#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213038.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_2213038_Fobs loop_ _publ_author_name 'Arslan, Hakan' 'VanDerveer, Don' 'Ya\,sar, Sedat' '\"Ozdemir, Ismail' '\,Cetinkaya, Bekir' _publ_section_title ; Dichlorido[1-(3,5-dimethylbenzyl)-3-(2,4,6-trimethylbenzyl)imidazolidin-2-ylidene]ruthenium(II) ; _journal_coeditor_code TK2135 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m942 _journal_page_last m944 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.873 _cell_angle_beta 74.859 _cell_angle_gamma 88.979 _cell_length_a 7.7916 _cell_length_b 11.3343 _cell_length_c 13.0232 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8388 _[local]_cod_data_source_file tk2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sy163 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.26 _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 11571.51 10977.34 193.83 o 2 0 0 1305.95 1668.51 77.67 o 3 0 0 2858.07 2768.52 30.63 o 4 0 0 5804.12 6051.99 58.09 o 5 0 0 4069.98 4192.99 41.18 o 6 0 0 166.27 180.71 10.87 o 7 0 0 195.46 167.00 10.82 o 8 0 0 9.96 20.29 11.41 o -8 1 0 1175.80 1156.47 23.42 o -7 1 0 58.32 75.94 8.60 o -6 1 0 50.85 46.96 6.37 o -5 1 0 10.19 10.20 10.27 o -4 1 0 2600.67 2760.63 42.41 o -3 1 0 5454.86 5561.50 53.75 o -2 1 0 10326.28 10278.73 84.95 o -1 1 0 842.38 872.23 14.05 o 1 1 0 7248.54 6668.26 67.10 o 2 1 0 211.44 295.88 12.65 o 3 1 0 1657.95 1559.42 19.90 o 4 1 0 4508.62 4415.01 46.08 o 6 1 0 2089.83 2116.53 40.29 o 7 1 0 471.38 431.04 15.23 o 8 1 0 607.44 574.24 29.28 o -8 2 0 1356.52 1323.44 21.16 o -7 2 0 420.90 401.67 13.21 o -6 2 0 973.07 938.17 16.63 o -5 2 0 6590.29 6903.51 60.80 o -4 2 0 2580.24 2508.09 26.91 o -3 2 0 1410.32 1379.02 17.54 o -2 2 0 3743.07 3700.66 33.03 o -1 2 0 891.53 1041.83 25.11 o 0 2 0 155.78 116.96 15.38 o 1 2 0 187.32 319.17 21.40 o 2 2 0 2237.02 2263.64 27.23 o 3 2 0 123.44 89.84 7.56 o 4 2 0 5812.78 5962.70 51.80 o 5 2 0 452.52 475.57 21.43 o 6 2 0 82.75 75.06 8.49 o 7 2 0 1392.33 1475.09 77.99 o 8 2 0 2267.90 2282.19 63.02 o -8 3 0 46.27 36.50 6.41 o -7 3 0 618.18 561.63 14.02 o -6 3 0 475.95 491.42 12.90 o -5 3 0 1801.96 1815.63 22.52 o -4 3 0 8582.72 8912.02 73.84 o -3 3 0 436.32 373.59 10.22 o -2 3 0 16.09 8.48 8.14 o -1 3 0 5964.84 6012.61 169.41 o 0 3 0 22529.72 21361.11 412.58 o 1 3 0 4236.57 4044.78 52.45 o 2 3 0 149.67 99.30 10.32 o 3 3 0 2708.42 2837.18 31.04 o 4 3 0 5837.12 6110.78 71.32 o 5 3 0 767.06 752.85 18.88 o 