#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015239.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_2015239_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' _publ_section_title ; Oxalate complexes of the (\h^6^-p-cymene)ruthenium(II) fragment: \m-oxalato-\k^2^O^1^,O^2^:\k^2^O^1'^,O^2'^-bis[(\h^6^-p-cymene)(triphenylphosphine-\kP)ruthenium(II)] bis(tetrafluoroborate) and (\h^6^-p-cymene)(oxalato-\k^2^O,O')(pyridine-3,5-dicarboxylic acid-\kN)ruthenium(II) ; _journal_coeditor_code FG1886 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m166 _journal_page_last m170 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.647 _cell_angle_beta 106.062 _cell_angle_gamma 90.165 _cell_length_a 7.8754 _cell_length_b 9.0005 _cell_length_c 13.6905 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fg1886IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd77 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.46 _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 2438.21 2579.71 21.05 o 2 0 0 996.21 945.81 11.03 o 3 0 0 2412.02 2265.47 21.56 o 4 0 0 4877.33 5012.33 44.53 o 5 0 0 1123.82 1083.37 25.25 o 6 0 0 2.47 9.81 8.16 o 7 0 0 1497.70 1459.39 78.73 o 8 0 0 870.46 834.74 29.20 o 9 0 0 267.08 269.93 27.45 o -9 1 0 216.52 221.62 20.16 o -8 1 0 343.87 283.67 18.12 o -7 1 0 441.41 423.99 19.44 o -6 1 0 150.93 166.11 16.71 o -5 1 0 2151.72 2133.40 53.73 o -4 1 0 0.04 -1.11 3.33 o -3 1 0 710.71 624.29 10.73 o -2 1 0 2100.73 2190.67 20.45 o -1 1 0 665.51 721.64 8.47 o 0 1 0 1780.62 1946.95 16.24 o 1 1 0 1241.36 1249.67 12.10 o 2 1 0 2896.73 2821.55 104.69 o 3 1 0 411.38 392.72 17.07 o 4 1 0 3000.48 3065.24 42.13 o 5 1 0 2718.44 2727.45 43.96 o 6 1 0 5.30 -3.34 9.27 o 7 1 0 88.89 88.54 12.96 o 8 1 0 251.40 251.19 19.62 o 9 1 0 448.33 511.45 26.50 o -9 2 0 122.02 90.23 15.41 o -8 2 0 785.58 756.17 26.99 o -7 2 0 344.51 300.82 16.88 o -6 2 0 302.24 286.79 15.57 o -5 2 0 3700.95 3715.74 38.23 o -4 2 0 1825.31 1891.69 23.27 o -3 2 0 1872.11 1753.19 20.39 o -2 2 0 5150.08 5581.74 59.05 o -1 2 0 20990.19 22541.70 151.05 o 0 2 0 1163.71 1141.70 12.32 o 1 2 0 753.48 876.33 11.61 o 2 2 0 5796.12 5910.01 59.11 o 3 2 0 20.18 5.85 3.50 o 4 2 0 3527.33 3317.34 45.41 o 5 2 0 1209.06 1243.72 28.56 o 6 2 0 1241.84 1335.07 75.19 o 7 2 0 1634.80 1577.81 