#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010989.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_2010989_Fobs loop_ _publ_author_name 'Feher, Frank J.' 'Baldwin, Richard K.' 'Ziller, Joseph W.' _publ_section_title ; (\h^6^-Hexamethylbenzene)(mesidine)ditriflatoruthenium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 633 _journal_page_last 634 _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 109.430 _cell_angle_gamma 90.000 _cell_length_a 13.9497 _cell_length_b 14.7055 _cell_length_c 14.0490 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file da1103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fjf17 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.95 _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 23872.76 25211.12 86.18 o 4 0 0 9866.74 10719.58 80.01 o 6 0 0 8358.71 8563.78 92.14 o 8 0 0 19089.60 19630.43 161.88 o 10 0 0 16500.56 16619.05 171.96 o 12 0 0 3874.13 3721.53 96.60 o 14 0 0 2943.10 3151.15 99.04 o 16 0 0 403.88 410.74 55.72 o 1 1 0 2977.09 2948.90 26.63 o 2 1 0 3034.06 3265.00 34.71 o 3 1 0 115.32 94.55 16.91 o 4 1 0 378.73 386.46 21.30 o 5 1 0 8430.49 8703.09 84.70 o 6 1 0 480.20 410.23 26.31 o 7 1 0 1088.34 1196.16 41.98 o 8 1 0 6197.39 6601.35 94.96 o 9 1 0 1064.60 1102.57 48.24 o 10 1 0 3262.90 3137.48 78.41 o 11 1 0 1.96 -39.44 39.44 o 12 1 0 2952.06 2918.51 87.15 o 13 1 0 20.15 34.43 45.07 o 14 1 0 21.80 90.15 45.70 o 15 1 0 55.16 25.04 53.84 o 16 1 0 1564.51 1642.46 83.31 o 17 1 0 0.01 -18.15 56.34 o 0 2 0 40174.20 39226.80 104.74 o 1 2 0 5771.51 6366.92 45.81 o 2 2 0 18140.92 19310.96 90.37 o 3 2 0 1876.58 1986.92 35.79 o 4 2 0 10175.39 9759.26 83.11 o 5 2 0 6357.41 7294.36 80.06 o 6 2 0 13825.66 14197.04 121.11 o 7 2 0 488.15 469.70 30.69 o 8 2 0 5218.52 5209.96 87.35 o 9 2 0 1599.00 1714.58 57.65 o 10 2 0 5978.96 6044.30 107.43 o 11 2 0 887.78 801.69 50.73 o 12 2 0 87.99 100.17 38.81 o 13 2 0 0.74 -45.07 45.07 o 14 2 0 7632.91 7841.10 150.13 o 15 2 0 222.59 155.89 39.44 o 16 2 0 1205.87 1127.38 78.92 o 1 3 0 397.20 443.58 20.05 o 2 3 0 1380.62 1520.49 33.26 o 3 3 0 1112.82 1155.62 32.61 o 4 3 0 2343.85 2314.70 45.20 o 5 3 0 2498.26 2525.61 50.21 o 6 3 0 10800.10 11153.28 109.35 o 7 3 0 918.70 778.71 34.46 o 8 3 0 11223.94 11347.25 129.35 o 9 3 0 1739.88 1888.29 60.16 