6 3 0 118.59 156.83 24.57 o 7 3 0 80.72 75.07 10.87 o 8 3 0 225.25 180.54 28.28 o -8 4 0 390.76 368.77 20.64 o -7 4 0 155.28 135.49 10.77 o -6 4 0 1457.79 1349.14 21.97 o -5 4 0 1088.27 1144.49 21.31 o -4 4 0 26.96 24.73 6.55 o -3 4 0 172.01 176.45 8.26 o -2 4 0 2581.61 2451.39 25.93 o -1 4 0 10696.94 10558.30 110.70 o 0 4 0 6946.86 6821.59 69.80 o 1 4 0 1.36 7.19 14.19 o 2 4 0 1529.16 1559.32 26.38 o 3 4 0 5575.85 5461.55 67.69 o 4 4 0 5818.87 5992.50 74.96 o 5 4 0 1188.65 1200.64 26.78 o 6 4 0 0.85 21.18 12.80 o 7 4 0 14.89 30.97 10.88 o 8 4 0 310.57 278.91 24.67 o -8 5 0 382.97 409.50 15.75 o -7 5 0 315.22 350.09 14.62 o -6 5 0 2073.05 2068.18 40.89 o -5 5 0 2621.26 2735.47 35.29 o -4 5 0 1921.09 1978.54 24.97 o -3 5 0 418.32 417.96 14.51 o -2 5 0 628.55 719.84 8.33 o -1 5 0 1595.36 1829.72 24.80 o 0 5 0 226.07 257.99 12.45 o 1 5 0 250.25 259.11 17.68 o 2 5 0 58.78 37.10 10.21 o 3 5 0 5360.77 5659.62 106.52 o 4 5 0 4795.75 4928.06 59.08 o 5 5 0 725.79 710.32 22.86 o 6 5 0 57.66 62.73 10.47 o 7 5 0 990.55 1078.65 27.69 o 8 5 0 1299.52 1270.21 43.46 o -8 6 0 656.67 571.55 35.24 o -7 6 0 453.91 458.07 15.75 o -6 6 0 407.26 385.99 14.71 o -5 6 0 1344.77 1397.38 70.23 o -4 6 0 2564.53 2634.34 41.31 o -3 6 0 2009.59 2061.53 49.25 o -2 6 0 454.51 381.97 11.61 o -1 6 0 1576.56 1516.25 21.28 o 0 6 0 7194.78 7380.32 75.58 o 1 6 0 665.17 601.57 22.52 o 2 6 0 80.76 59.04 10.08 o 3 6 0 38.99 83.21 15.06 o 4 6 0 14.27 -4.16 18.79 o 5 6 0 276.27 265.58 16.65 o 6 6 0 315.11 320.79 19.70 o 7 6 0 232.39 251.29 16.78 o -7 7 0 43.20 32.86 7.65 o -6 7 0 452.34 442.87 18.92 o -5 7 0 734.50 693.99 21.80 o -4 7 0 406.68 386.06 17.89 o -3 7 0 490.15 470.32 24.29 o -1 7 0 4833.54 5052.73 82.17 o 0 7 0 3138.19 3038.90 78.60 o 1 7 0 750.38 736.95 21.20 o 2 7 0 1563.87 1714.54 34.70 o 3 7 0 2774.24 2702.04 86.32 o 4 7 0 1784.58 1721.56 32.56 o 5 7 0 949.61 928.82 25.41 o 6 7 0 306.21 317.78 37.55 o 7 7 0 218.92 207.21 21.57 o -7 8 0 242.95 237.45 14.23 o -6 8 0 241.36 206.66 28.74 o -5 8 0 232.23 226.15 34.70 o -4 8 0 7.62 -19.82 30.42 o -3 8 0 13.28 18.47 13.06 o -2 8 0 34.46 26.85 4.55 o -1 8 0 86.92 78.40 10.09 o 0 8 0 321.08 322.18 21.90 o 1 8 0 74.31 67.05 12.32 o 2 8 0 9.29 9.94 19.25 o 3 8 0 1883.90 1862.97 35.55 o 4 8 0 1298.54 1325.27 29.40 o 5 8 0 592.59 649.78 23.11 o 6 8 0 860.95 827.81 25.67 o -6 9 0 887.09 855.63 25.01 o -5 9 0 630.93 733.32 23.97 o -4 9 0 804.70 877.51 49.34 o -3 9 0 620.10 611.65 23.96 o -2 9 0 505.12 534.01 14.00 o -1 9 0 265.73 271.68 