#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232231.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_2232231_Fobs loop_ _publ_author_name 'Auzias, Mathieu' 'S\"uss-Fink, Georg' 'Therrien, Bruno' _publ_section_title ; Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-\kN)urea](\h^6^-hexamethylbenzene)ruthenium(II) chloroform monosolvate ; _journal_coeditor_code FF2037 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1613 _journal_volume 67 _journal_year 2011 _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 116.026 _cell_angle_gamma 90.000 _cell_length_a 15.0947 _cell_length_b 13.3402 _cell_length_c 15.4847 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8059 _[local]_cod_data_source_file ff2037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MA70423 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.05 _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 2 0 0 7180.76 5938.15 249.02 o 3 0 0 44647.53 37528.46 1916.06 o 4 0 0 1307.74 1368.17 179.31 o 5 0 0 876.52 730.85 144.86 o 6 0 0 8152.81 8423.07 188.97 o 7 0 0 329.89 277.10 121.19 o 8 0 0 7.99 33.01 92.41 o 9 0 0 2548.98 2569.99 114.03 o 10 0 0 0.98 6.99 88.90 o 11 0 0 4357.08 4437.66 120.12 o 12 0 0 6037.65 5509.31 192.21 o 13 0 0 993.25 813.65 158.86 o 14 0 0 2269.71 2353.72 166.75 o 15 0 0 1779.07 1822.94 146.31 o 16 0 0 289.31 230.72 146.66 o 1 1 0 9598.76 7348.51 344.87 o 2 1 0 3290.91 3915.94 177.66 o 3 1 0 6257.03 6574.54 307.01 o 4 1 0 2521.54 2475.25 114.80 o 5 1 0 14523.41 15712.60 690.59 o 6 1 0 367.20 296.77 70.13 o 7 1 0 5928.72 5301.31 228.08 o 8 1 0 90.83 119.54 58.75 o 9 1 0 690.50 735.36 70.56 o 10 1 0 1748.15 1706.53 77.92 o 11 1 0 1825.46 2053.03 86.96 o 12 1 0 1918.80 1925.91 80.39 o 13 1 0 4822.64 4610.50 120.34 o 14 1 0 2.61 -66.07 88.89 o 15 1 0 563.48 444.55 114.01 o 16 1 0 900.36 577.36 114.47 o 0 2 0 818.70 728.13 235.66 o 1 2 0 3.41 -15.48 216.89 o 2 2 0 1995.74 1913.71 148.45 o 3 2 0 833.41 866.62 121.88 o 4 2 0 15.85 84.35 75.46 o 5 2 0 2962.72 3272.50 200.87 o 6 2 0 9338.78 9021.69 542.43 o 7 2 0 64.65 106.78 73.69 o 8 2 0 1097.96 1024.61 70.14 o 9 2 0 2730.68 2867.72 148.02 o 10 2 0 4.89 -30.00 63.59 o 11 2 0 50.34 65.26 61.33 o 12 2 0 275.91 247.51 66.14 o 13 2 0 565.35 615.98 98.88 o 14 2 0 86.94 102.06 108.99 o 15 2 0 68.55 49.94 112.82 o 16 2 0 110.47 65.79 120.76 o 1 3 0 570.40 570.53 167.91 o 2 3 0 5449.29 5513.21 198.42 o 3 3 0 2873.22 3222.61 273.05 o 4 3 0 21132.93 23521.48 220.96 o 5 3 0 6968.92 7339.60 137.70 o 6 3 0 6952.20 7453.82 123.11 o 7 3 0 13957.25 14214.33 904.78 o 8 3 0 14632.78 15615.68 207.60 o 9 3 0 345.05 460.23 82.85 o 10 3 0 406.88 497.96 80.83 o 11 3 0 3020.54 3099.09 240.69 o 12 3 0 1185.15 1324.54 85.92 o 13 3 0 2329.95 2386.59 99.63 o 14 3 0 1266.32 1234.93 95.52 o 15 3 0 53.13 89.75 124.07 o 16 3 