o 10 3 0 251.64 211.63 34.44 o 11 3 0 201.24 204.10 33.81 o 12 3 0 2515.46 2563.64 82.11 o 13 3 0 23.77 6.26 46.33 o 14 3 0 0.18 24.41 47.58 o 15 3 0 131.18 93.28 56.97 o 16 3 0 2012.43 1978.55 92.10 o 0 4 0 12517.79 12739.38 84.30 o 1 4 0 4481.79 4753.29 55.48 o 2 4 0 234.99 189.12 18.16 o 3 4 0 4054.58 4036.27 56.63 o 4 4 0 26097.37 26368.12 153.83 o 5 4 0 10154.87 10271.23 104.29 o 6 4 0 4545.05 4475.63 74.78 o 7 4 0 1370.09 1357.99 46.37 o 8 4 0 993.44 891.43 42.60 o 9 4 0 1964.65 1994.42 63.93 o 10 4 0 3121.13 2974.50 79.02 o 11 4 0 227.59 151.52 34.44 o 12 4 0 59.92 90.78 48.20 o 13 4 0 847.26 975.10 63.88 o 14 4 0 1831.30 1887.71 80.19 o 15 4 0 1128.29 1124.23 69.52 o 16 4 0 144.10 128.34 53.21 o 1 5 0 256.64 274.91 19.41 o 2 5 0 22707.02 22260.19 135.63 o 3 5 0 1581.33 1604.12 40.76 o 4 5 0 7274.66 7272.45 85.74 o 5 5 0 151.10 156.53 22.54 o 6 5 0 10555.04 10799.72 116.15 o 7 5 0 1436.43 1443.84 50.13 o 8 5 0 10944.63 10808.98 131.77 o 9 5 0 194.89 250.44 42.57 o 10 5 0 309.32 242.94 36.94 o 11 5 0 170.15 175.93 34.43 o 12 5 0 4628.76 4775.28 114.19 o 13 5 0 4.04 -7.51 43.82 o 14 5 0 40.46 -51.96 51.96 o 15 5 0 42.97 34.43 50.08 o 16 5 0 2083.44 2155.89 97.11 o 0 6 0 6534.14 6390.49 74.40 o 1 6 0 3380.72 3425.44 56.55 o 2 6 0 31939.03 33617.89 180.29 o 3 6 0 842.90 754.34 33.83 o 4 6 0 2529.94 2435.00 55.84 o 5 6 0 1348.06 1394.41 45.12 o 6 6 0 371.41 293.68 28.80 o 7 6 0 131.44 172.17 29.43 o 8 6 0 5194.23 5341.53 96.09 o 9 6 0 4119.04 3977.14 89.73 o 10 6 0 8971.48 8782.52 140.90 o 11 6 0 1659.06 1664.10 68.29 o 12 6 0 209.74 209.11 34.43 o 13 6 0 3.68 -41.32 48.20 o 14 6 0 724.83 624.33 57.61 o 15 6 0 856.94 952.51 70.14 o 16 6 0 9.57 -56.34 59.47 o 1 7 0 545.72 563.70 30.06 o 2 7 0 8102.83 7579.26 93.32 o 3 7 0 1587.84 1523.91 45.13 o 4 7 0 1934.72 1976.88 53.29 o 5 7 0 39.12 32.55 33.81 o 6 7 0 8729.09 8602.03 115.25 o 7 7 0 734.02 735.29 43.84 o 8 7 0 2934.63 2832.03 77.13 o 9 7 0 1.12 31.30 39.44 o 10 7 0 696.61 676.97 49.47 o 11 7 0 2.27 14.40 45.70 o 12 7 0 5690.94 5863.59 128.67 o 13 7 0 284.45 304.28 42.57 o 14 7 0 74.77 119.57 55.09 o 15 7 0 120.66 114.57 40.69 o 0 8 0 2277.92 2664.34 58.33 o 1 8 0 7142.21 7587.53 97.60 o 2 8 0 213.19 281.13 25.67 o 3 8 0 2589.91 2734.22 63.98 o 4 8 0 11135.90 11114.23 125.58 o 5 8 0 