#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201487.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_2201487_Fobs loop_ _publ_author_name 'Vieille-Petit, Ludovic' 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; Bis[dichloro-\h^6^-indaneruthenium(II)] dichloroform solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m656 _journal_page_last m657 _journal_volume 58 _journal_year 2002 _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 99.793 _cell_angle_gamma 90.000 _cell_length_a 10.5187 _cell_length_b 11.6680 _cell_length_c 11.4020 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8096 _cod_data_source_file fl6003Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LVP003 EN P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.68 _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 1 0 0 21947.78 16870.02 570.10 o 2 0 0 5610.81 4887.19 145.82 o 3 0 0 2147.88 1777.95 47.58 o 4 0 0 3494.43 3102.79 72.35 o 5 0 0 21833.51 18767.49 372.48 o 6 0 0 38175.82 33135.50 603.73 o 7 0 0 5016.80 4561.89 55.30 o 8 0 0 7697.38 6840.80 281.28 o 9 0 0 1838.95 1741.33 47.68 o 10 0 0 328.85 385.91 82.76 o 11 0 0 987.61 1087.95 130.71 o 12 0 0 452.18 539.51 105.71 o 1 1 0 561.47 505.99 28.63 o 2 1 0 15552.01 13635.02 566.25 o 3 1 0 26.23 12.29 12.79 o 4 1 0 2807.54 2516.62 80.54 o 5 1 0 425.03 672.93 120.44 o 6 1 0 397.04 1433.52 445.36 o 7 1 0 487.19 460.22 28.11 o 8 1 0 4731.34 4636.97 301.54 o 9 1 0 297.95 341.44 34.04 o 10 1 0 396.65 404.19 30.50 o 11 1 0 18.01 19.31 33.17 o 12 1 0 0.68 60.56 43.72 o 0 2 0 25.27 31.96 23.34 o 1 2 0 6903.73 6796.87 210.07 o 2 2 0 5200.30 4983.79 227.38 o 3 2 0 10086.50 10132.27 229.96 o 4 2 0 895.80 816.73 27.55 o 5 2 0 5578.41 5417.82 297.65 o 6 2 0 233.76 238.34 19.05 o 7 2 0 154.00 186.25 35.79 o 8 2 0 64.84 34.21 21.38 o 9 2 0 1698.58 1680.02 36.23 o 10 2 0 116.64 103.91 28.19 o 11 2 0 1336.83 1368.15 76.17 o 12 2 0 6.34 -8.28 44.80 o 1 3 0 11207.11 11115.50 424.08 o 2 3 0 28596.39 26989.43 328.44 o 3 3 0 40691.93 42894.88 1197.35 o 4 3 0 37875.73 37367.52 1158.66 o 5 3 0 11040.76 10006.31 170.41 o 6 3 0 4267.31 4236.54 214.46 o 7 3 0 3018.45 3039.51 126.12 o 8 3 0 120.92 160.24 26.16 o 9 3 0 7588.76 7191.70 214.04 o 10 3 0 4588.39 4633.77 220.52 o 11 3 0 3739.41 4010.48 162.86 o 12 3 0 1979.57 2019.55 54.50 o 0 4 0 85.34 129.18 33.78 o 1 4 0 201.55 176.19 19.14 o 2 4 0 369.52 428.24 22.46 o 3 4 0 1730.68 1935.97 78.83 o 4 4 0 58.87 68.01 21.83 o 5 4 0 1821.63 1877.07 52.40 o 6 4 0 296.95 292.68 23.56 o 7 4 0 1365.69 1329.54 33.82 o 8 4 0 358.64 371.60 26.84 o 9 4 0 659.75 618.89 27.55 o 10 4 0 54.78 23.03 35.20 o 11 4 0 965.98 1043.63 52.15 o 12 4 0 499.33 392.43 62.08 o 1 5 0 660.43 