#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013289.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_2013289_Fobs loop_ _publ_author_name 'Yao, Wen-Rui' 'Liu, Ze-Hua' 'Zhang, Qian-Feng' _publ_section_title ; An arene--ruthenium(II) complex containing novel hybrid phosphinofluoro ligands ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m156 _journal_page_last m158 _journal_volume 59 _journal_year 2003 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.410 _cell_angle_gamma 90.000 _cell_length_a 17.7179 _cell_length_b 11.2784 _cell_length_c 18.4455 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file gg1160Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CymRuPPhBF in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.00 _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+1/2' 'x+1/2, y+1/2, 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 4 0 -22 183.71 437.95 101.60 o 6 0 -22 704.90 1376.62 159.51 o 8 0 -22 697.05 1000.74 136.97 o 5 1 -22 298.20 487.89 105.07 o 7 1 -22 636.38 788.87 132.11 o 9 1 -22 402.99 551.69 107.49 o 11 1 -22 360.66 304.80 79.75 o 4 2 -22 88.71 260.76 93.28 o 6 2 -22 199.28 484.07 110.62 o 8 2 -22 219.90 332.54 93.62 o 10 2 -22 158.07 127.26 70.39 o 12 2 -22 211.91 229.21 80.79 o 7 3 -22 63.77 139.05 81.14 o 9 3 -22 7.17 122.40 76.29 o 1 1 -21 100.37 136.82 53.23 o 3 1 -21 111.25 148.03 54.64 o 5 1 -21 460.17 636.40 80.63 o 7 1 -21 889.36 927.22 139.74 o 9 1 -21 704.25 729.23 124.83 o 11 1 -21 192.78 155.69 66.92 o 13 1 -21 721.06 942.14 127.95 o 2 2 -21 250.08 444.19 109.57 o 4 2 -21 692.38 817.30 142.17 o 6 2 -21 881.36 893.94 146.68 o 8 2 -21 912.23 1014.95 152.23 o 10 2 -21 424.73 492.74 106.45 o 12 2 -21 396.69 487.19 97.79 o 14 2 -21 1274.76 1448.74 171.30 o 3 3 -21 604.08 650.51 144.94 o 5 3 -21 703.73 807.94 139.05 o 7 3 -21 617.04 900.52 144.94 o 9 3 -21 386.29 602.66 118.59 o 11 3 -21 220.87 134.89 79.41 o 13 3 -21 325.63 264.92 81.49 o 4 4 -21 380.78 373.80 118.59 o 6 4 -21 346.40 448.01 125.87 o 8 4 -21 408.44 482.68 125.18 o 10 4 -21 221.50 181.70 79.41 o 12 4 -21 198.27 252.78 85.30 o 5 5 -21 67.20 73.17 93.97 o 7 5 -21 108.35 77.67 83.22 o 9 5 -21 125.49 254.17 96.40 o -2 0 -20 395.20 664.38 132.46 o 0 0 -20 808.05 914.74 148.41 o 2 0 -20 893.04 1052.40 146.68 o 4 0 -20 1806.38 1752.85 178.23 o 6 0 -20 1585.13 1630.10 168.87 o 8 0 -20 562.38 690.74 112.70 o 10 0 -20 170.56 265.27 79.41 o 12 0 -20 1062.61 1058.99 132.11 o -1 1 -20 231.85 206.23 62.65 o 1 1 -20 338.26 419.58 101.95 o 3 1 -20 555.36 747.29 87.76 o 5 1 -20 1082.01 1448.79 146.16 o 7 1 -20 891.22 942.38 95.11 o 9 1 -20 370.22 389.41 92.93 o 11 1 -20 317.09 308.96 85.30 o 13 1 -20 697.38 832.56 118.24 o 15 1 -20 904.92 1130.08 139.05 o 0 2 -20 19.99 111.07 55.42 o 2 2 -20 68.78 97.94 50.61 o 4 2 -20 144.09 313.12 96.74 o 6 2 -20 356.20 536.43 116.86 o 8 2 -20 302.95 450.44 116.51 o 10 2 -20 470.78 534.00 111.66 o 12 2 -20 192.80 322.48 90.16 o 14 2 -20 279.34 513.55 100.91 o 16 2 -20 354.13 528.80 105.76 o -1 3 -20 6.91 122.75 95.01 o 1 3 -20 4.17 142.52 96.74 o 3 3 -20 108.25 81.14 82.87 o 5 3 -20 66.74 281.22 109.92 o 7 3 -20 43.39 89.81 73.51 o 9 3 -20 33.98 93.62 78.37 o 11 3 -20 15.16 46.47 65.19 o 13 3 -20 40.09 170.95 74.90 o 15 3 -20 25.93 97.79 59.99 o 0 4 -20 6.50 -74.21 74.21 o 2 4 -20 246.35 376.92 118.59 o 4 4 -20 648.99 701.14 145.98 o 6 4 -20 636.18 691.78 138.36 o 8 4 -20 169.06 270.82 100.56 o 10 4 -20 287.14 200.08 90.16 o 12 4 -20 357.66 562.09 118.94 o 14 4 -20 778.56 1072.52 156.39 o 1 5 -20 113.66 271.86 109.23 o 3 5 -20 633.78 529.15 127.61 o 5 5 -20 1315.00 1495.90 200.77 o 7 5 -20 983.19 1356.85 188.29 o 9 5 -20 755.12 808.63 152.23 o 11 5 -20 711.53 905.38 155.35 o 13 5 -20 1050.42 1037.15 164.36 o 4 6 -20 719.49 732.35 152.57 o 6 6 -20 985.13 942.48 170.26 o 8 6 -20 716.98 693.51 145.64 o 10 6 -20 461.33 544.06 127.61 o -3 1 -19 19.55 17.77 54.10 o -1 1 -19 60.71 128.01 59.28 o 1 1 -19 126.09 36.55 54.72 o 3 1 -19 661.09 734.10 90.99 o 5 1 -19 922.37 995.68 153.44 o 7 1 -19 596.16 796.28 87.41 o 9 1 -19 267.78 274.10 57.29 o 11 1 -19 860.27 1054.14 137.66 o 13 1 -19 1112.24 1341.25 152.92 o 15 1 -19 651.40 1080.49 136.62 o 17 1 -19 255.68 269.78 73.51 o -2 2 -19 155.58 243.38 108.53 o 0 2 -19 309.30 417.12 74.89 o 2 2 -19 1531.75 1331.69 112.86 o 4 2 -19 2679.13 2848.85 140.31 o 6 2 -19 1886.85 1942.18 190.02 o 8 2 -19 1356.83 1431.06 171.30 o 10 2 -19 816.48 1017.73 140.78 o 12 2 -19 2212.63 2297.60 184.13 o 14 2 -19 2046.85 1942.18 166.10 o 16 2 -19 660.80 921.68 135.58 o -3 3 -19 668.51 739.11 104.72 o -1 3 -19 428.70 564.21 135.06 o 1 3 -19 1152.99 1400.55 184.82 o 3 3 -19 2206.45 2378.05 202.16 o 5 3 -19 1944.67 2297.95 202.16 o 7 3 -19 1618.26 1854.45 198.69 o 9 3 -19 1624.61 1950.50 196.26 o 11 3 -19 795.50 787.14 132.46 o 13 3 -19 1552.51 1530.93 180.66 o 15 3 -19 873.04 1046.51 151.19 o 17 3 -19 331.61 608.90 120.67 o -2 4 -19 307.66 582.55 147.72 o 0 4 -19 518.61 569.72 132.11 o 2 4 -19 958.98 1032.29 168.52 o 4 4 -19 996.31 1245.89 177.54 o 6 4 -19 765.21 1004.55 164.36 o 8 4 -19 826.37 862.73 153.96 o 10 4 -19 435.60 255.91 101.25 o 12 4 -19 264.32 126.91 89.46 o 14 4 -19 324.69 376.58 98.48 o 16 4 -19 210.94 234.75 83.91 o -1 5 -19 123.54 289.54 108.53 o 1 5 -19 39.32 -46.12 81.14 o 3 5 -19 