596.38 637.55 38.20 o 6 8 0 799.53 714.03 45.72 o 7 8 0 14.32 10.64 38.19 o 8 8 0 8.35 -4.38 40.69 o 9 8 0 1451.03 1450.98 63.90 o 10 8 0 307.81 243.56 37.57 o 11 8 0 741.81 750.24 56.36 o 12 8 0 119.08 93.91 33.18 o 13 8 0 50.14 35.06 48.83 o 14 8 0 626.94 596.75 65.12 o 15 8 0 226.09 348.72 58.23 o 1 9 0 5.70 7.51 30.05 o 2 9 0 14295.24 14004.75 141.03 o 3 9 0 2837.57 2697.19 67.12 o 4 9 0 873.79 829.96 41.97 o 5 9 0 98.81 152.13 32.56 o 6 9 0 3810.74 3904.63 87.22 o 7 9 0 3735.49 3427.20 87.20 o 8 9 0 4440.06 4425.84 101.03 o 9 9 0 148.08 179.68 32.56 o 10 9 0 107.29 80.76 46.95 o 11 9 0 6173.93 6234.56 136.23 o 12 9 0 4395.72 4441.34 120.43 o 13 9 0 1521.80 1552.26 80.18 o 14 9 0 319.00 268.60 54.47 o 15 9 0 172.78 186.57 52.59 o 0 10 0 1688.19 1489.10 53.27 o 1 10 0 3146.21 3241.40 75.28 o 2 10 0 1.51 -18.15 35.06 o 3 10 0 1822.52 1593.19 59.54 o 4 10 0 3488.78 3433.54 81.56 o 5 10 0 2207.52 2176.99 68.32 o 6 10 0 4040.65 4126.69 94.74 o 7 10 0 91.99 118.32 33.81 o 8 10 0 1.15 -22.54 40.69 o 9 10 0 381.66 369.42 45.71 o 10 10 0 765.15 713.29 56.99 o 11 10 0 217.49 215.37 46.96 o 12 10 0 212.76 210.36 40.69 o 13 10 0 146.01 109.56 63.23 o 14 10 0 585.56 629.92 64.49 o 1 11 0 3034.70 2946.47 76.52 o 2 11 0 4586.28 4552.38 94.16 o 3 11 0 8455.15 8229.53 124.57 o 4 11 0 1060.14 1091.19 53.24 o 5 11 0 9.01 70.74 51.96 o 6 11 0 499.01 458.37 40.70 o 7 11 0 7670.19 7591.13 133.86 o 8 11 0 324.40 387.57 45.71 o 9 11 0 446.89 449.58 48.21 o 10 11 0 563.37 582.97 50.09 o 11 11 0 1741.79 1659.57 83.32 o 12 11 0 3045.69 2940.97 102.17 o 13 11 0 1474.57 1581.00 90.83 o 0 12 0 5591.91 5675.82 108.64 o 1 12 0 4969.16 4952.46 101.70 o 2 12 0 2642.56 2509.64 75.23 o 3 12 0 208.02 191.58 30.68 o 4 12 0 1874.89 1724.53 70.81 o 5 12 0 96.31 54.47 41.32 o 6 12 0 374.54 375.06 42.58 o 7 12 0 353.86 350.63 50.09 o 8 12 0 4173.13 4247.63 112.27 o 9 12 0 1404.67 1436.37 75.17 o 10 12 0 4421.20 4629.45 124.19 o 11 12 0 619.58 629.94 60.11 o 12 12 0 177.83 195.33 60.10 o 13 12 0 11.38 39.44 57.59 o 1 13 0 1304.86 1260.41 60.77 o 2 13 0 486.17 524.11 44.46 o 3 13 0 515.52 670.64 45.71 o 4 13 0 1208.92 1171.37 60.76 o 5 13 0 179.17 246.67 44.45 o 6 13 0 268.04 216.00 36.31 o 7 13 0 7186.68 7024.50 143.20 o 8 13 0 187.14 185.32 48.21 o 9 13 0 1166.04 1098.59 72.65 