#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008802.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_2008802_Fobs loop_ _publ_author_name 'Lesley, M. J. G.' 'Clegg, W.' 'Marder, T. B.' 'Norman, N. C.' 'Orpen, A. G.' 'Scott, A. J.' 'Starbuck, J.' _publ_section_title ; Three Pt^II^ catecholate and 1,2-dithiocatecholate complexes ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1272 _journal_page_last 1275 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1884.00 _[local]_cod_data_source_file ln10773sup4.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' duncyprp in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 540.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1350.98 1487.96 249.01 o 4 0 0 27624.07 27530.86 1251.38 o 6 0 0 28975.48 30574.50 1345.71 o 8 0 0 3289.98 3599.27 1074.09 o 10 0 0 3368.94 2994.48 874.87 o 12 0 0 6038.91 4296.80 1600.63 o 1 1 0 3150.69 3198.96 208.70 o 2 1 0 36133.83 34375.59 435.44 o 3 1 0 8724.52 9118.04 365.60 o 4 1 0 11403.47 12372.18 466.39 o 5 1 0 740.71 927.27 259.34 o 6 1 0 1264.75 1047.09 393.16 o 7 1 0 89.71 737.87 374.07 o 8 1 0 25888.11 27263.27 1060.87 o 9 1 0 2593.26 3098.15 871.28 o 10 1 0 8140.89 7104.78 957.08 o 11 1 0 14.33 1516.96 881.73 o 12 1 0 901.03 -974.23 867.57 o 0 2 0 112106.75 111380.43 2448.72 o 1 2 0 57913.09 58014.67 1345.67 o 2 2 0 684.74 545.91 283.37 o 3 2 0 113.68 166.19 265.87 o 4 2 0 914.77 747.19 304.99 o 5 2 0 23737.02 23766.79 605.03 o 6 2 0 16311.12 17030.10 568.89 o 7 2 0 5830.35 6250.93 675.03 o 8 2 0 417.06 934.31 445.63 o 9 2 0 2044.31 1465.53 742.88 o 10 2 0 9551.49 10552.36 1186.79 o 11 2 0 4980.00 6256.66 2258.54 o 12 2 0 3006.00 4088.40 834.66 o 1 3 0 4406.74 4668.25 198.16 o 2 3 0 8251.06 9720.78 574.32 o 3 3 0 30570.25 31124.35 1904.64 o 4 3 0 14475.45 15134.01 529.90 o 5 3 0 335.40 148.33 391.11 o 6 3 0 2254.52 2525.23 352.97 o 7 3 0 4074.77 4485.02 658.28 o 8 3 0 13525.22 15032.33 860.70 o 9 3 0 14355.82 13259.01 810.61 o 10 3 0 2267.33 1522.36 732.55 o 11 3 0 3.78 -47.32 623.44 o 0 4 0 1237.97 1419.26 358.00 o 1 4 0 59136.41 60074.17 992.94 o 2 4 0 11713.00 12466.78 392.19 o 3 4 0 7457.15 7544.83 575.26 o 4 4 0 483.32 359.71 396.39 o 5 4 0 38087.14 40544.83 1472.98 o 6 4 0 20788.56 21368.25 992.90 o 7 4 0 680.56 611.03 498.80 o 8 4 0 56.36 126.33 570.27 o 9 4 0 978.86 1881.58 544.04 o 10 4 0 1855.49 664.35 704.07 o 11 4 0 7777.52 7980.91 1191.57 o 1 5 0 11695.42 12446.84 347.30 o 2 5 0 483.18 913.55 238.43 o 3 5 0 74549.59 71500.37 806.81 o 4 5 0 3478.02 3801.04 550.03 o 5 5 0 440.81 1265.93 568.89 o 6 5 0 1972.94 1694.49 541.30 o 7 5 0 10493.13 10303.84 940.93 o 8 5 0 1162.50 