149.26 183.78 103.68 o 5 5 -19 208.05 306.88 107.84 o 7 5 -19 347.33 333.58 108.53 o 9 5 -19 116.89 203.20 90.50 o 11 5 -19 94.65 73.51 83.22 o 13 5 -19 71.03 142.17 86.34 o 15 5 -19 123.20 314.51 110.27 o 2 6 -19 629.36 936.59 164.71 o 4 6 -19 294.89 265.96 113.04 o 6 6 -19 68.76 48.55 96.40 o 8 6 -19 30.20 64.84 91.54 o 10 6 -19 51.63 -8.67 78.37 o 12 6 -19 30.51 38.14 85.65 o 3 7 -19 786.51 855.10 161.59 o 5 7 -19 869.91 1007.33 174.42 o 7 7 -19 505.08 482.68 125.87 o 9 7 -19 93.02 173.03 94.32 o 11 7 -19 574.47 568.33 133.15 o -4 0 -18 80.49 167.83 86.34 o -2 0 -18 597.24 517.01 123.79 o 0 0 -18 2223.34 2413.77 201.47 o 2 0 -18 4566.63 5254.39 279.14 o 4 0 -18 3702.25 3528.93 219.15 o 6 0 -18 3045.92 3050.76 203.89 o 8 0 -18 1000.44 1146.72 134.19 o 10 0 -18 4958.65 4930.87 251.05 o 12 0 -18 1669.05 1588.83 150.84 o 14 0 -18 771.67 926.18 117.90 o 16 0 -18 615.30 587.40 98.83 o -5 1 -18 373.73 322.65 80.29 o -3 1 -18 131.60 210.60 68.86 o -1 1 -18 641.08 749.94 99.33 o 1 1 -18 1380.90 1553.66 144.42 o 3 1 -18 1137.40 1258.58 107.01 o 5 1 -18 2306.89 2595.21 132.49 o 7 1 -18 868.39 857.65 89.21 o 9 1 -18 1552.28 1767.81 103.72 o 11 1 -18 2477.04 2599.62 121.88 o 13 1 -18 789.54 805.86 122.06 o 15 1 -18 473.00 518.75 99.17 o 17 1 -18 125.67 124.83 66.23 o -4 2 -18 64.25 59.73 55.65 o -2 2 -18 2.08 6.83 55.80 o 0 2 -18 14.80 6.58 55.10 o 2 2 -18 227.77 226.60 66.73 o 4 2 -18 303.34 333.01 66.31 o 6 2 -18 561.90 683.69 77.65 o 8 2 -18 474.02 360.63 101.25 o 10 2 -18 1077.05 1209.48 151.19 o 12 2 -18 512.48 475.75 98.48 o 14 2 -18 239.07 325.60 92.24 o 16 2 -18 16.15 214.99 75.59 o 18 2 -18 89.60 89.12 64.15 o -5 3 -18 54.73 162.64 81.31 o -3 3 -18 39.83 86.76 94.84 o -1 3 -18 62.29 75.72 56.74 o 1 3 -18 349.61 448.67 103.51 o 3 3 -18 159.12 285.73 103.33 o 5 3 -18 25.51 28.09 78.02 o 7 3 -18 202.96 178.58 91.89 o 9 3 -18 105.65 110.96 82.87 o 11 3 -18 195.46 299.25 99.17 o 13 3 -18 75.60 99.87 71.08 o 15 3 -18 132.98 241.69 91.89 o 17 3 -18 31.14 50.63 61.38 o -4 4 -18 172.07 116.71 88.25 o -2 4 -18 2.43 28.09 83.57 o 0 4 -18 420.20 582.55 133.85 o 2 4 -18 941.66 794.76 151.53 o 4 4 -18 691.51 813.49 146.68 o 6 4 -18 307.12 534.35 122.75 o 8 4 -18 272.71 471.93 116.51 o 10 4 -18 798.39 1015.99 154.65 o 12 4 -18 1229.84 1211.56 169.22 o 14 4 -18 1027.74 914.05 149.80 o 16 4 -18 49.37 -21.85 57.91 o -3 5 -18 94.34 -6.24 78.02 o -1 5 -18 122.87 93.62 92.58 o 1 5 -18 803.17 660.22 142.86 o 3 5 -18 1490.06 1598.20 194.88 o 5 5 -18 1851.75 2057.99 210.48 o 7 5 -18 1686.54 1632.87 191.41 o 9 5 -18 1717.93 2219.93 215.68 o 11 5 -18 2656.92 2631.88 218.46 o 13 5 -18 2323.77 2626.67 210.83 o 