#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015238.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_2015238_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 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 95.815 _cell_angle_gamma 90.000 _cell_length_a 9.4503 _cell_length_b 16.8493 _cell_length_c 16.8539 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file fg1886Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd75 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.14 _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 1 0 0 15084.18 15979.55 299.32 o 2 0 0 1524.90 1475.14 39.87 o 3 0 0 37148.25 37014.12 413.36 o 4 0 0 1169.57 1144.79 47.35 o 5 0 0 382.91 409.10 48.08 o 6 0 0 12386.71 12503.36 217.43 o 7 0 0 2349.64 2264.64 82.32 o 8 0 0 1013.85 1080.86 100.04 o 9 0 0 1449.38 1375.68 73.33 o 10 0 0 378.58 309.27 140.87 o 1 1 0 42744.21 45255.49 343.07 o 2 1 0 62.58 24.63 15.36 o 3 1 0 649.92 626.05 26.22 o 4 1 0 3926.87 3839.55 57.50 o 5 1 0 3144.35 3094.83 65.00 o 6 1 0 1577.43 1522.00 45.93 o 7 1 0 973.59 1012.49 57.01 o 8 1 0 882.64 1132.97 52.59 o 9 1 0 854.29 953.83 59.66 o 10 1 0 1422.82 1465.33 85.52 o 11 1 0 854.74 777.39 105.23 o 0 2 0 4562.25 4397.43 59.90 o 1 2 0 3961.37 4088.68 57.11 o 2 2 0 1069.11 1095.95 26.56 o 3 2 0 728.86 724.07 26.96 o 4 2 0 2.19 1.22 18.06 o 5 2 0 177.12 129.07 24.33 o 6 2 0 273.17 158.33 37.30 o 7 2 0 71.54 23.98 28.90 o 8 2 0 1452.17 1464.19 52.97 o 9 2 0 1507.94 1402.95 66.00 o 10 2 0 122.38 53.26 75.57 o 11 2 0 13.44 43.16 88.68 o 1 3 0 1380.32 1482.78 26.65 o 2 3 0 1604.85 1518.78 31.77 o 3 3 0 1.96 -23.51 16.07 o 4 3 0 8590.32 8557.97 94.99 o 5 3 0 7428.29 7618.85 94.25 o 6 3 0 77.82 69.13 25.87 o 7 3 0 3723.56 3552.02 71.21 o 8 3 0 7768.13 8111.91 117.03 o 9 3 0 152.54 14.12 64.83 o 10 3 0 1457.64 1256.76 157.41 o 11 3 0 609.83 461.15 101.10 o 12 3 0 25.28 -77.59 64.78 o 0 4 0 63834.80 68985.20 726.81 o 1 4 0 137.28 163.83 19.99 o 2 4 0 827.56 806.09 40.36 o 3 4 0 17298.97 17395.75 155.01 o 4 4 0 2271.47 2194.77 43.84 o 5 4 0 3848.51 3763.13 62.87 o 6 4 0 10982.87 10789.68 126.38 o 7 4 0 2167.85 2020.04 55.65 o 8 4 0 387.33 335.84 50.08 o 9 4 0 5246.24 5147.99 185.21 o 10 4 0 1029.67 885.75 107.47 o 11 4 0 186.69 95.33 81.23 o 12 4 0 780.95 973.90 168.22 o 1 5 0 9.41 9.15 17.38 o 2 5 0 11363.13 11335.33 107.75 o 3 5 0 3347.55 3662.59 53.15 o 4 5 0 2863.60 2700.89 49.00 o 5 5 0 4511.43 4301.38 68.30 o 6 5 0 272.04 307.61 32.43 o 7 5 0 1557.75 1497.62 50.35 o 8 5 0 3208.73 3126.96 91.54 o 9 5 0 626.10 629.82 94.03 o 10 5 0 1984.71 1917.99 139.37 o 11 5 0 424.92 442.63 105.35 o 0 6 0 7024.85 7202.27 111.00 o 1 6 0 51.82 67.28 