o 10 13 0 80.59 120.83 32.55 o 11 13 0 1425.76 1515.84 82.06 o 12 13 0 383.10 387.56 53.85 o 0 14 0 65.06 89.52 45.70 o 1 14 0 1983.43 2041.56 75.20 o 2 14 0 144.98 153.39 36.31 o 3 14 0 632.21 596.78 48.22 o 4 14 0 5529.63 5360.78 125.53 o 5 14 0 2008.34 2162.40 80.83 o 6 14 0 2203.12 2279.10 89.61 o 7 14 0 0.13 11.89 47.58 o 8 14 0 158.94 155.26 41.32 o 9 14 0 2716.65 2621.59 101.53 o 10 14 0 305.16 387.55 55.72 o 11 14 0 722.65 603.65 60.74 o 1 15 0 2904.06 2728.10 93.40 o 2 15 0 22.11 30.05 48.20 o 3 15 0 2310.59 2303.67 85.85 o 4 15 0 68.29 70.74 50.71 o 5 15 0 19.65 41.94 47.58 o 6 15 0 76.90 150.88 43.82 o 7 15 0 2334.82 2525.96 98.38 o 8 15 0 41.06 -24.42 55.72 o 9 15 0 224.02 247.30 50.71 o 10 15 0 28.35 0.00 58.22 o 0 16 0 972.96 1062.81 64.51 o 1 16 0 2337.35 2368.16 88.99 o 2 16 0 336.76 298.66 58.85 o 3 16 0 773.16 727.68 61.37 o 4 16 0 887.80 968.19 67.64 o 5 16 0 4783.05 4826.26 128.59 o 6 16 0 75.02 84.52 55.09 o 7 16 0 197.28 181.56 44.45 o 8 16 0 526.66 584.82 63.24 o 9 16 0 1602.84 1591.70 93.96 o 1 17 0 1214.57 1288.38 76.41 o 2 17 0 75.24 227.88 71.37 o 3 17 0 1639.71 1884.34 84.57 o 4 17 0 29.51 130.21 43.20 o 5 17 0 5.85 54.46 53.21 o 6 17 0 105.86 132.10 82.01 o 7 17 0 936.38 938.12 77.03 o 0 18 0 314.46 460.18 56.35 o 1 18 0 5007.81 5508.70 145.53 o 2 18 0 40.86 62.60 56.97 o 3 18 0 0.46 11.27 51.33 o 4 18 0 51.60 -33.81 60.10 o 5 18 0 910.42 900.53 84.54 o 1 19 0 47.45 -51.96 70.74 o -17 0 1 1006.40 1224.98 81.41 o -15 0 1 1130.49 1093.56 68.27 o -13 0 1 3285.70 3228.52 94.05 o -11 0 1 0.96 -5.01 41.32 o -9 0 1 15766.57 16663.29 156.92 o -7 0 1 11024.95 11986.63 114.40 o -5 0 1 7571.01 7047.92 74.55 o -3 0 1 24946.13 25482.06 104.52 o 1 0 1 42164.45 40795.40 99.97 o 3 0 1 134650.41 129153.47 279.28 o 5 0 1 3119.42 2932.76 51.51 o 7 0 1 47921.95 49041.68 241.66 o 9 0 1 4278.50 4429.27 87.88 o 11 0 1 1635.11 1778.83 67.04 o 13 0 1 27.53 71.37 43.20 o 15 0 1 6920.65 7283.93 155.70 o -17 1 1 40.91 216.61 49.46 o -16 1 1 27.22 -55.09 55.09 o -15 1 1 3246.31 3269.24 105.94 o -14 1 1 124.42 133.98 40.69 o -13 1 1 717.41 750.23 48.22 o -12 1 1 692.92 680.73 46.97 o -11 1 1 9590.20 9677.63 139.73 o -10 1 1 808.29 700.87 42.59 o -9 1 1 3820.97 3937.86 79.08 o -8 1 1 2353.24 2431.44 58.95 o -7 1 1 1434.96 1414.06 42.62 o -6 