#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:17:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223631.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_2223631_Fobs loop_ _publ_author_name 'Gonz\'alez-Torres, Yunuem' 'Espinosa-Jalapa, Noel' 'Hern\'andez-Ortega, Sim\'on' 'Le Lagadec, Ronan' 'Morales-Morales, David' _publ_section_title ; Di-\m~2~-chlorido-bis[chlorido(\h^6^-hexamethylbenzene)ruthenium(II)] ; _journal_coeditor_code BT5080 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1369 _journal_volume 65 _journal_year 2009 _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 97.084 _cell_angle_gamma 90.000 _cell_length_a 8.9122 _cell_length_b 8.5192 _cell_length_c 16.6421 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8297 _cod_data_source_file bt5080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 156MMD08 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.61 _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 0 823.77 875.90 49.84 o 4 0 0 6809.97 6681.05 193.99 o 6 0 0 386.60 405.13 77.26 o 8 0 0 10193.50 10248.66 392.28 o 10 0 0 12.79 -1.50 94.74 o 1 1 0 10544.65 11097.80 246.52 o 2 1 0 2794.02 2663.66 76.68 o 3 1 0 7677.13 7920.68 215.74 o 4 1 0 121.42 139.38 28.62 o 5 1 0 5009.80 5131.21 136.74 o 6 1 0 2314.02 2258.88 95.41 o 7 1 0 1757.47 1701.18 92.36 o 8 1 0 10.01 11.31 35.90 o 9 1 0 1230.87 1236.07 116.66 o 10 1 0 598.62 671.00 134.53 o 0 2 0 2274.90 2156.21 75.53 o 1 2 0 5941.34 5975.38 97.50 o 2 2 0 607.32 595.06 39.64 o 3 2 0 222.92 164.52 32.55 o 4 2 0 344.59 324.52 35.24 o 5 2 0 1082.41 1180.47 62.34 o 6 2 0 47.70 68.71 31.86 o 7 2 0 1798.40 1787.04 110.75 o 8 2 0 196.19 170.93 61.33 o 9 2 0 2079.69 2138.36 154.12 o 10 2 0 20.80 5.40 52.07 o 1 3 0 9121.08 8724.93 126.46 o 2 3 0 6759.15 6622.37 153.42 o 3 3 0 2719.55 2410.75 90.64 o 4 3 0 114.36 184.33 40.21 o 5 3 0 5079.95 4854.21 150.49 o 6 3 0 3037.14 2955.19 159.46 o 7 3 0 3270.48 2887.34 215.37 o 8 3 0 27.25 74.05 43.97 o 9 3 0 1045.76 1107.69 119.21 o 10 3 0 411.76 454.89 103.12 o 0 4 0 20437.23 20132.35 317.37 o 1 4 0 150.56 102.40 26.52 o 2 4 0 48.85 68.54 23.82 o 3 4 0 1513.08 1525.47 81.24 o 4 4 0 15082.82 14865.08 570.52 o 5 4 0 53.32 47.37 36.05 o 6 4 0 30.32 25.36 46.85 o 7 4 0 65.11 102.24 50.01 o 8 4 0 3818.55 3817.28 209.61 o 9 4 0 222.21 234.63 76.30 o 1 5 0 3311.07 3254.96 103.72 o 2 5 0 1567.40 1504.92 86.03 o 3 5 0 922.87 1042.89 75.95 o 4 5 0 123.62 103.99 42.06 o 5 5 0 910.18 857.75 99.50 o 6 5 0 262.77 316.31 77.57 o 7 5 0 461.27 443.08 92.04 o 8 5 0 122.74 142.32 59.79 o 9 5 0 417.54 374.67 92.20 o 0 6 0 2449.94 2431.14 143.34 o 1 6 0 362.26 364.13 54.94 o 2 6 0 151.12 176.37 42.05 o 3 6 0 2081.33 2181.55 115.14 o 4 