23.36 o 2 6 0 1368.70 1315.43 32.70 o 3 6 0 1388.83 1306.96 33.56 o 4 6 0 268.68 233.18 24.25 o 5 6 0 4.09 -7.54 21.82 o 6 6 0 656.04 638.72 39.99 o 7 6 0 12.34 36.28 40.24 o 8 6 0 175.18 190.29 45.36 o 9 6 0 101.99 63.83 72.37 o 10 6 0 5.89 -44.71 74.36 o 11 6 0 93.55 -44.46 83.04 o 1 7 0 3990.55 4077.04 102.01 o 2 7 0 2439.99 2360.55 46.75 o 3 7 0 556.00 653.76 50.32 o 4 7 0 4009.57 3741.82 60.60 o 5 7 0 1059.58 947.87 68.97 o 6 7 0 231.60 213.30 44.48 o 7 7 0 462.44 688.53 60.23 o 8 7 0 2457.94 2389.01 149.57 o 9 7 0 188.99 129.45 102.33 o 10 7 0 521.89 394.07 96.44 o 11 7 0 1238.69 1629.82 167.36 o 0 8 0 6795.75 7272.26 121.42 o 1 8 0 512.00 384.31 41.27 o 2 8 0 4091.11 4139.11 62.30 o 3 8 0 15939.67 15949.25 154.87 o 4 8 0 1520.44 1419.44 40.63 o 5 8 0 6736.59 6993.36 127.95 o 6 8 0 5416.01 5643.97 119.89 o 7 8 0 571.31 642.11 58.81 o 8 8 0 932.95 855.12 67.72 o 9 8 0 4669.24 4857.48 191.96 o 10 8 0 1411.85 1287.92 136.32 o 11 8 0 266.47 225.46 98.19 o 1 9 0 3055.27 3284.52 57.02 o 2 9 0 3463.36 3252.78 65.13 o 3 9 0 358.35 311.21 28.07 o 4 9 0 7954.88 7848.14 112.12 o 5 9 0 2459.92 2429.96 78.46 o 6 9 0 301.78 409.64 55.89 o 7 9 0 2128.21 2165.38 81.76 o 8 9 0 2756.85 3131.10 100.76 o 9 9 0 730.37 781.83 108.54 o 10 9 0 839.29 774.91 189.82 o 11 9 0 662.69 556.31 116.86 o 0 10 0 857.55 1014.78 55.04 o 1 10 0 2776.71 2728.66 57.38 o 2 10 0 240.13 201.65 28.87 o 3 10 0 0.04 -33.45 23.47 o 4 10 0 2247.23 2342.30 77.82 o 5 10 0 79.05 33.59 40.96 o 6 10 0 344.80 371.39 58.91 o 7 10 0 382.90 443.64 131.53 o 8 10 0 25.66 56.99 48.14 o 9 10 0 45.28 -4.98 77.53 o 10 10 0 42.90 68.42 86.04 o 1 11 0 4425.59 4686.24 75.88 o 2 11 0 14121.99 14591.86 188.55 o 3 11 0 1637.43 1611.88 86.44 o 4 11 0 1974.10 1956.62 97.77 o 5 11 0 5390.59 5498.39 123.40 o 6 11 0 76.92 55.12 43.32 o 7 11 0 32.43 8.85 43.11 o 8 11 0 917.25 926.31 105.76 o 9 11 0 77.24 -23.34 78.44 o 10 11 0 761.31 776.53 206.71 o 0 12 0 4574.31 4529.33 110.26 o 1 12 0 1789.23 1820.48 73.62 o 2 12 0 193.37 163.39 43.86 o 3 12 0 5172.70 5332.06 115.44 o 4 12 0 4696.44 4752.39 113.53 o 5 12 0 2535.19 2532.29 86.73 o 6 12 0 2356.72 2278.48 86.26 o 7 12 0 707.92 618.91 66.87 o 8 12 0 404.56 398.85 97.30 o 9 12 0 1194.53 1259.42 137.53 o 1 13 0 3433.45 3373.56 70.82 o 2 13 0 2518.34 2502.80 87.91 o 3 13 0 1983.71 1979.54 76.82 o 4 13 0 635.76 663.85 62.88 o 5 13 0 1409.15 1520.61 79.10 o 6 13 0 75.66 31.98 43.96 o 7 13 0 46.91 30.15 50.02 o 8 13 0 160.23 164.47 57.48 o 9 13 0 53.64 -82.67 82.54 o 0 14 0 969.28 1132.12 107.43 o 1 14 0 670.31 778.79 62.57 o 2 14 0 1869.72 1830.64 75.65 o 3 14 0 820.29 807.59 65.93 o 4 14 0 7.18 5.62 41.37 o 5 14 0 79.20 20.22 