37.48 o 8 2 0 32.58 35.81 17.07 o 9 2 0 384.06 417.55 24.71 o -9 3 0 125.56 143.16 26.07 o -8 3 0 31.92 35.66 11.50 o -7 3 0 408.87 430.60 16.52 o -6 3 0 2139.58 2200.72 91.25 o -5 3 0 188.44 201.74 9.76 o -4 3 0 1011.09 988.90 16.87 o -3 3 0 143.86 130.43 6.67 o -2 3 0 1723.63 1690.98 18.64 o -1 3 0 3743.15 3621.56 85.02 o 0 3 0 28.81 27.62 3.48 o 1 3 0 639.41 583.10 10.49 o 2 3 0 20.95 16.19 3.69 o 3 3 0 1348.96 1317.73 17.56 o 4 3 0 578.97 535.70 10.69 o 5 3 0 30.35 15.16 15.27 o 6 3 0 283.20 282.54 17.29 o 7 3 0 377.05 340.56 19.87 o 8 3 0 390.14 341.86 21.66 o -8 4 0 318.66 297.06 28.56 o -7 4 0 1.23 -16.17 11.47 o -6 4 0 822.58 876.97 38.19 o -5 4 0 49.65 59.27 8.81 o -4 4 0 1268.65 1225.73 28.91 o -3 4 0 1084.76 1141.63 16.97 o -2 4 0 8520.48 9096.34 68.58 o -1 4 0 3070.69 3141.23 39.57 o 0 4 0 542.09 466.97 19.46 o 1 4 0 2611.65 2558.78 26.61 o 2 4 0 19.84 15.20 4.66 o 3 4 0 1594.39 1484.70 20.78 o 4 4 0 1519.97 1495.47 31.16 o 5 4 0 85.00 89.96 21.46 o 6 4 0 1567.99 1520.96 61.74 o 7 4 0 6.64 5.43 10.70 o 8 4 0 595.24 653.94 39.49 o -8 5 0 13.39 15.44 16.67 o -7 5 0 1398.40 1336.01 51.68 o -6 5 0 69.20 68.89 13.65 o -5 5 0 880.57 882.24 25.02 o -4 5 0 1107.54 1141.39 26.96 o -3 5 0 242.81 255.96 13.87 o -2 5 0 2280.53 2157.09 36.55 o -1 5 0 243.71 266.49 12.34 o 0 5 0 2165.88 2197.95 24.48 o 1 5 0 1212.52 1243.51 25.60 o 2 5 0 352.42 355.17 11.07 o 3 5 0 690.85 649.78 15.08 o 4 5 0 90.93 88.69 14.32 o 5 5 0 686.23 654.71 23.62 o 6 5 0 714.70 691.91 26.13 o 7 5 0 352.17 363.22 23.12 o 8 5 0 622.65 636.93 29.55 o -8 6 0 289.63 357.16 32.91 o -7 6 0 1218.99 1294.26 53.02 o -6 6 0 0.02 7.55 10.80 o -5 6 0 1489.72 1500.83 45.95 o -4 6 0 77.49 73.66 11.46 o -3 6 0 1179.27 1199.38 48.51 o -2 6 0 404.26 381.72 16.57 o -1 6 0 26.50 16.40 17.39 o 0 6 0 957.71 937.42 23.39 o 1 6 0 1442.61 1414.82 21.67 o 2 6 0 515.48 498.94 13.92 o 3 6 0 2067.50 2089.85 29.46 o 4 6 0 93.69 123.04 27.96 o 5 6 0 1778.20 1794.06 39.66 o 6 6 0 19.93 11.43 21.64 o 7 6 0 235.19 261.13 21.76 o -7 7 0 198.94 239.72 29.28 o -6 7 0 416.88 457.12 26.43 o -5 7 0 610.44 554.61 22.60 o -4 7 0 137.72 146.98 21.20 o -3 7 0 2111.88 2159.72 61.26 o -2 7 0 188.74 228.44 39.51 o -1 7 0 704.61 714.17 22.53 o 0 7 0 1149.20 1063.02 32.19 o 1 7 0 130.17 107.38 12.33 o 2 7 0 717.19 772.62 