276.31 10465.89 340.63 o 13 1 1 2976.64 3125.29 229.97 o -12 2 1 111.54 84.88 91.91 o -10 2 1 388.33 436.52 76.59 o -8 2 1 4024.90 4227.85 148.46 o -6 2 1 3580.52 3552.80 211.19 o -4 2 1 1276.26 1343.85 77.17 o -2 2 1 6885.68 7747.16 129.69 o 0 2 1 9149.96 9859.89 153.25 o 2 2 1 300.44 366.75 65.65 o 4 2 1 191.75 179.24 54.14 o 6 2 1 523.73 496.22 74.33 o 8 2 1 966.21 1024.72 56.50 o 10 2 1 438.27 425.94 83.64 o 12 2 1 656.88 647.74 89.49 o -13 3 1 2119.80 2283.40 172.91 o -11 3 1 3218.08 3251.24 148.08 o -9 3 1 612.50 637.48 77.57 o -7 3 1 8903.70 8315.11 337.87 o -5 3 1 629.25 492.66 68.13 o -3 3 1 2693.33 3043.07 78.36 o -1 3 1 14029.74 14661.00 146.40 o 1 3 1 16429.96 17668.64 222.88 o 3 3 1 2251.66 2289.13 70.64 o 5 3 1 10467.49 10511.81 187.12 o 7 3 1 2019.65 1941.01 101.66 o 9 3 1 826.37 817.07 85.12 o 11 3 1 5626.05 5894.63 173.34 o 13 3 1 2223.78 2327.16 148.56 o -12 4 1 3074.17 3415.22 203.04 o -10 4 1 741.12 805.59 85.70 o -8 4 1 3000.73 2928.86 84.16 o -6 4 1 7799.94 7662.68 140.73 o -4 4 1 1490.80 1455.82 74.84 o -2 4 1 34174.90 34798.76 565.53 o 0 4 1 20328.55 20423.81 340.70 o 2 4 1 327.35 477.27 55.82 o 4 4 1 6522.30 6276.21 88.19 o 6 4 1 8450.10 8313.45 167.62 o 8 4 1 4811.61 4939.34 196.88 o 10 4 1 1705.86 1752.25 103.56 o 12 4 1 4165.55 4228.69 229.88 o -11 5 1 2315.64 2628.37 147.35 o -9 5 1 4239.70 4525.14 146.01 o -7 5 1 10366.77 10611.99 151.61 o -5 5 1 19371.05 20885.85 340.75 o -3 5 1 9784.40 10090.56 252.83 o -1 5 1 42381.16 41968.00 1152.38 o 1 5 1 24438.47 25434.71 422.74 o 3 5 1 1161.37 1070.11 64.03 o 5 5 1 19789.80 19580.40 261.79 o 7 5 1 11511.08 11484.32 254.25 o 9 5 1 2311.44 2315.24 82.24 o 11 5 1 3332.86 3551.89 131.38 o -12 6 1 2315.79 2278.08 132.09 o -10 6 1 164.87 208.23 101.68 o -8 6 1 10658.89 11235.58 232.06 o -6 6 1 5720.47 5845.69 100.82 o -4 6 1 927.21 1010.14 55.84 o -2 6 1 105.89 76.48 59.33 o 0 6 1 21542.20 22302.82 459.60 o 2 6 1 1742.94 1908.65 63.52 o 4 6 1 5953.09 6003.27 85.19 o 6 6 1 5500.08 5600.98 85.96 o 8 6 1 55.27 53.45 75.12 o 10 6 1 925.02 945.36 96.99 o 12 6 1 2132.90 2122.02 127.20 o -11 7 1 32.19 -13.98 98.38 o -9 7 1 52.25 69.72 101.86 o -7 7 1 9.94 20.08 85.76 o -5 7 1 485.01 487.36 53.10 o -3 7 1 65.75 133.60 54.24 o -1 7 1 2913.76 2872.21 64.69 o 1 7 1 50.06 51.64 59.53 o 3 7 1 822.63 853.33 61.37 o 5 7 1 311.48 316.11 61.57 o 7 7 1 347.95 372.79 74.83 o 9 7 1 665.14 604.80 83.11 o 11 7 1 725.32 703.37 112.12 o -10 8 1 31.34 