629.79 39.42 o 2 5 0 4227.48 4354.23 183.66 o 3 5 0 54.86 111.37 23.68 o 4 5 0 6542.01 6326.28 87.89 o 5 5 0 1122.26 1099.22 24.77 o 6 5 0 205.31 198.88 20.22 o 7 5 0 2512.62 2399.20 68.79 o 8 5 0 264.45 298.21 28.31 o 9 5 0 1105.56 1108.92 41.90 o 10 5 0 1.57 -14.71 39.49 o 11 5 0 90.70 78.98 43.76 o 0 6 0 5677.50 5212.31 62.43 o 1 6 0 19240.70 19932.27 933.03 o 2 6 0 25618.16 25563.97 198.44 o 3 6 0 18.23 25.19 17.02 o 4 6 0 671.85 675.76 47.66 o 5 6 0 3101.95 3080.21 42.51 o 6 6 0 6635.69 6874.54 366.51 o 7 6 0 11887.38 11795.65 229.91 o 8 6 0 11806.46 11467.71 168.98 o 9 6 0 2033.11 2041.19 73.04 o 10 6 0 578.31 554.04 34.28 o 11 6 0 84.69 71.92 39.05 o 1 7 0 952.67 911.12 37.12 o 2 7 0 1593.66 1654.78 25.91 o 3 7 0 88.70 101.72 18.67 o 4 7 0 95.07 126.92 19.08 o 5 7 0 2805.13 2798.96 41.56 o 6 7 0 160.12 213.50 34.73 o 7 7 0 714.08 830.97 32.22 o 8 7 0 141.23 165.36 32.66 o 9 7 0 915.10 971.90 38.48 o 10 7 0 2683.63 2582.11 59.60 o 11 7 0 1540.63 1509.36 97.87 o 0 8 0 9477.69 9341.82 71.92 o 1 8 0 871.96 900.67 23.82 o 2 8 0 236.37 209.76 19.37 o 3 8 0 154.46 148.30 21.56 o 4 8 0 417.15 455.54 26.42 o 5 8 0 548.38 633.10 46.90 o 6 8 0 1184.19 1308.71 63.80 o 7 8 0 23.60 46.79 29.96 o 8 8 0 45.77 52.24 29.24 o 9 8 0 517.45 460.88 39.84 o 10 8 0 334.83 263.42 39.99 o 1 9 0 839.28 819.93 21.68 o 2 9 0 7710.22 7486.79 47.29 o 3 9 0 5628.74 5706.38 70.45 o 4 9 0 9000.95 9520.16 311.57 o 5 9 0 5124.78 5573.89 240.63 o 6 9 0 3418.60 3738.20 82.42 o 7 9 0 1530.10 1596.93 86.39 o 8 9 0 1886.02 1789.08 133.63 o 9 9 0 1884.02 1991.73 49.65 o 10 9 0 3912.18 183.25 95.52 o 0 10 0 470.52 492.34 65.96 o 1 10 0 309.62 321.27 25.12 o 2 10 0 84.96 93.87 21.99 o 3 10 0 618.93 625.90 24.42 o 4 10 0 41.49 17.97 26.15 o 5 10 0 137.31 128.49 29.60 o 6 10 0 1760.38 1745.15 32.87 o 7 10 0 806.83 823.47 39.98 o 8 10 0 451.39 464.82 42.06 o 9 10 0 1296.18 1355.17 53.02 o 1 11 0 134.01 116.70 29.00 o 2 11 0 57.11 70.67 32.97 o 3 11 0 630.70 616.31 32.73 o 4 11 0 448.18 424.31 29.68 o 5 11 0 52.95 22.70 36.09 o 6 11 0 348.08 314.79 35.55 o 7 11 0 732.61 686.75 42.77 o 8 11 0 108.06 110.17 55.97 o 0 12 0 1747.71 1701.78 43.78 o 1 12 0 6407.95 6293.08 162.17 o 2 12 0 434.18 427.44 26.90 o 3 12 0 2036.42 2165.14 41.79 o 4 12 0 215.08 242.57 32.22 o 5 12 0 2015.85 2000.96 47.24 o 6 12 0 1730.41 1780.81 46.98 o 1 13 0 130.94 82.79 35.26 o 2 13 0 40.54 -6.79 39.23 o 3 13 0 4127.39 4254.50 120.09 o 4 13 0 12.48 -5.57 43.11 o 5 13 0 1327.91 1277.90 42.36 o 0 14 0 543.51 483.61 73.82 o 1 14 0 552.42 482.46 43.10 o 2 14 0 30.25 -4.39 43.14 o -12 1 1 2878.91 2968.05 62.20 o -11 1 1 4054.42 4516.79 304.74 o -10 1 1 1532.64 1806.19 70.36 o -9 1 1 1681.20 1630.57 40.79 o -8 1 