1 1 0.54 -6.26 25.04 o -5 1 1 1012.19 798.52 28.83 o -4 1 1 1656.34 1841.30 36.40 o -3 1 1 3682.86 3920.62 44.14 o -2 1 1 26.82 31.93 10.64 o -1 1 1 65861.22 62058.82 125.23 o 0 1 1 7951.24 8616.12 132.05 o 1 1 1 12860.19 13351.03 61.17 o 2 1 1 1409.36 1443.64 27.00 o 3 1 1 6752.46 7222.43 63.29 o 4 1 1 5234.29 5558.76 62.39 o 5 1 1 6916.37 6855.00 79.46 o 6 1 1 310.75 341.28 26.30 o 7 1 1 5988.15 6293.74 87.43 o 8 1 1 420.53 330.64 29.43 o 9 1 1 10233.66 10242.71 129.17 o 10 1 1 1034.28 1089.93 53.87 o 11 1 1 390.36 332.49 38.82 o 12 1 1 2580.71 2622.62 83.99 o 13 1 1 1112.62 1178.15 65.77 o 14 1 1 133.93 145.87 48.21 o 15 1 1 473.26 552.88 65.12 o 16 1 1 24.93 21.28 57.59 o -17 2 1 2376.79 2626.69 107.77 o -16 2 1 78.11 71.37 45.70 o -15 2 1 480.57 489.02 56.35 o -14 2 1 1628.77 1501.05 73.92 o -13 2 1 1269.20 1261.58 66.40 o -12 2 1 93.34 30.05 43.82 o -11 2 1 763.16 679.52 45.09 o -10 2 1 263.41 219.14 28.80 o -9 2 1 10270.34 10540.90 128.59 o -8 2 1 1141.37 1397.22 48.87 o -7 2 1 9028.10 9431.64 105.97 o -6 2 1 4869.05 4767.13 69.19 o -5 2 1 6800.92 6529.86 73.82 o -4 2 1 4436.07 4370.74 55.43 o -3 2 1 50119.82 49696.11 164.86 o -2 2 1 471.19 458.73 19.43 o -1 2 1 8143.13 8730.03 53.74 o 0 2 1 5780.30 6030.76 46.13 o 1 2 1 110502.93 98252.80 207.63 o 2 2 1 5.92 11.89 22.54 o 3 2 1 2261.83 2178.38 38.94 o 4 2 1 2698.82 2890.45 48.36 o 5 2 1 969.92 664.87 29.45 o 6 2 1 6853.73 6570.89 84.40 o 7 2 1 6881.33 6992.94 95.66 o 8 2 1 6782.13 7372.77 103.78 o 9 2 1 11266.57 11551.60 139.33 o 10 2 1 742.33 769.71 44.47 o 11 2 1 4807.66 5027.20 106.69 o 12 2 1 570.32 522.87 45.71 o 13 2 1 509.52 409.51 43.21 o 14 2 1 509.06 529.10 51.35 o 15 2 1 2685.57 2723.70 102.78 o 16 2 1 5.64 10.02 53.84 o -17 3 1 942.24 1074.01 78.28 o -16 3 1 88.40 71.99 54.47 o -15 3 1 5898.51 5948.26 139.95 o -14 3 1 887.20 847.34 58.87 o -13 3 1 1195.01 1305.37 66.40 o -12 3 1 407.95 405.75 40.07 o -11 3 1 3799.57 3922.69 92.84 o -10 3 1 248.37 232.91 38.19 o -9 3 1 128.61 167.79 28.17 o -8 3 1 242.35 305.55 27.55 o -7 3 1 9935.09 9673.14 107.91 o -6 3 1 165.45 123.34 21.29 o -5 3 1 12111.49 12178.01 104.63 o -4 3 1 1390.09 1253.60 33.86 o -3 3 1 1037.12 1060.24 30.72 o -2 3 1 1003.06 912.47 26.97 o -1 3 1 2292.39 2305.45 35.22 o 0 3 1 20.10 -10.68 18.47 o 1 3 1 603.38 