0 97.25 46.26 144.44 o 0 4 0 4247.97 5078.86 250.86 o 1 4 0 25764.77 28138.64 1048.81 o 2 4 0 13086.18 14866.88 512.74 o 3 4 0 2839.63 2859.91 122.68 o 4 4 0 361.81 317.14 76.84 o 5 4 0 29479.35 29493.66 278.17 o 6 4 0 9852.87 9827.34 211.83 o 7 4 0 461.67 294.40 62.56 o 8 4 0 15774.41 15034.99 498.22 o 9 4 0 4137.41 4396.55 94.04 o 10 4 0 595.25 625.50 65.88 o 11 4 0 1828.32 1942.59 75.77 o 12 4 0 6562.26 6990.57 164.27 o 13 4 0 729.97 823.68 90.42 o 14 4 0 616.23 736.19 95.32 o 15 4 0 588.82 474.04 128.43 o 16 4 0 44.49 -27.44 150.83 o 1 5 0 166.49 189.96 101.55 o 2 5 0 3047.85 3452.81 143.44 o 3 5 0 4617.62 4919.10 174.99 o 4 5 0 3990.20 4508.03 116.46 o 5 5 0 1596.16 1470.99 91.50 o 6 5 0 2331.69 2352.58 133.92 o 7 5 0 2627.63 2562.62 81.24 o 8 5 0 560.74 634.42 80.69 o 9 5 0 429.16 484.07 70.88 o 10 5 0 2339.78 2219.77 167.49 o 11 5 0 1.22 -24.74 75.67 o 12 5 0 59.21 -0.02 87.43 o 13 5 0 0.75 22.68 96.63 o 14 5 0 30.45 23.80 124.00 o 15 5 0 71.82 110.11 131.32 o 16 5 0 16.08 -80.13 257.64 o 0 6 0 142.64 185.05 121.31 o 1 6 0 8755.18 9070.94 186.58 o 2 6 0 897.50 1274.30 139.27 o 3 6 0 127.43 187.68 123.65 o 4 6 0 952.84 1083.88 97.18 o 5 6 0 1258.17 1344.74 97.41 o 6 6 0 4627.95 4665.00 105.97 o 7 6 0 266.90 257.90 76.52 o 8 6 0 189.78 147.57 89.88 o 9 6 0 199.22 240.73 78.79 o 10 6 0 2800.87 2695.47 100.10 o 11 6 0 2145.24 2155.81 115.66 o 12 6 0 771.33 819.87 100.28 o 13 6 0 256.28 222.37 100.24 o 14 6 0 929.16 1010.73 117.93 o 15 6 0 95.46 120.94 151.64 o 1 7 0 25941.37 26107.60 456.78 o 2 7 0 9998.78 10220.50 286.55 o 3 7 0 3889.44 3898.70 126.58 o 4 7 0 11412.92 10944.71 200.84 o 5 7 0 3836.74 3799.20 250.03 o 6 7 0 1248.30 1410.40 82.36 o 7 7 0 2417.28 2748.65 117.08 o 8 7 0 1250.65 1116.38 94.31 o 9 7 0 18.60 23.26 69.46 o 10 7 0 3980.25 3927.75 135.86 o 11 7 0 144.22 105.03 87.72 o 12 7 0 1610.64 1638.75 97.42 o 13 7 0 3520.64 3648.77 168.88 o 14 7 0 560.15 519.30 112.83 o 15 7 0 200.77 162.52 155.34 o 0 8 0 6079.09 5572.79 247.49 o 1 8 0 2901.47 3026.37 116.63 o 2 8 0 1418.97 1550.90 126.33 o 3 8 0 9830.06 10185.40 177.14 o 4 8 0 3837.15 4222.59 147.15 o 5 8 0 3.04 8.11 92.45 o 6 8 0 3122.43 2743.16 116.91 o 7 8 0 7.93 26.59 92.35 o 8 8 0 425.34 530.73 74.62 o 9 8 0 688.78 692.35 75.20 o 10 8 0 76.09 37.28 94.42 o 11 8 0 1691.25 1775.39 105.84 o 12 8 0 127.90 23.42 91.54 o 13 8 0 334.94 138.11 143.38 o 14 8 0 1428.72 1290.43 163.12 o 1 9 0 0.16 10.12 80.96 o 2 9 0 3788.79 4033.82 136.94 o 3 9 0 34.99 99.18 106.22 o 4 9 0 12.36 -10.94 103.64 o 5 9 0 67.64 175.08 103.37 o 6 9 0 1048.86 1114.36 132.26 o 7 9 0 1204.90 1391.58 152.66 o 8 9 0 257.29 182.86 104.65 o 9 9 0 1662.78 1737.12 102.00 o 10 9 0 185.37 186.75 90.45 o 11 9 0 94.54 65.85 95.29 o 12 9 0 74.69 14.21 111.96 o 13 9 0 14.87 30.37 129.64 o 14 9 0 37.56 30.43 264.74 o 0 10 0 5159.56 