6 0 6.98 -2.62 39.31 o 5 6 0 3251.78 3026.50 218.24 o 6 6 0 99.42 100.99 50.18 o 7 6 0 216.06 345.77 82.73 o 8 6 0 167.78 208.79 89.98 o 1 7 0 2985.22 2869.92 119.87 o 2 7 0 2099.02 2010.97 118.93 o 3 7 0 2752.92 2840.27 139.48 o 4 7 0 125.34 108.01 59.47 o 5 7 0 1484.53 1621.03 136.33 o 6 7 0 810.47 816.23 117.53 o 7 7 0 849.00 936.78 131.03 o 0 8 0 996.03 1107.84 119.75 o 1 8 0 124.75 156.61 58.42 o 2 8 0 148.80 143.32 49.62 o 3 8 0 0.60 36.50 42.05 o 4 8 0 5091.18 5185.88 241.22 o 5 8 0 22.50 75.48 55.19 o 6 8 0 67.22 95.15 77.24 o 1 9 0 296.90 340.56 77.96 o 2 9 0 433.02 534.74 97.87 o 3 9 0 307.45 285.21 76.57 o 4 9 0 51.26 99.34 58.28 o 5 9 0 119.03 137.35 65.79 o 0 10 0 111.43 212.17 145.74 o 1 10 0 473.99 578.35 122.35 o 2 10 0 22.72 17.50 54.09 o -9 0 1 1750.39 1693.25 152.51 o -7 0 1 4541.56 4459.75 202.38 o -5 0 1 8432.21 9013.15 232.46 o -3 0 1 23562.93 25421.91 387.90 o -1 0 1 7376.36 8369.13 207.62 o 1 0 1 57893.57 61141.42 1030.73 o 3 0 1 836.81 834.33 61.33 o 5 0 1 17985.62 17182.83 544.86 o 7 0 1 1684.31 1899.69 138.70 o 9 0 1 2981.60 3053.21 250.25 o -10 1 1 192.53 255.03 69.98 o -9 1 1 2176.81 2276.09 153.83 o -8 1 1 3962.72 3943.87 163.41 o -7 1 1 302.24 294.30 53.13 o -6 1 1 26.65 36.57 29.19 o -5 1 1 464.69 433.20 45.38 o -4 1 1 13641.32 14558.23 251.26 o -3 1 1 3061.23 3310.72 75.71 o -2 1 1 1727.71 1832.43 46.82 o -1 1 1 29880.03 31628.96 899.21 o 0 1 1 26222.08 28057.59 524.99 o 1 1 1 5328.33 5485.73 82.45 o 2 1 1 535.70 533.72 29.64 o 3 1 1 687.49 596.81 36.17 o 4 1 1 5003.91 4842.22 109.62 o 5 1 1 183.52 167.20 36.16 o 6 1 1 739.38 686.58 58.84 o 7 1 1 1849.03 1861.70 97.76 o 8 1 1 3527.11 3539.79 189.52 o 9 1 1 734.15 793.06 89.12 o 10 1 1 139.79 147.37 78.20 o -10 2 1 1317.23 1411.14 133.17 o -9 2 1 87.74 116.26 58.63 o -8 2 1 1306.86 1141.83 140.66 o -7 2 1 339.36 340.56 64.63 o -6 2 1 2319.89 2343.57 94.13 o -5 2 1 88.43 61.63 27.30 o -4 2 1 3091.93 2936.74 81.07 o -3 2 1 2314.19 2368.10 66.44 o -2 2 1 6304.53 6327.68 108.88 o -1 2 1 1275.33 1216.67 41.60 o 0 2 1 419.58 441.14 28.67 o 1 2 1 1675.68 1590.13 45.91 o 2 2 1 6249.32 6164.37 261.39 o 3 2 1 71.34 47.55 22.67 o 4 2 1 1176.79 1221.99 54.97 o 5 2 1 208.13 192.21 36.25 o 6 2 1 6064.34 6330.32 166.52 o 7 2 1 135.77 133.67 54.67 o 8 2 1 0.85 27.57 35.51 o 9 2 1 1.04 -16.90 42.13 o 10 2 1 626.80 805.89 129.62 o -10 3 1 132.60 226.76 76.83 o -9 3 1 397.83 458.21 93.34 o -8 3 1 4012.80 4122.69 209.36 o -7 3 1 74.80 119.23 55.49 o -6 3 1 432.78 381.72 60.50 o -5 3 1 4679.35 4693.79 107.55 o -4 3 1 5401.99 5564.52 236.14 o -3 3 1 34.07 11.34 18.31 o -2 3 1 117.99 91.41 24.51 o -1 3 1 2832.61 2684.57 72.09 o 0 3 1 40406.68 40855.81 309.37 o 1 3 1 7.61 2.32 13.97 o 2 3 1 