3157.72 804.85 o 9 5 0 11035.41 10652.63 930.48 o 10 5 0 9.40 637.31 605.98 o 11 5 0 877.57 1237.57 718.21 o 0 6 0 3226.92 3309.56 376.99 o 1 6 0 56538.07 55701.52 658.38 o 2 6 0 6656.32 7068.11 368.80 o 3 6 0 3208.38 4173.28 320.78 o 4 6 0 7569.95 9020.90 1021.54 o 5 6 0 55747.98 60117.01 1537.10 o 6 6 0 47.84 477.89 760.85 o 7 6 0 14471.02 11626.14 1370.90 o 8 6 0 515.41 366.48 533.34 o 9 6 0 1774.64 1349.61 1596.61 o 10 6 0 639.58 530.41 510.22 o 11 6 0 8301.48 7854.52 1412.37 o 1 7 0 3060.71 2824.88 258.46 o 2 7 0 3537.74 3506.41 536.73 o 3 7 0 38325.54 37245.42 676.41 o 4 7 0 4805.18 4250.83 285.18 o 5 7 0 1498.38 185.27 814.33 o 6 7 0 2279.10 2356.12 739.70 o 7 7 0 9697.39 9870.87 1027.43 o 8 7 0 3659.35 2735.00 800.06 o 9 7 0 13031.86 11182.30 1111.74 o 10 7 0 738.96 10.77 576.15 o 11 7 0 31.59 144.38 725.93 o 0 8 0 35448.08 34656.16 1331.16 o 1 8 0 11222.76 11215.24 397.20 o 2 8 0 352.52 -183.16 220.27 o 3 8 0 2150.42 1799.45 315.18 o 4 8 0 3704.06 4200.94 529.97 o 5 8 0 19436.59 18402.98 1058.35 o 6 8 0 18784.44 19354.55 1253.99 o 7 8 0 5560.67 5399.27 1472.72 o 8 8 0 9.80 13.09 504.70 o 9 8 0 230.22 1427.91 632.71 o 10 8 0 4027.83 5006.37 857.11 o 11 8 0 2513.71 3224.21 700.27 o 1 9 0 4780.80 4646.76 326.78 o 2 9 0 21489.10 22723.44 612.19 o 3 9 0 6744.92 6054.45 454.04 o 4 9 0 18062.68 17295.99 846.34 o 5 9 0 180.15 -591.90 392.92 < 6 9 0 3131.85 1964.28 1202.09 o 7 9 0 2346.71 2882.47 854.91 o 8 9 0 13770.52 14566.86 1137.40 o 9 9 0 4024.62 3481.60 794.00 o 10 9 0 774.97 604.45 931.56 o 0 10 0 41251.28 42173.24 1059.38 o 1 10 0 6806.36 6366.68 382.19 o 2 10 0 5259.56 4920.67 363.11 o 3 10 0 658.99 427.88 367.46 o 4 10 0 2756.75 2474.18 541.42 o 5 10 0 116.63 263.36 708.90 o 6 10 0 27575.89 28142.64 1186.67 o 7 10 0 787.44 901.05 775.12 o 8 10 0 465.24 -72.98 552.09 o 9 10 0 0.56 98.17 642.81 o 10 10 0 5173.83 4325.10 1007.28 o 1 11 0 1601.14 1776.09 296.35 o 2 11 0 9588.86 9018.61 511.48 o 3 11 0 1267.79 1623.01 491.42 o 4 11 0 21847.19 20596.32 954.58 o 5 11 0 135.22 604.52 558.10 o 6 11 0 1928.93 2795.74 607.58 o 7 11 0 26.34 661.07 1130.61 o 8 11 0 12184.48 12224.91 967.39 o 9 11 0 188.30 162.79 663.48 o 0 12 0 22302.61 22254.36 950.53 o 1 12 0 1066.07 1472.22 324.72 o 2 12 0 2848.74 4077.65 438.17 o 3 12 0 4.33 -96.74 431.00 o 4 12 0 2428.14 2343.15 623.05 o 5 12 0 7472.80 8474.51 720.95 o 6 12 0 16750.40 15260.22 992.12 o 7 12 0 246.01 -474.51 531.86 o 8 12 0 820.63 1589.35 678.83 o 9 12 0 286.97 656.96 693.44 o 1 13 0 261.14 340.84 289.51 o 2 13 0 9471.92 8895.41 547.97 o 3 13 0 6902.77 7056.84 650.04 o 4 13 0 7011.79 6675.89 889.26 o 5 13 0 845.06 446.00 605.56 o 6 13 0 444.12 