543.99 22.56 o 2 3 1 919.53 893.38 28.21 o 3 3 1 41466.56 41637.55 175.50 o 4 3 1 1278.39 1260.75 36.36 o 5 3 1 7787.69 7821.30 88.94 o 6 3 1 369.32 351.93 25.05 o 7 3 1 5388.18 5582.90 88.63 o 8 3 1 783.84 660.80 39.46 o 9 3 1 5087.92 5047.72 93.57 o 10 3 1 568.77 601.80 45.09 o 11 3 1 1408.71 1406.45 62.65 o 12 3 1 3.42 75.75 42.57 o 13 3 1 5957.61 5942.05 130.57 o 14 3 1 624.69 727.01 60.74 o 15 3 1 1253.71 1361.04 77.67 o 16 3 1 35.18 73.25 55.09 o -17 4 1 1257.63 1282.71 83.93 o -16 4 1 29.12 97.03 51.33 o -15 4 1 77.90 145.87 50.08 o -14 4 1 166.54 234.77 47.58 o -13 4 1 3336.83 3169.50 94.05 o -12 4 1 2.36 13.15 41.32 o -11 4 1 330.78 298.04 36.32 o -10 4 1 1274.69 1262.37 56.38 o -9 4 1 10772.89 10599.75 133.62 o -8 4 1 996.84 1132.63 46.98 o -7 4 1 9468.03 10209.62 116.03 o -6 4 1 569.63 528.00 28.81 o -5 4 1 3809.14 3978.84 65.98 o -4 4 1 568.23 596.98 27.56 o -3 4 1 15143.42 15314.03 107.19 o -2 4 1 6934.69 7124.03 69.55 o -1 4 1 5322.58 5648.34 58.70 o 0 4 1 14434.61 14122.62 122.25 o 1 4 1 21187.28 21795.62 116.82 o 2 4 1 76.58 128.35 18.16 o 3 4 1 13268.69 13617.74 106.80 o 4 4 1 389.63 430.87 25.68 o 5 4 1 4495.62 4430.80 70.40 o 6 4 1 3813.91 3875.68 70.96 o 7 4 1 9432.16 9146.08 112.82 o 8 4 1 1887.77 2124.21 62.68 o 9 4 1 80.33 113.94 23.16 o 10 4 1 1530.28 1530.66 62.66 o 11 4 1 5940.13 6095.94 119.31 o 12 4 1 644.50 584.88 48.22 o 13 4 1 402.70 457.08 50.72 o 14 4 1 382.24 348.75 53.85 o 15 4 1 1223.60 1223.85 71.40 o 16 4 1 52.96 -39.44 58.85 o -16 5 1 262.71 282.36 54.47 o -15 5 1 1892.54 1924.02 88.34 o -14 5 1 909.50 897.44 63.25 o -13 5 1 852.29 889.30 59.50 o -12 5 1 3.36 49.46 40.07 o -11 5 1 10213.13 10283.40 149.79 o -10 5 1 37.38 55.09 41.94 o -9 5 1 4023.72 3588.42 82.21 o -8 5 1 5.88 -33.18 33.18 o -7 5 1 4003.80 3774.70 75.97 o -6 5 1 2057.76 1795.29 50.17 o -5 5 1 3460.90 3832.52 67.82 o -4 5 1 11953.71 11805.54 110.23 o -3 5 1 40.00 88.90 21.91 o -2 5 1 11717.63 11923.17 98.39 o -1 5 1 8057.45 7954.66 77.15 o 0 5 1 32.95 27.26 15.71 o 1 5 1 2795.22 2924.75 50.25 o 2 5 1 4499.68 4431.04 62.29 o 3 5 1 7516.33 7593.37 84.54 o 4 5 1 8517.47 8778.31 98.43 o 5 5 1 6.92 0.00 27.55 o 6 5 1 114.63 106.43 21.29 o 7 5 1 4015.55 3900.24 79.10 o 8 5 1 371.81 400.12 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