30.91 o 3 7 0 260.55 255.82 19.55 o 4 7 0 465.83 474.88 21.13 o 5 7 0 1009.24 1028.24 32.17 o 6 7 0 29.07 45.25 14.39 o -6 8 0 477.74 488.29 23.79 o -5 8 0 418.57 419.62 21.66 o -4 8 0 410.27 376.50 19.80 o -3 8 0 1909.81 1862.23 40.24 o -2 8 0 541.65 463.51 27.75 o -1 8 0 842.68 822.26 25.99 o 0 8 0 337.02 346.19 17.94 o 1 8 0 677.41 669.85 23.30 o 2 8 0 853.76 884.66 26.68 o 3 8 0 25.35 26.76 17.89 o 4 8 0 1515.52 1366.74 53.14 o 5 8 0 313.09 349.24 35.17 o 6 8 0 108.47 106.39 26.49 o -5 9 0 44.80 51.77 12.62 o -4 9 0 555.93 565.34 27.50 o -3 9 0 277.99 292.78 20.31 o -2 9 0 437.72 443.92 21.53 o -1 9 0 1379.11 1409.42 36.12 o 0 9 0 69.64 89.94 13.80 o 1 9 0 588.31 600.80 24.09 o 2 9 0 745.35 734.97 26.33 o 3 9 0 0.84 12.84 15.83 o 4 9 0 229.06 336.74 34.40 o -4 10 0 179.58 211.97 20.37 o -3 10 0 283.44 303.85 22.27 o -2 10 0 91.24 85.74 15.20 o -1 10 0 716.89 750.76 59.08 o 0 10 0 6.68 10.25 10.76 o 1 10 0 759.78 804.29 29.32 o 2 10 0 94.08 99.53 15.24 o 3 10 0 1150.58 1173.16 53.82 o 0 -11 1 134.53 153.21 18.11 o 1 -11 1 652.08 694.99 40.98 o -3 -10 1 169.09 188.77 27.79 o -2 -10 1 865.22 944.99 31.29 o -1 -10 1 7.63 -11.42 9.90 o 0 -10 1 859.57 810.57 29.18 o 1 -10 1 574.75 538.13 24.74 o 2 -10 1 58.26 78.66 14.96 o 3 -10 1 90.87 79.08 14.50 o 4 -10 1 8.11 27.59 12.78 o -5 -9 1 500.51 593.82 40.94 o -4 -9 1 211.31 251.65 29.74 o -3 -9 1 187.32 252.99 29.55 o -2 -9 1 854.71 846.24 27.99 o -1 -9 1 166.74 141.81 35.21 o 0 -9 1 1392.70 1477.54 35.97 o 1 -9 1 55.63 38.50 11.50 o 2 -9 1 1128.72 1084.74 37.31 o 3 -9 1 360.54 369.06 20.38 o 4 -9 1 29.98 20.00 10.98 o 5 -9 1 334.46 307.97 19.82 o -6 -8 1 138.28 172.56 29.97 o -5 -8 1 705.53 728.92 42.28 o -4 -8 1 103.46 96.98 21.56 o -3 -8 1 584.56 627.15 22.77 o -2 -8 1 9.14 17.45 9.41 o -1 -8 1 984.67 998.85 70.07 o 0 -8 1 1024.28 1156.39 29.86 o 1 -8 1 3.46 1.70 9.84 o 2 -8 1 462.44 443.65 20.24 o 3 -8 1 41.80 64.93 11.34 o 4 -8 1 660.14 640.32 35.13 o 5 -8 1 507.54 465.54 22.03 o 6 -8 1 72.76 51.17 12.84 o -7 -7 1 11.96 -5.20 12.97 o -6 -7 1 804.79 800.80 29.85 o -5 -7 1 690.87 709.66 26.55 o -4 -7 1 567.71 554.57 22.01 o -3 -7 1 818.66 842.39 23.51 o -2 -7 1 0.40 -6.39 13.61 o -1 -7 1 2219.98 2308.58 51.87 o 0 -7 1 379.03 434.79 17.89 o 1 -7 1 434.16 400.15 17.89 o 2 -7 1 723.46 721.80 34.37 o 3 -7 1 12.72 8.12 16.88 o 4 -7 1 1959.31 1907.37 106.96 o 5 -7 1 303.70 282.88 23.66 o 6 -7 1 400.71 384.26 20.14 o 7 -7 1 608.46 640.96 39.99 o -7 -6 1 0.59 -6.29 14.32 o -6 -6 1 1035.92 1081.52 32.74 o -5 -6 1 132.14 131.93 14.91 o -4 -6 1 1346.62 1373.24 32.50 o -3 -6 1 690.85 686.07 16.73 o -2 -6 1 1641.54 1635.47 26.96 o -1 -6 1 1757.25 1705.86 23.93 o 0 -6 1 168.89 180.94 16.00 o 1 -6 1 3646.33 3733.28 50.63 o 2 -6 1 63.90 67.38 10.16 o 3 -6 1 301.46 291.97 15.47 o 4 -6 1 768.62 756.72 23.44 o 5 -6 1 170.98 176.87 18.58 o 6 -6 1 491.35 493.82 20.86 o 7 -6 1 241.26 291.29 30.01 o -8 -5 1 14.00 15.46 12.67 o -7 -5 1 284.87 325.24 21.78 o -6 -5 1 2643.50 2598.85 49.32 o -5 -5 1 0.51 8.04 8.79 o -4 -5 1 1401.54 1398.73 30.94 o -3 -5 1 62.68 59.57 6.89 o -2 -5 1 7209.81 7539.38 76.08 o -1 -5 1 3725.37 3968.95 38.16 o 0 -5 1 100.82 122.63 10.23 o 1 -5 1 203.03 156.55 6.90 o 2 -5 1 317.27 318.33 9.12 o 3 -5 1 1610.80 1571.27 21.50 o 4 -5 1 799.97 792.55 22.36 o 5 -5 1 668.46 690.80 21.92 o 6 -5 1 2810.34 2801.60 72.71 o 7 -5 1 53.37 50.31 16.51 o 8 -5 1 481.44 507.62 35.28 o -8 -4 1 102.71 90.92 19.65 o -7 -4 1 1521.54 1562.42 39.31 o -6 -4 1 106.13 105.39 13.27 o -5 -4 1 476.44 473.55 29.49 o -4 -4 1 965.67 919.86 16.44 o -3 -4 1 1081.41 1062.62 17.46 o -2 -4 1 4491.70 4596.12 41.49 o -1 -4 1 2554.60 2627.12 27.15 o 0 -4 1 4469.13 4586.79 39.07 o 1 -4 1 2655.35 2671.36 26.09 o 2 -4 1 287.04 262.80 8.13 o 3 -4 1 7086.09 7240.02 59.43 o 4 -4 1 283.99 258.32 10.13 o 5 -4 1 575.96 575.10 15.06 o 6 -4 1 252.94 241.79 14.88 o 7 -4 1 785.94 795.40 39.49 o 8 -4 1 664.38 650.17 38.23 o -9 -3 1 161.44 186.18 20.56 o -8 -3 1 5.77 -11.62 13.61 o -7 -3 1 1029.45 1011.70 30.63 o -6 -3 1 247.70 239.48 16.83 o -5 -3 1 1229.42 1259.36 29.26 o -4 -3 1 246.10 214.03 16.25 o -3 -3 1 62.94 61.27 7.66 o -2 -3 1 970.79 858.40 13.32 o -1 -3 1 1225.90 1290.65 16.02 o 0 -3 1 23.23 48.68 4.19 o 1 -3 1 2564.27 2649.50 25.93 o 2 -3 1 6022.28 6181.36 76.62 o 3 -3 1 5669.59 5861.47 49.34 o 4 -3 1 321.61 351.09 10.57 o 5 -3 1 2332.01 2317.14 29.50 o 6 -3 1 143.17 161.42 28.59 o 7 -3 1 102.66 92.37 12.34 o 8 -3 1 74.81 81.88 21.25 o -9 -2 1 33.76 19.15 12.57 o -8 -2 1 722.51 698.95 27.32 o -7 -2 1 155.83 167.20 15.43 o -6 -2 1 224.72 251.26 16.33 o -5 -2 1 1487.93 1457.67 30.37 o -4 -2 1 12.01 8.13 3.21 o -3 -2 1 4094.20 4165.77 54.08 o -2 -2 1 3415.38 3449.02 29.64 o -1 -2 1 1863.03 2046.21 19.48 o 0 -2 1 1508.34 1568.45 15.53 o 1 -2 1 100.65 77.99 4.75 o 2 -2 1 2849.03 2691.37 27.52 o 3 -2 1 443.10 406.79 9.70 o 4 -2 1 902.76 798.97 14.62 o 5 -2 1 2686.45 2689.72 41.81 o 6 -2 1 558.60 513.89 47.92 o 7 -2 1 1532.67 1513.34 35.16 o 8 -2 1 249.36 233.77 32.36 o 9 -2 1 226.18 238.93 20.50 o -9 -1 1 16.55 6.45 16.11 o -8 -1 1 692.46 659.67 25.92 o -7 -1 1 24.35 26.30 11.43 o -6 -1 1 1173.49 1194.30 29.26 o -5 -1 1 343.30 296.57 14.65 o -4 -1 1 1854.73 1871.46 26.96 o -3 -1 1 4428.26 4376.66 36.02 o -2 -1 1 71.33 86.95 5.43 o -1 -1 1 6962.37 7271.98 50.89 o 0 -1 1 4755.51 5092.78 36.56 o 1 -1 1 1255.26 1319.49 18.84 o 2 -1 1 2858.74 2925.97 25.64 o 3 -1 1 56.61 70.72 5.09 o 4 -1 1 3016.99 2985.23 29.82 o 5 -1 1 111.52 135.09 17.64 o 6 -1 1 1162.13 1236.22 30.29 o 7 -1 1 667.71 640.31 33.09 o 8 -1 1 24.43 21.83 16.65 o 9 -1 1 829.37 850.04 31.88 o -9 0 1 339.98 317.28 21.02 o -8 0 1 393.11 394.27 20.56 o -7 0 1 83.15 94.25 12.45 o -6 0 1 1222.16 1208.15 28.74 o -5 0 1 273.51 282.10 18.77 o -4 0 1 1501.36 1432.39 21.37 o -3 0 1 1111.62 1026.73 25.93 o -2 0 1 153.91 124.26 5.07 o -1 0 1 7418.30 7978.69 55.19 o 0 0 1 1119.31 982.72 21.73 o 1 0 1 9419.94 9864.03 91.48 o 2 0 1 7905.03 8694.04 63.23 o 3 0 1 418.40 374.02 10.65 o 4 0 1 7408.11 7670.48 80.36 o 5 0 1 184.46 184.84 12.88 o 6 0 1 600.01 585.24 21.67 o 7 0 1 442.41 466.79 48.01 o 8 0 1 150.59 169.53 31.02 o 9 0 1 407.75 404.52 37.35 o -9 1 1 1477.27 1458.21 39.57 o -8 1 1 104.28 89.72 15.98 o -7 1 1 749.83 772.11 25.02 o -6 1 1 707.12 667.53 21.61 o -5 1 1 4.54 7.61 4.58 o -4 1 1 403.93 370.23 9.58 o -3 1 1 861.79 776.47 12.17 o -2 1 1 1699.21 1771.72 17.77 o -1 1 1 21223.17 22336.60 203.56 o 0 1 1 1493.71 1930.76 132.00 o 1 1 1 6988.28 7312.61 52.14 o 2 1 1 522.55 520.30 14.64 o 3 1 1 5626.08 5616.15 60.29 o 4 1 1 366.19 332.87 14.04 o 5 1 1 490.79 499.50 18.77 o 6 1 1 1379.21 1364.59 32.50 o 7 1 1 526.28 538.99 22.76 o 8 1 1 473.92 502.47 24.17 o 9 1 1 177.49 213.12 21.04 o -9 2 1 47.70 62.37 13.61 o -8 2 1 105.71 64.53 12.45 o -7 2 1 1108.89 1117.14 49.45 o -6 2 1 564.65 602.98 20.65 o -5 2 1 1369.23 1378.37 25.58 o -4 2 1 1863.56 1823.93 22.74 o -3 2 1 24.34 21.03 5.33 