1 1212.15 1052.49 38.51 o -7 1 1 1769.52 1584.72 74.71 o -6 1 1 22621.35 19891.45 673.66 o -5 1 1 9703.04 9014.71 440.78 o -4 1 1 19340.37 17511.07 563.83 o -3 1 1 3230.20 2859.47 100.26 o -2 1 1 1481.82 1414.63 53.04 o -1 1 1 9555.27 9320.98 232.22 o 1 1 1 24368.16 25022.02 1031.57 o 2 1 1 27046.28 24593.42 1039.19 o 3 1 1 1577.71 1301.20 60.23 o 4 1 1 519.96 470.06 25.87 o 5 1 1 2195.93 1984.16 98.19 o 6 1 1 11.78 13.09 16.85 o 7 1 1 7068.52 6358.70 62.30 o 8 1 1 269.56 269.60 26.43 o 9 1 1 3469.28 3307.67 77.23 o 10 1 1 1763.83 1807.64 96.64 o 11 1 1 800.30 867.71 41.55 o 12 1 1 400.00 437.99 40.01 o -12 2 1 2.03 50.15 40.89 o -11 2 1 350.44 381.86 45.49 o -10 2 1 5718.64 5837.67 233.52 o -9 2 1 4053.44 3772.59 103.08 o -8 2 1 5777.80 5493.04 186.60 o -7 2 1 6534.74 6434.81 258.24 o -6 2 1 1956.76 1714.82 46.29 o -5 2 1 720.43 713.47 26.13 o -4 2 1 15095.96 13977.90 370.51 o -3 2 1 16599.50 16126.09 304.17 o -2 2 1 10216.97 9433.08 141.93 o -1 2 1 24489.55 23967.60 771.50 o 0 2 1 25653.29 23742.55 1403.97 o 1 2 1 1257.71 1211.56 88.36 o 2 2 1 682.33 691.00 24.76 o 3 2 1 3820.16 3854.40 125.92 o 4 2 1 4099.98 3826.96 118.05 o 5 2 1 19814.86 17364.12 326.97 o 6 2 1 2996.31 2823.34 92.52 o 7 2 1 690.32 598.69 23.23 o 8 2 1 1754.98 1667.05 46.68 o 9 2 1 387.54 353.83 25.60 o 10 2 1 1196.16 1223.95 34.43 o 11 2 1 3689.11 4170.95 244.93 o 12 2 1 354.59 326.05 40.46 o -12 3 1 21.37 14.54 40.65 o -11 3 1 214.32 201.49 33.53 o -10 3 1 815.35 867.40 35.58 o -9 3 1 68.41 33.17 25.65 o -8 3 1 6.37 13.14 25.08 o -7 3 1 786.47 737.83 34.15 o -6 3 1 739.82 715.60 25.10 o -5 3 1 454.28 414.08 20.93 o -4 3 1 2130.16 2147.80 73.21 o -3 3 1 11615.72 11662.37 114.89 o -2 3 1 2576.90 2543.07 117.54 o -1 3 1 379.08 417.25 19.88 o 0 3 1 5245.55 4939.90 66.89 o 1 3 1 447.22 400.23 17.79 o 2 3 1 3525.16 3975.54 76.44 o 3 3 1 13308.39 13386.99 562.66 o 4 3 1 3952.49 4089.75 77.26 o 5 3 1 2043.91 2032.74 107.20 o 6 3 1 79.58 88.89 21.14 o 7 3 1 2507.14 2332.79 54.35 o 8 3 1 1379.95 1356.52 60.48 o 9 3 1 1115.11 1112.62 58.07 o 10 3 1 6.66 13.93 29.63 o 11 3 1 685.59 650.80 35.62 o 12 3 1 51.75 30.17 42.25 o -12 4 1 1.65 68.65 37.96 o -11 4 1 728.19 690.44 32.66 o -10 4 1 1796.28 1743.53 66.46 o -9 4 1 2823.27 2803.78 165.81 o -8 4 1 12605.04 11644.43 205.82 o -7 4 1 2198.61 2151.40 35.88 o -6 4 1 3752.85 3845.48 108.45 o -5 4 1 3642.71 3512.55 68.58 o -4 4 1 7927.71 8284.93 400.23 o -3 4 1 9204.25 9559.53 224.17 o -2 4 1 62342.02 62846.81 1068.39 o -1 4 1 3.45 59.02 31.14 o 0 4 1 5272.69 5363.47 48.42 o 1 4 1 4550.85 4854.34 44.82 o 2 4 1 23.21 48.52 19.08 o 3 4 1 10370.48 10350.97 493.07 o 4 4 1 7306.87 7238.88 374.24 o 5 4 1 466.52 479.39 24.41 o 6 4 1 6216.44 