19.08 o 0 9 0 335.04 347.28 25.32 o 1 9 0 45.70 56.84 37.63 o 2 9 0 26.67 28.88 10.39 o 3 9 0 9.34 4.63 18.06 o 4 9 0 435.06 396.70 32.57 o 5 9 0 86.80 98.96 19.21 o 6 9 0 107.14 82.23 35.37 o -6 10 0 122.25 111.81 12.20 o -5 10 0 360.88 307.64 35.66 o -4 10 0 818.33 849.64 28.02 o -3 10 0 1445.80 1447.88 36.04 o -2 10 0 2155.38 2089.48 105.35 o -1 10 0 950.15 998.34 20.55 o 0 10 0 1599.90 1583.20 40.73 o 1 10 0 2100.89 2111.14 38.03 o 2 10 0 788.14 830.44 32.87 o 3 10 0 751.46 772.48 33.47 o 4 10 0 293.25 307.08 19.45 o 5 10 0 54.93 59.03 13.49 o -5 11 0 6.95 20.19 9.75 o -4 11 0 129.81 116.09 26.81 o -3 11 0 72.90 89.90 15.04 o -2 11 0 184.85 171.22 19.16 o -1 11 0 580.15 551.71 15.42 o 0 11 0 181.28 207.10 32.50 o 1 11 0 749.26 838.04 78.73 o 2 11 0 1166.62 1131.11 78.75 o 3 11 0 758.55 830.30 28.81 o 4 11 0 474.47 433.52 19.77 o -3 12 0 252.58 278.95 20.29 o -2 12 0 485.16 440.39 75.94 o -1 12 0 36.47 30.69 6.40 o 0 12 0 40.46 11.36 12.06 o 1 12 0 10.84 5.75 15.92 o 2 12 0 14.95 9.29 16.04 o -2 -12 1 1034.65 990.05 49.59 o -1 -12 1 1988.76 2021.00 35.56 o 0 -12 1 603.96 642.56 21.20 o 1 -12 1 73.45 101.29 16.45 o 2 -12 1 250.19 274.46 50.43 o 3 -12 1 529.06 584.34 40.95 o -3 -11 1 109.30 84.01 10.95 o -2 -11 1 495.95 482.13 20.67 o -1 -11 1 596.76 635.95 23.71 o 0 -11 1 304.91 273.84 24.49 o 1 -11 1 163.11 187.07 12.83 o 2 -11 1 491.57 478.11 24.83 o 3 -11 1 1772.50 1742.70 39.53 o 4 -11 1 1234.86 1356.64 35.77 o 5 -11 1 318.88 246.29 49.38 o -4 -10 1 1188.60 1123.31 37.08 o -3 -10 1 476.88 426.89 19.81 o -2 -10 1 39.57 31.11 11.43 o -1 -10 1 119.13 114.88 13.14 o 0 -10 1 634.89 568.80 18.51 o 1 -10 1 87.36 87.48 9.38 o 2 -10 1 233.76 263.39 19.96 o 3 -10 1 515.71 485.35 23.87 o 4 -10 1 129.71 158.70 20.14 o 5 -10 1 109.87 122.42 22.82 o 6 -10 1 187.50 195.34 26.68 o -5 -9 1 1071.82 1114.39 48.22 o -4 -9 1 505.96 473.93 20.71 o -3 -9 1 351.29 379.59 19.51 o -2 -9 1 1507.77 1347.65 28.99 o -1 -9 1 3142.50 2981.35 91.81 o 0 -9 1 1254.97 1256.24 37.49 o 1 -9 1 215.58 222.89 20.46 o 2 -9 1 260.58 269.90 20.44 o 3 -9 1 563.20 581.86 39.86 o 4 -9 1 855.35 837.16 26.96 o 5 -9 1 112.57 117.76 29.91 o 6 -9 1 328.47 320.79 53.24 o -6 -8 1 14.58 19.58 16.01 o -5 -8 1 24.77 25.81 16.13 o -4 -8 1 91.28 108.52 12.74 o -3 -8 1 1896.51 1726.95 90.14 o -2 -8 1 856.56 938.61 25.30 o -1 -8 1 416.15 413.81 18.95 o 0 -8 1 610.08 541.66 18.35 o 1 -8 1 717.20 736.93 28.85 o 2 -8 1 1661.40 1708.52 51.27 o 3 -8 1 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