293.77 355.80 42.90 o 3 3 1 4998.12 4939.79 133.32 o 4 3 1 3612.82 3351.31 119.26 o 5 3 1 431.24 505.19 63.15 o 6 3 1 682.67 726.60 79.94 o 7 3 1 1165.53 1259.74 106.76 o 8 3 1 3742.47 3937.91 204.17 o 9 3 1 54.10 111.83 56.40 o 10 3 1 226.19 324.07 84.75 o -9 4 1 758.80 926.62 124.02 o -8 4 1 4.98 20.47 42.09 o -7 4 1 3061.98 2978.36 173.19 o -6 4 1 1151.31 1179.06 109.77 o -5 4 1 2813.44 2832.04 117.98 o -4 4 1 193.74 278.94 53.13 o -3 4 1 13425.60 13899.48 284.55 o -2 4 1 42.73 44.62 21.93 o -1 4 1 5185.30 4904.41 111.64 o 0 4 1 1.17 -3.90 18.46 o 1 4 1 18108.37 17441.63 482.41 o 2 4 1 5196.94 5818.29 197.24 o 3 4 1 3364.01 3352.44 119.74 o 4 4 1 93.38 56.70 32.75 o 5 4 1 6470.88 6562.18 267.64 o 6 4 1 1672.09 1466.18 163.27 o 7 4 1 899.02 836.27 113.73 o 8 4 1 159.61 177.43 60.87 o 9 4 1 2793.89 2765.71 191.81 o -9 5 1 1024.86 1120.98 135.43 o -8 5 1 404.66 431.41 94.90 o -7 5 1 3.39 31.95 40.07 o -6 5 1 217.73 182.13 62.75 o -5 5 1 546.07 653.07 101.50 o -4 5 1 5615.04 5673.65 168.27 o -3 5 1 11.19 10.29 26.15 o -2 5 1 102.92 125.67 33.78 o -1 5 1 2395.60 2064.88 91.99 o 0 5 1 2467.06 2260.47 87.57 o 1 5 1 369.65 335.45 44.51 o 2 5 1 1617.29 1580.41 72.09 o 3 5 1 1124.52 1051.08 77.42 o 4 5 1 4677.51 4674.52 161.41 o 5 5 1 401.13 363.78 68.90 o 6 5 1 17.09 11.97 37.00 o 7 5 1 310.14 358.71 96.28 o 8 5 1 550.59 639.63 114.19 o 9 5 1 328.76 377.03 105.16 o -8 6 1 541.02 529.91 105.42 o -7 6 1 12.80 20.07 43.61 o -6 6 1 2002.37 2000.06 148.49 o -5 6 1 246.05 334.77 76.51 o -4 6 1 606.60 576.65 97.09 o -3 6 1 178.00 259.29 56.24 o -2 6 1 2226.99 2176.51 95.85 o -1 6 1 825.12 748.40 61.39 o 0 6 1 388.38 524.35 65.18 o 1 6 1 360.86 359.55 52.44 o 2 6 1 3609.11 3685.39 124.37 o 3 6 1 32.20 53.17 39.81 o 4 6 1 45.12 60.50 36.11 o 5 6 1 306.56 362.40 81.30 o 6 6 1 1086.97 1149.49 114.37 o 7 6 1 61.17 96.71 52.02 o 8 6 1 30.01 87.28 62.25 o -7 7 1 18.92 27.50 51.25 o -6 7 1 145.81 192.81 63.47 o -5 7 1 1639.97 1589.07 133.96 o -4 7 1 4131.15 4029.53 201.11 o -3 7 1 634.75 712.39 94.15 o -2 7 1 49.46 7.08 38.00 o -1 7 1 2.04 11.66 36.22 o 0 7 1 2400.98 2362.44 110.28 o 1 7 1 18.85 51.70 36.69 o 2 7 1 952.57 871.91 87.07 o 3 7 1 3387.07 3236.53 148.52 o 4 7 1 5736.76 5537.82 235.59 o 5 7 1 631.86 744.76 101.29 o 6 7 1 179.19 214.31 84.05 o 7 7 1 372.82 392.99 90.93 o -6 8 1 73.22 94.06 67.65 o -5 8 1 504.21 548.85 103.17 o -4 8 1 117.76 120.87 55.35 o -3 8 1 2474.93 2387.57 159.80 o -2 8 1 71.90 97.92 43.00 o -1 8 1 1026.93 1003.89 90.40 o 0 8 1 4.20 14.75 36.10 o 1 8 1 2970.64 2941.75 147.14 o 2 8 1 48.12 98.26 44.79 o 3 8 1 1321.98 1293.42 118.46 o 4 8 1 5.53 37.85 43.20 o 5 8 1 1858.49 1983.68 158.20 o 6 8 1 26.88 89.46 58.31 o -5 9 1 912.33 956.50 137.56 