6.09 101.91 o -8 8 1 3688.85 3953.63 181.27 o -6 8 1 10513.61 11071.70 315.12 o -4 8 1 936.23 999.66 71.53 o -2 8 1 19638.50 18935.77 474.25 o 0 8 1 22912.62 22184.34 651.57 o 2 8 1 2837.30 2699.16 101.95 o 4 8 1 2273.94 2305.77 92.58 o 6 8 1 6472.28 6547.89 140.78 o 8 8 1 1141.15 1188.28 103.61 o 10 8 1 1802.75 1861.43 108.61 o -9 9 1 1106.07 1061.18 126.10 o -7 9 1 105.81 124.21 77.07 o -5 9 1 2840.43 3035.03 86.60 o -3 9 1 1259.16 1337.02 71.66 o -1 9 1 37.34 75.54 64.06 o 1 9 1 75.72 38.89 73.37 o 3 9 1 803.54 908.08 76.54 o 5 9 1 2772.96 2762.40 73.43 o 7 9 1 1173.03 1216.60 79.23 o 9 9 1 229.56 250.69 101.17 o -8 10 1 4673.53 4694.45 366.42 o -6 10 1 6941.29 7101.51 287.27 o -4 10 1 2000.21 2137.30 112.10 o -2 10 1 7731.20 7819.55 326.70 o 0 10 1 5459.47 5598.37 215.08 o 2 10 1 1726.12 1631.53 105.40 o 4 10 1 8609.20 8350.58 203.57 o 6 10 1 14652.65 13728.10 412.79 o 8 10 1 1375.76 1273.41 104.09 o -7 11 1 173.95 112.91 94.07 o -5 11 1 29.68 58.51 119.16 o -3 11 1 636.54 588.10 88.02 o -1 11 1 8.91 34.44 80.63 o 1 11 1 62.43 43.92 73.70 o 3 11 1 54.46 -58.84 79.78 o 5 11 1 64.95 120.91 107.57 o 7 11 1 181.25 157.69 115.19 o -4 12 1 351.11 226.09 97.56 o -2 12 1 2416.47 2363.64 112.01 o 0 12 1 3087.39 2943.38 143.75 o 2 12 1 895.22 716.20 105.83 o 4 12 1 1951.05 1647.28 109.92 o -1 13 1 4525.33 4342.04 227.11 o 1 13 1 1659.61 1544.18 209.64 o -12 0 2 6530.31 7330.03 398.23 o -10 0 2 3177.65 3417.51 285.26 o -8 0 2 40439.30 39053.71 3887.07 o -6 0 2 50920.98 47105.83 5144.16 o -4 0 2 12812.53 11268.23 937.22 o 2 0 2 20396.10 17795.15 279.56 o 4 0 2 25727.00 22280.85 1484.86 o 6 0 2 34883.80 30504.48 1404.09 o 8 0 2 3705.00 3421.40 116.23 o 10 0 2 10174.11 10304.66 546.73 o 12 0 2 9570.62 9775.49 1049.28 o -13 1 2 962.48 901.50 131.82 o -11 1 2 0.09 -1.47 82.99 o -9 1 2 5.30 12.86 66.09 o -7 1 2 559.15 580.94 82.74 o -5 1 2 4926.68 5091.29 186.64 o -3 1 2 259.54 260.71 67.04 o -1 1 2 94.77 115.40 98.32 o 1 1 2 20772.11 19960.92 566.87 o 3 1 2 7424.38 7386.17 127.78 o 5 1 2 801.12 817.48 84.46 o 7 1 2 372.83 384.64 67.79 o 9 1 2 721.41 786.52 78.83 o 11 1 2 688.99 611.77 103.47 o 13 1 2 0.79 -37.89 127.05 o -12 2 2 1112.11 1193.43 109.67 o -10 2 2 2584.40 2644.52 98.75 o -8 2 2 8875.67 8801.56 112.93 o -6 2 2 8829.91 8567.37 429.70 o -4 2 2 1198.52 1323.19 79.46 o -2 2 2 36029.71 40405.61 291.10 o 0 2 2 77237.45 84532.55 1590.37 o 2 2 2 5579.13 5313.80 95.06 o 4 2 2 11030.08 10026.71 