43.81 o 6 14 0 58.57 33.61 49.20 o 7 14 0 39.21 95.93 53.09 o 8 14 0 4.39 -19.30 52.49 o 9 14 0 184.09 80.56 93.43 o 1 15 0 1456.11 1511.04 74.44 o 2 15 0 2858.33 3102.70 95.13 o 3 15 0 157.07 53.83 44.89 o 4 15 0 312.42 235.40 52.56 o 5 15 0 1340.43 1640.85 114.17 o 6 15 0 138.64 122.49 54.75 o 7 15 0 777.29 847.09 78.66 o 8 15 0 2275.29 2275.18 101.88 o 0 16 0 1004.85 991.00 144.61 o 1 16 0 366.83 364.46 53.47 o 2 16 0 2478.51 2484.34 89.88 o 3 16 0 1249.65 1365.32 105.52 o 4 16 0 2104.16 2016.29 87.09 o 5 16 0 1150.13 1310.45 88.32 o 6 16 0 1989.17 2025.98 98.29 o 7 16 0 1268.70 1413.32 113.23 o 8 16 0 367.33 448.27 88.44 o 1 17 0 2046.98 2088.90 122.74 o 2 17 0 404.42 504.81 61.62 o 3 17 0 27.72 -48.45 45.02 o 4 17 0 1126.05 1330.25 108.98 o 5 17 0 2330.73 2131.75 96.08 o 6 17 0 33.74 49.31 56.36 o 7 17 0 403.96 382.69 70.54 o 0 18 0 215.48 220.74 97.40 o 1 18 0 51.28 28.54 90.68 o 2 18 0 89.94 -27.39 58.38 o 3 18 0 0.34 -61.84 46.14 o 4 18 0 5.85 -42.10 50.89 o 5 18 0 27.07 -60.83 54.73 o 6 18 0 1.38 -69.44 57.34 o 1 19 0 1195.69 1249.11 124.08 o 2 19 0 319.14 285.59 83.08 o 3 19 0 80.78 46.82 72.36 o 4 19 0 1503.14 1608.37 159.95 o 5 19 0 1005.60 961.59 92.24 o 6 19 0 0.26 -66.55 63.37 o 0 20 0 3392.08 3716.90 243.88 o 1 20 0 327.61 233.09 80.88 o 2 20 0 1063.07 1187.93 256.34 o 3 20 0 2203.27 2459.84 239.88 o 4 20 0 824.17 969.65 176.59 o 1 21 0 339.25 373.71 92.99 o 2 21 0 61.56 91.63 83.70 o 3 21 0 200.45 59.38 137.38 o -11 1 1 247.76 83.19 115.60 o -10 1 1 1193.08 1050.24 188.84 o -9 1 1 3146.33 3065.40 78.46 o -8 1 1 273.49 255.56 38.52 o -7 1 1 531.36 492.28 40.24 o -6 1 1 5196.09 5242.75 81.28 o -5 1 1 728.57 857.18 41.10 o -4 1 1 21105.96 21281.07 188.00 o -3 1 1 15343.92 16149.53 142.55 o -2 1 1 3540.66 3878.63 46.22 o -1 1 1 32096.56 34058.31 361.01 o 0 1 1 23522.80 24118.69 377.32 o 1 1 1 3115.66 3480.67 36.00 o 2 1 1 8095.33 8628.19 114.71 o 3 1 1 1398.97 1271.70 36.04 o 4 1 1 313.68 225.17 20.74 o 5 1 1 11579.20 11471.99 134.50 o 6 1 1 4958.51 5150.93 79.75 o 7 1 1 54.63 41.37 28.03 o 8 1 1 3164.56 3074.04 78.69 o 9 1 1 2602.07 2674.07 80.44 o 10 1 1 274.24 243.59 53.64 o 11 1 1 1121.86 1032.34 117.25 o -11 2 1 1380.49 978.18 130.28 o -10 2 1 9.58 -68.61 69.26 o -9 2 1 1197.55 1341.22 66.35 o -8 2 1 4079.54 3979.63 80.22 o -7 2 1 470.22 494.73 42.59 o -6 2 1 1341.48 1283.94 42.27 o -5 2 1 26880.19 27081.71 220.26 o -4 2 1 1213.04 1047.32 32.30 o -3 2 1 3.34 -19.31 16.02 o -2 2 1 74952.21 79268.98 1045.07 o -1 2 1 24005.54 24777.38 308.33 o 0 2 1 1072.44 980.32 17.15 o 1 2 1 27406.04 28701.85 221.22 o 2 2 1 28589.24 29981.94 236.28 o 3 2 1 601.28 654.62 25.55 o 4 2 1 18183.36 18120.81 