6040.80 209.82 o 7 4 1 497.70 475.92 22.94 o 8 4 1 118.79 126.71 30.74 o 9 4 1 286.42 286.50 30.75 o 10 4 1 6.00 -2.86 29.85 o 11 4 1 1520.93 1510.43 65.91 o 12 4 1 2304.40 2359.41 102.89 o -12 5 1 1782.99 1860.26 56.00 o -11 5 1 2007.48 2051.63 40.75 o -10 5 1 2561.53 2644.17 69.46 o -9 5 1 401.66 418.86 31.08 o -8 5 1 572.88 525.13 31.89 o -7 5 1 1459.16 1351.41 26.81 o -6 5 1 4274.03 4371.41 264.78 o -5 5 1 9589.61 9987.47 382.30 o -4 5 1 12912.33 13122.08 554.96 o -3 5 1 409.79 461.91 23.95 o -2 5 1 2446.46 2420.28 115.26 o -1 5 1 628.40 644.20 34.63 o 0 5 1 10986.45 10504.83 78.69 o 1 5 1 4898.81 4565.53 188.82 o 2 5 1 9360.23 8876.40 93.18 o 3 5 1 3810.14 3867.86 37.23 o 4 5 1 12908.31 13161.95 180.04 o 5 5 1 137.46 152.05 21.36 o 6 5 1 3827.19 3909.12 201.57 o 7 5 1 828.49 830.07 36.70 o 8 5 1 6299.65 6443.04 296.81 o 9 5 1 2969.28 3224.72 155.48 o 10 5 1 2079.80 2004.14 39.28 o 11 5 1 347.30 319.87 39.78 o -11 6 1 2877.86 2995.14 107.86 o -10 6 1 0.19 -10.75 30.93 o -9 6 1 442.04 491.58 33.33 o -8 6 1 605.15 659.57 53.54 o -7 6 1 1843.12 1869.84 38.53 o -6 6 1 11.31 49.85 23.96 o -5 6 1 1047.41 1066.93 48.68 o -4 6 1 477.86 472.64 25.99 o -3 6 1 2.67 22.90 19.48 o -2 6 1 190.71 214.69 18.08 o -1 6 1 106.34 84.51 24.01 o 0 6 1 335.57 354.95 23.46 o 1 6 1 553.11 483.33 22.27 o 2 6 1 0.14 -2.12 20.69 o 3 6 1 507.68 562.85 28.41 o 4 6 1 6949.81 7450.77 263.61 o 5 6 1 296.37 331.99 36.01 o 6 6 1 1792.82 1794.15 67.18 o 7 6 1 196.16 174.90 24.88 o 8 6 1 414.15 451.34 28.31 o 9 6 1 14.24 3.09 31.95 o 10 6 1 2045.60 2110.93 40.31 o 11 6 1 6.24 -33.46 41.92 o -11 7 1 1276.96 1300.32 66.91 o -10 7 1 114.10 119.95 33.29 o -9 7 1 1135.39 1079.22 53.54 o -8 7 1 2212.38 2282.66 44.90 o -7 7 1 1445.61 1485.94 31.92 o -6 7 1 7702.08 8024.70 328.75 o -5 7 1 3354.67 3362.76 56.75 o -4 7 1 3201.81 3325.07 117.82 o -3 7 1 2944.80 2903.37 31.56 o -2 7 1 886.17 966.22 25.74 o -1 7 1 1820.87 1933.85 103.29 o 0 7 1 3324.57 3183.70 150.78 o 1 7 1 13394.96 13203.32 177.83 o 2 7 1 4434.28 4417.79 53.69 o 3 7 1 3232.04 3285.23 42.25 o 4 7 1 654.22 629.89 23.42 o 5 7 1 572.36 520.31 23.00 o 6 7 1 6.67 -0.08 28.39 o 7 7 1 5371.02 5827.39 260.76 o 8 7 1 1641.77 1687.48 37.63 o 9 7 1 5349.17 5224.31 157.24 o 10 7 1 334.32 322.75 45.37 o -10 8 1 1567.34 1668.25 45.14 o -9 8 1 3216.32 3326.52 57.46 o -8 8 1 1258.21 1311.58 63.87 o -7 8 1 2890.00 3186.70 105.30 o -6 8 1 154.95 140.39 23.23 o -5 8 1 2.91 20.10 26.42 o -4 8 1 66.50 56.78 21.67 o -3 8 1 1261.20 1237.74 23.76 o -2 8 1 2949.88 2967.92 42.25 o -1 8 1 12867.31 12244.93 284.54 o 0 8 1 1230.82 1196.12 45.34 o 1 8 1 10112.37 10471.08 260.07 o 2 8 1 185.22 194.22 18.90 o 3 8 1 3104.77 3150.61 31.91 o 4 8 1 