o -2 2 1 3150.76 3142.29 27.45 o -1 2 1 1314.10 1290.86 27.79 o 1 2 1 350.03 330.32 7.70 o 2 2 1 169.77 180.73 6.54 o 3 2 1 6505.21 6377.63 67.59 o 4 2 1 195.36 180.51 12.19 o 5 2 1 133.28 103.61 12.07 o 6 2 1 557.26 546.45 47.82 o 7 2 1 25.43 17.21 10.42 o 8 2 1 479.25 432.16 23.00 o -9 3 1 475.75 460.64 34.67 o -8 3 1 39.48 50.80 17.51 o -7 3 1 248.98 254.45 15.69 o -6 3 1 2.15 -4.13 7.34 o -5 3 1 3255.56 3344.11 36.81 o -4 3 1 906.88 864.15 15.56 o -3 3 1 1884.10 2009.49 22.75 o -2 3 1 16907.36 17794.58 122.21 o -1 3 1 3288.02 3485.40 50.84 o 0 3 1 39.21 29.08 5.06 o 1 3 1 1569.43 1433.49 17.44 o 2 3 1 2350.52 2333.27 24.58 o 3 3 1 2283.48 2267.86 24.67 o 4 3 1 167.87 165.28 12.53 o 5 3 1 1024.98 1001.88 27.13 o 6 3 1 232.56 228.52 17.40 o 7 3 1 865.95 869.52 29.66 o 8 3 1 382.58 377.78 34.56 o -8 4 1 884.07 858.59 42.81 o -7 4 1 808.62 793.03 38.76 o -6 4 1 494.42 488.71 18.83 o -5 4 1 1134.66 1178.81 21.51 o -4 4 1 181.66 194.27 17.78 o -3 4 1 988.92 926.96 26.08 o -2 4 1 367.63 370.97 20.22 o -1 4 1 3744.88 3859.90 46.05 o 0 4 1 4076.20 4230.11 36.73 o 1 4 1 7.91 15.30 4.16 o 2 4 1 2599.79 2587.31 28.43 o 3 4 1 86.45 101.00 7.01 o 4 4 1 1707.07 1686.05 53.17 o 5 4 1 566.95 560.06 21.90 o 6 4 1 265.24 250.47 17.67 o 7 4 1 772.41 758.31 51.80 o 8 4 1 24.59 17.81 12.49 o -8 5 1 358.64 387.78 32.03 o -7 5 1 389.62 431.70 31.08 o -6 5 1 627.95 619.54 22.01 o -5 5 1 160.63 193.22 15.16 o -4 5 1 33.17 26.50 8.80 o -3 5 1 8415.07 8563.26 127.32 o -2 5 1 22.57 7.13 8.73 o -1 5 1 237.65 188.13 20.89 o 0 5 1 2531.56 2562.85 27.22 o 1 5 1 1742.56 1731.37 22.77 o 2 5 1 2007.54 1946.64 25.49 o 3 5 1 230.77 242.52 10.67 o 4 5 1 403.86 409.01 18.91 o 5 5 1 241.20 244.39 17.73 o 6 5 1 273.85 289.87 20.66 o 7 5 1 433.20 426.89 25.55 o -8 6 1 532.66 620.54 39.68 o -7 6 1 116.43 96.26 20.72 o -6 6 1 882.38 871.81 27.60 o -5 6 1 298.58 259.93 15.93 o -4 6 1 1743.32 1698.61 35.63 o -3 6 1 1834.79 1704.22 34.76 o -2 6 1 533.48 575.65 29.44 o -1 6 1 1424.99 1367.43 29.01 o 0 6 1 158.99 155.49 14.37 o 1 6 1 1699.74 1780.87 33.24 o 2 6 1 782.16 720.39 16.40 o 3 6 1 504.80 510.63 14.97 o 4 6 1 913.29 923.65 27.23 o 5 6 1 609.98 607.24 24.24 o 6 6 1 908.39 873.07 30.48 o 7 6 1 19.31 -1.02 12.23 o -7 7 1 532.90 500.24 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