165.41 o 5 2 1 5537.04 5624.44 77.68 o 6 2 1 4952.78 4829.95 76.92 o 7 2 1 1728.81 1766.99 53.65 o 8 2 1 1586.53 1584.53 67.24 o 9 2 1 979.04 975.94 88.03 o 10 2 1 2260.11 2003.80 109.32 o 11 2 1 968.78 762.66 105.91 o 12 2 1 188.68 240.22 89.04 o -12 3 1 387.62 361.78 161.79 o -11 3 1 115.99 61.93 77.71 o -10 3 1 421.24 127.16 75.68 o -9 3 1 116.26 35.21 41.49 o -8 3 1 972.77 1353.93 54.01 o -7 3 1 2410.29 2279.60 58.62 o -6 3 1 3063.25 2954.96 60.14 o -5 3 1 1277.29 1308.56 39.30 o -4 3 1 27189.29 30015.77 251.64 o -3 3 1 6351.66 6031.02 68.92 o -2 3 1 845.28 817.62 23.15 o -1 3 1 21952.75 23401.16 205.39 o 0 3 1 5733.77 5978.22 58.03 o 1 3 1 3053.85 3415.41 66.77 o 2 3 1 5165.74 4927.90 63.48 o 3 3 1 6609.11 6513.32 74.26 o 4 3 1 1410.98 1461.20 36.75 o 5 3 1 1827.48 1734.22 43.17 o 6 3 1 2215.59 2151.45 53.75 o 7 3 1 254.58 204.89 33.69 o 8 3 1 950.72 1129.83 81.38 o 9 3 1 413.72 305.94 51.33 o 10 3 1 84.52 46.69 74.12 o 11 3 1 1568.68 1868.34 141.62 o 12 3 1 1312.17 1265.57 131.73 o -12 4 1 8.40 25.41 93.29 o -11 4 1 12.07 62.06 82.37 o -10 4 1 204.53 173.83 82.31 o -8 4 1 201.97 157.71 43.33 o -7 4 1 1225.01 1271.72 49.30 o -6 4 1 706.04 941.31 85.58 o -5 4 1 26.37 -29.71 19.81 o -4 4 1 3496.50 3621.89 56.15 o -3 4 1 1024.02 1117.53 50.07 o -2 4 1 895.18 828.17 30.48 o -1 4 1 749.41 793.53 23.62 o 0 4 1 6406.15 6851.27 91.12 o 1 4 1 24.08 33.06 18.77 o 2 4 1 4870.39 4927.65 59.62 o 3 4 1 4119.71 4393.42 59.45 o 4 4 1 5032.73 5141.13 69.91 o 5 4 1 1808.84 1903.54 46.41 o 6 4 1 39.01 35.26 25.87 o 7 4 1 193.78 137.63 32.70 o 8 4 1 338.58 396.57 54.61 o 9 4 1 93.54 54.54 70.09 o 10 4 1 1.15 24.72 72.79 o 11 4 1 16.80 -65.35 76.63 o -11 5 1 3.71 -84.39 81.79 o -10 5 1 3114.56 3076.42 151.03 o -9 5 1 5191.01 5209.67 124.24 o -8 5 1 9.99 39.74 39.97 o -7 5 1 1831.15 1768.90 71.41 o -6 5 1 6372.44 6299.86 90.29 o -5 5 1 4.26 -29.03 19.35 o -4 5 1 389.09 352.07 25.59 o -3 5 1 6192.88 5862.56 68.89 o -2 5 1 4558.17 4730.49 56.01 o -1 5 1 228.18 294.77 20.79 o 0 5 1 4264.14 4442.61 89.41 o 1 5 1 707.79 761.01 28.73 o 2 5 1 3881.40 3506.75 50.70 o 3 5 1 1282.50 1147.09 32.46 o 4 5 1 2144.06 2294.74 46.82 o 5 5 1 7715.67 7598.80 96.66 o 6 5 1 4858.21 4780.50 85.51 o 7 5 1 326.15 345.16 38.38 o 8 5 1 1131.30 1371.27 75.28 o 9 5 1 1423.61 1576.77 125.20 o 10 5 1 243.47 136.79 83.13 o 11 5 1 2.26 41.51 82.00 o -11 6 1 3173.88 3401.35 172.42 o -10 6 1 873.42 702.54 106.66 o -9 6 1 1710.77 1688.12 80.83 o -8 6 1 9142.48 9521.83 196.59 o -7 6 1 1967.27 1838.19 73.65 o -6 6 1 34.73 29.22 29.51 o -5 6 1 5459.41 5644.98 79.48 o -4 6 1 1280.53 1167.53 33.69 o -3 6 1 362.62 293.55 24.04 o -2 6 1 6903.33 6481.90 72.57 o -1 6 1 3392.52 3204.76 47.15 o 0 6 1 5411.73 5458.51 81.18 o 1 6 1 1258.42 1071.97 33.89 o 2 6 1 5601.36 5284.83 66.98 o 3 6 1 8363.22 8270.69 93.12 o 4 6 1 15229.07 15283.72 151.04 o 5 6 1 3585.02 3347.28 62.17 o 6 6 1 1800.49 1766.79 51.25 o 7 6 1 5208.32 5240.96 140.73 o 8 6 1 4844.23 4775.96 113.38 o 9 6 1 402.75 204.25 83.04 o 10 6 1 2166.01 2267.21 218.74 o 11 6 1 1274.43 1052.82 129.48 o -11 7 1 7.36 -118.70 79.13 o -10 7 1 2739.17 2667.90 216.74 o -9 7 1 2246.34 2290.81 97.87 o -8 7 1 10.26 89.23 49.74 o -7 7 1 4364.60 4345.11 107.19 o -6 7 1 2985.99 3044.19 86.77 o -5 7 1 1858.50 1638.31 50.11 o -4 7 1 3497.20 3484.78 61.30 o -3 7 1 3339.86 3310.30 51.18 o -2 7 1 1791.90 1581.19 42.80 o -1 7 1 8704.35 8775.44 106.38 o 0 7 1 2731.68 2683.92 56.23 o 1 7 1 21.33 9.09 18.98 o 2 7 1 8147.37 8347.41 93.52 o 3 7 1 9305.19 9235.12 103.15 o 4 7 1 264.25 263.26 27.63 o 5 7 1 5849.40 5995.73 86.75 o 6 7 1 5147.76 5029.99 83.40 o 7 7 1 2179.07 2119.17 76.76 o 8 7 1 1372.60 1503.26 76.55 o 9 7 1 1496.56 1428.39 125.71 o 10 7 1 210.94 57.82 82.91 o 11 7 1 219.15 227.70 105.69 o -11 8 1 128.50 164.97 88.15 o -10 8 1 120.82 66.04 82.80 o -9 8 1 254.76 492.96 112.87 o -8 8 1 821.49 954.18 109.38 o -7 8 1 234.24 229.70 49.03 o -6 8 1 1916.73 1769.09 72.67 o -5 8 1 1201.01 1286.28 63.88 o -4 8 1 85.13 -1.19 25.56 o -3 8 1 1900.56 1765.26 39.37 o -2 8 1 89.66 32.88 19.24 o -1 8 1 3868.72 4249.01 74.38 o 0 8 1 2878.13 3361.22 57.26 o 1 8 1 7.76 3.84 20.18 o 2 8 1 3460.87 3214.10 70.11 o 3 8 1 146.33 145.76 24.35 o 4 8 1 3773.04 3747.88 64.48 o 5 8 1 341.44 388.99 43.74 o 6 8 1 2.46 -47.20 34.63 o 7 8 1 1200.67 1280.06 80.16 o 8 8 1 264.88 377.31 54.33 o 9 8 1 12.94 -29.21 109.61 o 10 8 1 41.74 50.20 81.02 o 11 8 1 83.19 89.67 93.91 o -11 9 1 171.21 112.84 95.84 o -10 9 1 214.36 242.13 91.85 o -9 9 1 1268.98 1461.21 97.00 o -8 9 1 24.95 35.65 45.88 o -7 9 1 383.10 515.62 56.34 o -6 9 1 4055.04 4199.11 107.27 o -5 9 1 20.51 20.26 36.95 o -4 9 1 7658.99 7359.64 130.92 o -3 9 1 4990.58 4919.72 70.05 o -2 9 1 826.26 938.62 70.10 o -1 9 1 1544.90 1308.31 41.95 o 0 9 1 15587.52 16140.28 164.74 o 1 9 1 408.06 504.77 32.43 o 2 9 1 1362.86 1363.94 42.59 o 3 9 1 5391.10 4978.77 74.92 o 4 9 1 275.57 336.45 32.10 o 5 9 1 17.49 -10.52 35.80 o 6 9 1 585.20 624.11 85.97 o 7 9 1 546.33 475.26 56.82 o 8 9 1 2461.65 2246.58 102.46 o 9 9 1 1082.32 1077.43 180.93 o 10 9 1 21.10 87.38 84.38 o 11 9 1 977.31 988.62 192.16 o -10 10 1 554.23 338.15 100.69 o -9 10 1 476.46 471.65 117.54 o -8 10 1 3580.03 3769.76 191.92 o -7 10 1 1450.13 1546.96 84.15 o -6 10 1 256.54 180.49 47.81 o -5 10 1 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