o -4 9 1 383.67 555.77 108.69 o -3 9 1 127.02 141.19 58.13 o -2 9 1 70.74 94.16 49.78 o -1 9 1 251.72 376.16 72.27 o 0 9 1 549.33 630.76 98.19 o 1 9 1 0.51 -2.16 37.68 o 2 9 1 108.22 158.89 61.29 o 3 9 1 527.07 558.39 99.43 o 4 9 1 468.81 596.61 130.47 o 5 9 1 413.65 503.00 126.07 o -2 10 1 995.29 1356.70 132.83 o -1 10 1 112.22 182.32 84.46 o 0 10 1 198.96 225.86 70.34 o 1 10 1 414.62 420.30 106.69 o 2 10 1 1255.75 1375.68 134.81 o -10 0 2 717.01 840.72 274.79 o -8 0 2 7477.98 7730.24 314.09 o -6 0 2 1037.20 1044.16 95.21 o -4 0 2 17171.64 18054.87 464.08 o -2 0 2 12567.41 13285.61 370.57 o 0 0 2 30845.07 34247.75 838.59 o 2 0 2 543.38 551.36 48.51 o 4 0 2 3834.59 3163.78 161.00 o 6 0 2 6310.98 5986.85 281.99 o 8 0 2 3002.62 3412.78 197.57 o 10 0 2 1045.13 932.02 167.01 o -10 1 2 631.57 905.87 107.36 o -9 1 2 43.97 75.39 50.83 o -8 1 2 828.67 912.98 77.35 o -7 1 2 2211.92 2180.38 101.88 o -6 1 2 23.70 23.54 26.31 o -5 1 2 391.66 354.73 42.13 o -4 1 2 5479.81 5202.12 109.91 o -3 1 2 26119.38 27792.74 397.89 o -2 1 2 7991.96 8668.83 195.04 o -1 1 2 10.11 15.55 13.25 o 0 1 2 15182.49 16191.20 277.64 o 1 1 2 10739.11 11478.09 117.15 o 2 1 2 4.67 0.20 13.06 o 3 1 2 149.75 137.01 25.62 o 4 1 2 1394.97 1166.54 58.59 o 5 1 2 8205.52 7894.85 178.97 o 6 1 2 3217.07 3270.96 133.71 o 7 1 2 161.29 214.00 49.94 o 8 1 2 0.25 16.12 36.35 o 9 1 2 2013.11 1973.20 127.41 o 10 1 2 41.03 91.89 69.32 o -10 2 2 59.92 54.84 52.86 o -9 2 2 3457.39 3336.48 190.58 o -8 2 2 357.57 323.38 76.72 o -7 2 2 747.97 738.64 93.84 o -6 2 2 648.10 664.48 57.94 o -5 2 2 6976.13 6897.53 139.32 o -4 2 2 3.53 10.21 16.79 o -3 2 2 1876.37 1887.49 54.49 o -2 2 2 137.87 170.10 29.24 o -1 2 2 15808.23 16537.00 312.96 o 0 2 2 1653.27 1698.18 50.18 o 1 2 2 601.51 539.07 31.45 o 2 2 2 104.15 146.39 30.24 o 3 2 2 8293.29 8045.72 167.49 o 4 2 2 172.44 166.33 28.33 o 5 2 2 21.97 33.98 25.37 o 6 2 2 97.36 92.10 36.72 o 7 2 2 3042.12 2864.92 168.66 o 8 2 2 107.03 84.65 52.03 o 9 2 2 229.79 272.75 83.99 o 10 2 2 14.54 48.72 52.49 o -10 3 2 249.39 271.38 82.44 o -9 3 2 586.83 597.49 106.59 o -8 3 2 1524.90 1514.30 129.45 o -7 3 2 726.25 716.74 102.62 o -6 3 2 2075.82 1904.90 128.80 o -5 3 2 131.51 130.42 31.42 o -4 3 2 557.96 569.96 38.55 o -3 3 2 13229.34 13841.22 251.60 o -2 3 2 56.03 53.20 19.54 o -1 3 2 3388.68 3481.55 82.89 o 0 3 2 3497.13 3512.10 83.89 o 1 3 2 3801.51 3440.58 82.67 o 2 3 2 3755.25 3765.77 85.86 o 3 3 2 9.22 17.77 22.65 o 4 3 2 783.59 662.15 61.78 o 5 3 2 17536.67 17383.88 475.96 o 6 3 2 3.89 24.64 36.86 o 7 3 2 992.83 997.42 88.05 o 8 3 2 442.26 443.12 108.94 o 9 3 2 1139.53 1196.73 121.99 o -9 4 2 72.15 142.87 62.46 o -8 4 2 2980.57 3223.99 192.67 o -7 4 2 36.71 36.22 40.22 o -6 4 2 629.64 610.28 100.32 o -5 4 2 151.57 111.52 52.46 o -4 4 2 10068.35 10315.86 148.12 o -3 4 2 72.26 61.30 23.51 o -2 4 2 5037.50 4785.54 116.11 o -1 4 2 153.99 133.55 29.51 o 0 4 2 10001.49 9819.03 159.08 o 1 4 2 1376.24 1498.58 64.85 o 2 4 2 5231.98 5291.42 190.72 o 3 4 2 1493.48 1328.10 80.18 o 4 4 2 9026.61 9059.87 211.27 o 5 4 2 18.35 -1.08 32.91 o 6 4 2 1845.98 1761.95 110.09 o 7 4 2 89.96 58.29 45.74 o 8 4 2 2608.12 2490.06 200.95 o 9 4 2 24.78 84.94 60.05 o -9 5 2 1.18 39.60 51.89 o -8 5 2 799.21 807.59 112.28 o -7 5 2 3831.35 3680.81 203.25 o -6 5 2 138.11 172.56 57.59 o -5 5 2 415.29 473.63 88.51 o -4 5 2 3188.61 3000.91 155.84 o -3 5 2 2015.26 1948.73 80.04 o -2 5 2 1734.16 1647.24 75.68 o -1 5 2 374.46 414.82 50.89 o 0 5 2 1019.62 986.04 60.65 o 1 5 2 10357.74 9992.97 253.69 o 2 5 2 853.36 863.37 57.35 o 3 5 2 982.15 953.11 76.29 o 4 5 2 901.19 846.33 79.77 o 5 5 2 793.55 867.59 80.24 o 6 5 2 941.93 944.82 102.24 o 7 5 2 23.74 49.08 46.67 o 8 5 2 47.30 42.84 65.99 o 9 5 2 1299.42 1420.52 145.72 o -8 6 2 256.63 354.65 91.16 o -7 6 2 143.36 124.50 58.56 o -6 6 2 93.55 93.33 48.21 o -5 6 2 2852.08 2909.90 171.06 o -4 6 2 129.08 199.30 60.96 o -3 6 2 6.71 12.43 32.10 o -2 6 2 270.81 288.89 50.15 o -1 6 2 4022.51 3995.34 127.67 o 0 6 2 1397.60 1294.82 77.23 o 1 6 2 88.70 111.69 37.88 o 2 6 2 16.09 21.80 30.72 o 3 6 2 3847.28 3889.91 160.13 o 4 6 2 68.19 81.14 41.58 o 5 6 2 165.32 163.12 59.22 o 6 6 2 170.18 206.64 63.20 o 7 6 2 1123.55 1081.84 120.18 o 8 6 2 70.37 71.49 58.32 o -7 7 2 1711.33 1619.00 152.52 o -6 7 2 810.47 920.10 114.94 o -5 7 2 322.45 380.68 83.53 o -4 7 2 263.71 274.32 71.49 o -3 7 2 2553.79 2287.53 147.32 o -2 7 2 644.48 596.86 79.37 o -1 7 2 1135.64 1115.64 79.81 o 0 7 2 38.10 45.20 36.87 o 1 7 2 4491.51 4267.45 144.53 o 2 7 2 2100.21 2064.64 137.56 o 3 7 2 399.68 371.28 69.08 o 4 7 2 559.05 476.75 92.08 o 5 7 2 2549.67 2368.51 162.14 o 6 7 2 97.00 144.08 60.11 o 7 7 2 21.41 102.53 68.64 o -6 8 2 893.11 990.66 130.57 o -5 8 2 2.45 58.61 47.13 o -4 8 2 2333.58 2398.89 166.30 o -3 8 2 123.67 147.86 58.50 o -2 8 2 720.51 771.42 98.88 o -1 8 2 175.29 215.32 51.50 o 0 8 2 2871.93 2800.63 127.69 o 1 8 2 126.02 152.47 53.64 o 2 8 2 1715.63 1578.52 125.90 o 3 8 2 14.00 20.14 40.83 o 4 8 2 3247.77 3141.42 188.52 o 5 8 2 16.62 70.38 55.71 o 6 8 2 516.55 557.11 126.33 o -5 9 2 0.02 15.59 49.43 o -4 9 2 369.03 459.54 99.17 o -3 9 2 652.01 715.96 117.07 o -2 9 2 24.57 50.07 43.91 o -1 9 2 1.03 19.60 39.57 o 0 9 2 807.05 957.68 100.82 o 1 9 2 750.60 884.68 99.97 o 2 9 2 529.89 608.95 105.31 o 3 9 2 25.53 83.51 58.15 o 4 9 2 119.50 131.33 62.27 o -2 10 2 6.46 5.63 47.33 o -1 10 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