157.59 o 6 2 2 8424.88 7982.76 386.45 o 8 2 2 837.09 850.41 77.81 o 10 2 2 4772.20 4630.01 216.13 o 12 2 2 10160.77 10182.32 317.65 o -13 3 2 1404.52 1726.34 140.17 o -11 3 2 859.93 1044.89 122.82 o -9 3 2 1543.68 1654.20 91.10 o -7 3 2 14979.11 15242.28 688.52 o -5 3 2 37.85 48.27 58.24 o -3 3 2 14.95 27.36 64.68 o -1 3 2 7654.37 8420.64 107.12 o 1 3 2 964.64 1161.70 62.37 o 3 3 2 766.09 724.00 55.05 o 5 3 2 6158.36 5989.78 98.82 o 7 3 2 8.67 1.47 51.46 o 9 3 2 879.19 940.56 84.97 o 11 3 2 1913.76 2102.91 97.78 o 13 3 2 679.69 735.65 143.83 o -12 4 2 1721.77 1961.98 131.51 o -10 4 2 1027.96 1036.74 88.29 o -8 4 2 11643.48 11518.75 539.64 o -6 4 2 12230.78 12979.04 354.15 o -4 4 2 12123.20 12618.34 257.96 o -2 4 2 27400.11 27431.25 301.37 o 0 4 2 32092.79 32821.22 412.61 o 2 4 2 6737.46 7025.10 101.15 o 4 4 2 16939.29 17144.90 307.00 o 6 4 2 23996.70 23797.46 540.07 o 8 4 2 1309.02 1419.74 73.32 o 10 4 2 3216.36 3513.37 125.21 o 12 4 2 3791.87 3841.91 239.62 o -11 5 2 190.57 203.71 87.41 o -9 5 2 1734.96 1775.93 91.99 o -7 5 2 15787.18 16103.01 382.87 o -5 5 2 930.65 1034.58 67.39 o -3 5 2 13350.02 14501.00 220.75 o -1 5 2 36740.70 37431.72 661.66 o 1 5 2 20178.71 21667.85 370.86 o 3 5 2 10213.20 10770.74 179.85 o 5 5 2 25701.46 25931.49 190.18 o 7 5 2 1597.59 1645.61 67.64 o 9 5 2 1941.13 1985.63 81.90 o 11 5 2 5819.11 6193.88 143.12 o -12 6 2 1556.55 1528.69 112.56 o -10 6 2 545.64 553.54 91.40 o -8 6 2 6913.04 7275.67 190.80 o -6 6 2 8833.35 8969.72 99.06 o -4 6 2 7789.04 8214.52 134.29 o -2 6 2 4996.80 4724.61 125.89 o 0 6 2 4877.04 4576.30 122.24 o 2 6 2 2133.99 2002.52 65.47 o 4 6 2 5378.55 5019.23 123.39 o 6 6 2 12728.37 12787.94 123.29 o 8 6 2 2858.59 3086.07 85.61 o 10 6 2 2753.62 2771.80 103.58 o 12 6 2 1967.32 1885.59 124.71 o -11 7 2 93.70 125.09 121.82 o -9 7 2 2316.32 2529.60 129.87 o -7 7 2 18997.86 19376.52 676.17 o -5 7 2 944.90 1000.56 65.06 o -3 7 2 1108.33 1117.73 64.95 o -1 7 2 19584.99 19320.34 382.87 o 1 7 2 3610.83 3772.58 102.04 o 3 7 2 443.72 455.84 53.70 o 5 7 2 7956.34 8045.30 97.72 o 7 7 2 1611.05 1761.78 81.65 o 9 7 2 3510.17 3686.72 89.60 o 11 7 2 5425.81 5443.49 379.94 o -10 8 2 732.69 525.73 125.96 o -8 8 2 227.40 213.88 82.10 o -6 8 2 1523.08 1522.05 75.19 o -4 8 2 52.07 87.20 82.41 o -2 8 2 81.02 97.23 55.73 o 0 8 2 286.39 335.33 56.10 o 2 8 2 1388.31 1311.35 70.56 o 4 8 2 432.65 504.64 68.40 o 6 8 2 62.48 18.93 73.97 o 8 8 2 395.74 263.47 90.75 o 10 8 2 195.37 