5583.67 187.90 o 1 10 0 27.13 0.55 94.30 o 2 10 0 677.04 712.85 127.79 o 3 10 0 98.87 125.69 89.95 o 4 10 0 504.90 554.41 107.32 o 5 10 0 1889.32 2038.24 109.38 o 6 10 0 6106.94 5997.60 148.42 o 7 10 0 546.59 647.71 93.58 o 8 10 0 2120.11 1949.35 138.97 o 9 10 0 955.79 1180.14 118.70 o 10 10 0 7.14 68.57 114.22 o 11 10 0 774.87 705.43 151.79 o 12 10 0 1324.85 1251.34 122.14 o 13 10 0 76.74 69.59 156.27 o 1 11 0 6114.87 5737.48 160.17 o 2 11 0 4168.53 4394.31 160.15 o 3 11 0 3830.98 3798.95 153.39 o 4 11 0 5266.19 5602.29 166.82 o 5 11 0 1260.15 1190.58 111.43 o 6 11 0 356.36 274.98 159.15 o 7 11 0 5199.65 5403.16 273.36 o 8 11 0 2057.21 2178.37 142.74 o 9 11 0 178.61 230.50 190.19 o 10 11 0 1862.46 2057.48 174.02 o 11 11 0 2828.44 2456.34 188.95 o 12 11 0 5.91 -51.99 214.66 o 0 12 0 189.73 160.65 118.25 o 1 12 0 462.04 377.41 112.68 o 2 12 0 1235.18 1357.38 170.41 o 3 12 0 1822.81 2091.42 161.03 o 4 12 0 35.30 78.81 120.25 o 5 12 0 690.67 657.07 157.71 o 6 12 0 226.24 221.20 157.88 o 7 12 0 56.88 104.10 158.77 o 8 12 0 794.57 683.03 186.41 o 9 12 0 2368.82 2347.84 181.64 o 10 12 0 560.02 556.06 252.57 o 11 12 0 52.93 -39.36 266.43 o 1 13 0 683.95 609.14 141.67 o 2 13 0 2133.24 2493.68 195.26 o 3 13 0 319.63 245.59 119.04 o 4 13 0 2.68 -3.95 152.16 o 5 13 0 8.11 -22.08 157.30 o 6 13 0 7.15 -92.01 170.24 o 7 13 0 1.17 -2.08 166.71 o 8 13 0 20.26 -83.52 173.39 o 9 13 0 213.00 189.05 155.97 o 10 13 0 66.93 185.15 222.34 o 0 14 0 4733.81 5021.67 250.14 o 1 14 0 977.68 971.09 183.08 o 2 14 0 1144.69 1191.70 167.59 o 3 14 0 3705.27 4021.73 229.74 o 4 14 0 1628.69 1819.86 201.71 o 5 14 0 187.27 179.88 166.93 o 6 14 0 1281.81 1304.45 178.97 o 7 14 0 257.40 224.72 154.28 o 8 14 0 147.94 28.59 219.34 o 1 15 0 1674.16 1781.38 241.45 o 2 15 0 2038.72 2154.98 202.99 o 3 15 0 20.22 9.79 190.10 o 4 15 0 1569.36 1688.90 181.47 o 5 15 0 1221.24 1256.55 185.60 o 6 15 0 1.61 69.49 267.91 o 1 16 0 187.02 123.35 267.78 o 2 16 0 43.03 44.06 287.67 o 3 16 0 367.23 438.07 247.72 o -17 1 1 1.11 19.33 165.47 o -16 1 1 282.11 200.16 116.81 o -15 1 1 498.49 484.39 107.76 o -14 1 1 934.55 1058.98 100.86 o -13 1 1 2249.21 2482.94 91.41 o -12 1 1 373.08 352.81 67.59 o -11 1 1 70.41 44.47 65.68 o -10 1 1 295.79 241.46 74.50 o -9 1 1 725.82 780.01 65.62 o -8 1 1 14857.65 14921.16 401.30 o -7 1 1 3567.83 3664.36 192.67 o -6 1 1 2914.18 2864.03 246.40 o -5 1 1 3.69 11.19 85.74 o -4 1 1 6857.07 7332.23 433.50 o -3 1 1 760.71 671.82 110.23 o -2 1 1 10708.63 10769.91 493.43 o -1 1 1 16206.34 12201.75 439.21 o 0 1 1 2091.92 1444.43 112.50 o 1 1 1 44941.76 43334.69 2373.58 o 2 1 1 22348.84 22457.09 1059.54 o 3 1 1 9834.75 10774.87 395.88 o 4 1 1 7017.72 7289.83 381.09 o 5 1 1 26707.58 27463.39 966.86 o 6 1 1 2265.39 2374.39 88.01 o 7 1 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