2372.76 2810.06 111.92 o 5 8 1 8504.79 9118.70 432.58 o 6 8 1 4391.30 4493.56 194.49 o 7 8 1 4205.36 4344.72 97.56 o 8 8 1 0.56 -15.38 27.46 o 9 8 1 431.21 406.87 39.28 o 10 8 1 1426.15 1421.91 43.01 o -10 9 1 89.29 119.26 64.16 o -9 9 1 933.99 959.61 40.71 o -8 9 1 258.76 284.01 35.46 o -7 9 1 234.60 248.19 29.81 o -6 9 1 6.74 7.52 27.13 o -5 9 1 2711.35 2592.02 34.03 o -4 9 1 2390.26 2308.00 30.93 o -3 9 1 18.28 12.79 22.15 o -2 9 1 284.31 275.90 20.51 o -1 9 1 920.13 877.54 22.62 o 0 9 1 911.15 839.23 45.78 o 1 9 1 5903.59 5870.91 149.10 o 2 9 1 1147.46 1110.75 29.79 o 3 9 1 1035.97 1071.01 27.25 o 4 9 1 226.54 269.15 30.22 o 5 9 1 408.36 404.22 28.70 o 6 9 1 2803.26 2973.09 59.66 o 7 9 1 132.02 123.96 30.01 o 8 9 1 731.49 713.69 37.32 o 9 9 1 645.76 671.69 46.16 o -9 10 1 1156.34 1160.47 43.18 o -8 10 1 644.77 638.86 41.68 o -7 10 1 0.46 4.98 31.78 o -6 10 1 14.62 9.54 33.47 o -5 10 1 0.44 -8.76 30.82 o -4 10 1 848.14 841.42 24.99 o -3 10 1 1671.01 1630.19 29.69 o -2 10 1 2066.50 2219.80 69.08 o -1 10 1 2487.13 2846.97 118.81 o 0 10 1 5325.97 5289.40 138.25 o 1 10 1 32.93 65.02 25.20 o 2 10 1 0.21 -5.86 23.80 o 3 10 1 1486.81 1578.68 48.69 o 4 10 1 6443.86 7165.78 336.26 o 5 10 1 5437.92 6158.02 268.96 o 6 10 1 3105.67 3242.73 61.41 o 7 10 1 542.00 496.04 43.04 o 8 10 1 52.64 53.26 44.93 o 9 10 1 490.56 185.54 94.93 o -8 11 1 6.38 -9.62 39.75 o -7 11 1 2121.88 2055.31 45.51 o -6 11 1 523.12 536.19 35.40 o -5 11 1 1994.05 1967.46 48.90 o -4 11 1 1398.02 1399.19 39.47 o -3 11 1 4324.78 4529.16 48.49 o -2 11 1 130.72 143.73 26.31 o -1 11 1 13.18 9.81 26.94 o 0 11 1 333.45 329.90 27.81 o 1 11 1 2350.13 2484.84 33.94 o 2 11 1 6345.56 7279.10 401.34 o 3 11 1 8177.16 8347.17 143.70 o 4 11 1 375.40 395.76 28.04 o 5 11 1 1006.71 1071.66 40.87 o 6 11 1 698.98 670.98 35.05 o 7 11 1 2389.79 2649.32 108.63 o -7 12 1 104.44 128.95 61.97 o -6 12 1 1.53 -2.00 40.13 o -5 12 1 118.35 96.38 31.84 o -4 12 1 955.09 959.46 46.76 o -3 12 1 1777.10 1765.19 54.84 o -2 12 1 40.13 5.62 34.16 o -1 12 1 1554.57 1491.58 30.33 o 0 12 1 128.29 74.70 27.56 o 1 12 1 0.33 37.10 25.49 o 2 12 1 940.57 993.17 37.59 o 3 12 1 154.61 157.22 34.22 o 4 12 1 689.46 664.59 34.08 o 5 12 1 878.32 999.41 42.94 o 6 12 1 257.56 256.95 54.35 o -5 13 1 909.07 906.80 66.84 o -4 13 1 194.41 200.41 37.17 o -3 13 1 29.33 73.30 38.31 o -2 13 1 73.40 57.15 30.97 o -1 13 1 141.12 36.59 35.57 o 0 13 1 1017.84 976.38 42.39 o 1 13 1 1260.93 1238.80 51.60 o 2 13 1 2773.49 2634.67 39.25 o 3 13 1 1823.91 1840.48 44.83 o 4 13 1 682.12 645.32 42.35 o 5 13 1 153.05 216.93 88.95 o -2 14 1 1416.43 1301.22 46.84 o -1 14 1 2442.75 2252.92 82.76 o 0 14 1 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