15 5 -18 1144.57 1203.94 176.15 o -2 6 -18 347.52 437.26 125.87 o 0 6 -18 496.58 515.28 132.81 o 2 6 -18 1071.74 1243.81 184.13 o 4 6 -18 2020.30 1901.61 211.87 o 6 6 -18 1329.23 1611.72 200.42 o 8 6 -18 851.53 898.10 155.00 o 10 6 -18 1037.14 983.75 165.75 o 12 6 -18 1119.21 1189.72 174.07 o 14 6 -18 613.90 620.35 136.62 o 1 7 -18 481.39 702.18 148.76 o 3 7 -18 461.43 543.71 132.11 o 5 7 -18 456.17 482.34 131.42 o 7 7 -18 428.96 462.57 124.14 o 9 7 -18 101.44 -4.85 91.89 o 11 7 -18 26.92 -16.99 71.43 o 13 7 -18 28.75 113.04 79.06 o 4 8 -18 6.21 31.90 96.05 o 6 8 -18 71.06 127.26 92.58 o 8 8 -18 120.89 330.11 101.25 o 10 8 -18 87.04 53.05 84.61 o -7 1 -17 27.43 36.57 93.28 o -5 1 -17 35.80 62.26 81.14 o -3 1 -17 31.66 41.98 62.06 o -1 1 -17 326.83 469.55 80.27 o 1 1 -17 547.82 589.78 86.88 o 3 1 -17 1512.89 1629.13 114.55 o 5 1 -17 279.74 437.86 68.40 o 7 1 -17 956.25 1047.97 90.05 o 9 1 -17 876.67 895.00 81.60 o 11 1 -17 1771.62 1834.31 161.07 o 13 1 -17 918.99 986.21 85.21 o 15 1 -17 586.34 495.86 98.83 o 17 1 -17 230.67 287.11 73.86 o 19 1 -17 343.23 332.89 86.69 o -6 2 -17 227.24 156.66 65.14 o -4 2 -17 156.13 276.97 72.82 o -2 2 -17 628.65 729.09 95.18 o 0 2 -17 1639.06 1953.64 127.84 o 2 2 -17 3756.85 4070.57 309.13 o 4 2 -17 2800.88 2626.83 147.20 o 6 2 -17 1422.59 1759.11 104.03 o 8 2 -17 2487.26 2548.06 207.53 o 10 2 -17 4462.21 4476.27 248.97 o 12 2 -17 5931.74 6307.83 305.84 o 14 2 -17 1578.77 1610.33 171.99 o 16 2 -17 317.59 299.94 91.20 o 18 2 -17 801.42 731.65 122.40 o -5 3 -17 743.23 795.91 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9 -17 681.23 973.69 174.76 o 9 9 -17 593.70 534.00 137.32 o -8 0 -16 671.47 880.76 162.63 o -6 0 -16 304.28 394.95 116.51 o -4 0 -16 900.41 751.07 143.21 o -2 0 -16 2601.86 2646.09 202.85 o 0 0 -16 6329.61 7601.23 338.43 o 2 0 -16 2222.92 2216.46 169.56 o 4 0 -16 1359.52 1493.13 145.64 o 6 0 -16 424.58 412.99 98.48 o 8 0 -16 3203.23 3184.60 185.17 o 10 0 -16 3395.73 3638.16 200.08 o 12 0 -16 3522.44 3456.11 196.96 o 14 0 -16 2861.26 2804.56 182.39 o 16 0 -16 1435.57 1515.67 151.53 o 18 0 -16 1137.38 1346.45 146.33 o -7 1 -16 396.39 513.80 91.54 o -5 1 -16 285.65 271.97 74.37 o -3 1 -16 1282.78 1487.72 204.59 o -1 1 -16 3201.69 3279.97 155.12 o 1 1 -16 3270.12 3641.89 334.62 o 3 1 -16 1626.82 1681.63 107.23 o 5 1 -16 316.12 276.41 59.96 o 7 1 -16 1060.00 1091.06 88.12 o 9 1 -16 3543.85 3008.14 254.00 o 11 1 -16 2426.48 2457.67 115.59 o 13 1 -16 1129.14 967.34 85.24 o 15 1 -16 887.63 901.97 83.75 o 17 1 -16 792.72 914.05 133.50 o 19 1 -16 909.34 1053.10 139.05 o -8 2 -16 63.46 17.33 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