151.66 114.41 o -9 9 2 5186.74 5218.21 203.07 o -7 9 2 16649.85 17331.33 632.12 o -5 9 2 7502.58 7398.64 203.82 o -3 9 2 6747.14 6596.08 178.48 o -1 9 2 23110.35 23354.82 604.89 o 1 9 2 683.94 658.68 60.05 o 3 9 2 8609.07 8579.49 307.94 o 5 9 2 20896.30 19969.23 521.25 o 7 9 2 6691.74 6851.49 226.73 o 9 9 2 1948.66 2024.25 128.19 o -8 10 2 73.84 91.40 110.21 o -6 10 2 31.43 3.45 88.70 o -4 10 2 3551.82 3625.72 112.77 o -2 10 2 621.14 617.18 76.51 o 0 10 2 720.06 684.47 64.50 o 2 10 2 2882.77 2873.82 156.91 o 4 10 2 1489.92 1430.47 90.36 o 6 10 2 1992.69 1859.34 80.75 o 8 10 2 207.93 107.77 108.40 o -7 11 2 2932.77 2914.58 204.30 o -5 11 2 177.49 239.43 95.56 o -3 11 2 2423.68 2358.09 87.36 o -1 11 2 10675.81 10124.41 593.53 o 1 11 2 981.85 893.01 71.00 o 3 11 2 1339.77 1159.24 76.94 o 5 11 2 5478.66 5287.57 171.23 o 7 11 2 466.08 481.51 113.63 o -4 12 2 702.73 662.99 98.00 o -2 12 2 1910.67 1806.61 102.95 o 0 12 2 1513.43 1415.85 100.78 o 2 12 2 204.81 154.15 88.14 o 4 12 2 2198.01 1874.42 101.13 o -13 1 3 5268.59 5656.37 241.11 o -11 1 3 267.41 273.22 93.17 o -9 1 3 15088.44 14368.60 691.61 o -7 1 3 36507.20 37775.94 880.94 o -5 1 3 6687.34 6680.50 156.36 o -3 1 3 25758.53 28384.64 685.94 o -1 1 3 17016.19 19263.82 251.15 o 1 1 3 29002.38 27524.87 784.19 o 3 1 3 19050.12 17446.31 230.30 o 5 1 3 27887.74 24505.06 246.25 o 7 1 3 2038.68 1932.37 62.22 o 9 1 3 7715.37 7385.07 214.41 o 11 1 3 10736.05 10723.18 269.74 o 13 1 3 916.47 1046.78 116.39 o -12 2 3 75.03 58.79 106.46 o -10 2 3 50.42 71.29 90.45 o -8 2 3 1943.76 2042.01 84.18 o -6 2 3 5604.63 6035.92 308.82 o -4 2 3 87.71 137.79 62.71 o -2 2 3 5904.38 6514.64 119.15 o 0 2 3 1795.18 2064.49 82.34 o 2 2 3 153.55 167.28 50.97 o 4 2 3 1.92 14.02 56.73 o 6 2 3 905.70 848.13 54.04 o 8 2 3 201.16 209.70 53.36 o 10 2 3 2307.14 2228.03 94.88 o 12 2 3 27.43 -38.99 112.43 o -13 3 3 1020.99 1150.35 141.23 o -11 3 3 28.92 8.44 116.28 o -9 3 3 4857.92 4969.58 113.52 o -7 3 3 2075.89 1932.78 98.87 o -5 3 3 7.24 17.39 60.19 o -3 3 3 11269.68 11510.27 203.31 o -1 3 3 23269.44 24638.79 287.00 o 1 3 3 1716.92 2074.66 66.76 o 3 3 3 1339.80 1190.18 60.20 o 5 3 3 11276.97 10757.00 150.65 o 7 3 3 219.63 232.22 58.27 o 9 3 3 599.95 582.62 76.51 o 11 3 3 3275.58 3190.99 91.26 o 13 3 3 936.12 908.81 174.44 o -12 4 3 11.45 23.15 147.29 o -10 4 3 2744.20 2680.61 111.71 o -8 4 3 11635.80 11352.71 421.86 o -6 4 3 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