3249.72 1002.65 o 7 13 0 2631.63 2973.69 938.95 o 8 13 0 2991.97 3853.20 779.41 o 0 14 0 9521.86 8774.79 890.61 o 1 14 0 6776.27 7381.76 474.26 o 2 14 0 811.70 533.52 423.44 o 3 14 0 92.83 145.82 437.86 o 4 14 0 1553.59 1376.41 580.46 o 5 14 0 10520.32 10251.51 848.28 o 6 14 0 1935.88 1252.27 789.48 o 7 14 0 1506.61 2150.78 1091.62 o 8 14 0 972.45 623.09 781.43 o 1 15 0 2625.34 4286.79 732.98 o 2 15 0 3526.76 4148.02 788.42 o 3 15 0 15968.25 14799.51 1232.63 o 4 15 0 223.38 205.83 1699.49 o 5 15 0 799.67 866.56 818.43 o 6 15 0 170.64 283.19 778.92 o 7 15 0 2419.03 1454.57 947.71 o 0 16 0 465.34 641.54 1383.09 o 1 16 0 6777.16 6460.99 789.50 o 2 16 0 16.59 230.66 519.84 o 3 16 0 100.31 120.88 1023.95 o 4 16 0 37.52 -483.88 705.57 o 5 16 0 8801.38 8862.61 1318.43 o 6 16 0 55.44 -497.10 734.90 o 1 17 0 5386.29 5776.91 782.16 o 2 17 0 653.71 763.04 601.55 o 3 17 0 8623.84 8546.86 1200.11 o 4 17 0 296.91 1479.42 1159.07 o 5 17 0 320.22 -117.22 750.19 o 0 18 0 6544.24 7726.12 1849.71 o 1 18 0 2426.30 1945.41 706.40 o 2 18 0 77.30 931.16 1429.26 o 3 18 0 91.00 -588.76 691.49 o -11 0 1 5887.56 6416.88 1195.16 o -9 0 1 38.07 -298.65 753.74 o -7 0 1 33492.38 32958.22 2202.41 o -5 0 1 10928.06 12269.00 611.81 o -3 0 1 11647.75 12575.74 677.65 o -1 0 1 206379.78 213824.53 1485.91 o 1 0 1 26097.82 28273.76 637.64 o 3 0 1 25998.22 25635.12 1041.75 o 5 0 1 20448.17 21045.62 835.34 o 7 0 1 6057.99 6691.93 663.27 o 9 0 1 8109.65 8596.31 1117.24 o 11 0 1 4681.94 5626.67 1436.90 o -12 1 1 2.24 1102.16 967.06 o -11 1 1 2312.30 2213.99 741.15 o -10 1 1 638.93 -378.76 554.25 o -9 1 1 9936.92 10339.84 1177.93 o -8 1 1 40.91 665.72 474.95 o -7 1 1 2362.17 2486.82 345.93 o -6 1 1 175.17 284.64 284.00 o -5 1 1 18972.24 19507.95 584.68 o -4 1 1 6422.11 6382.52 406.84 o -3 1 1 23239.87 23332.83 420.98 o -2 1 1 1021.02 949.79 174.24 o -1 1 1 14778.68 14596.64 291.91 o 0 1 1 10552.93 4471.90 1413.37 o 1 1 1 107395.31 112196.46 2308.45 o 2 1 1 162.22 481.73 252.45 o 3 1 1 12105.23 12993.59 421.01 o 4 1 1 4273.90 4790.21 316.65 o 5 1 1 765.73 783.48 247.88 o 6 1 1 124.91 142.12 231.22 o 7 1 1 27978.00 27843.29 721.93 o 8 1 1 1772.22 1497.09 1015.02 o 9 1 1 15181.25 16665.03 1180.10 o 10 1 1 384.10 -4.83 1112.87 o 11 1 1 1595.89 2299.85 762.42 o 12 1 1 768.40 32.80 713.97 o -12 2 1 3753.48 5154.96 899.22 o -11 2 1 4170.45 2525.80 858.81 o -10 2 1 21.24 706.48 860.45 o -9 2 1 102.09 753.74 959.96 o -8 2 1 2897.61 3197.59 718.47 o -7 2 1 20768.76 20727.49 817.27 o -6 2 1 7153.88 7108.93 651.29 o -5 2 1 5464.32 5730.74 520.40 o -4 2 1 1929.57 1835.89 346.92 o -3 2 1 4829.16 4623.72 225.26 o -2 2 1 13707.36 13632.34 1163.07 o -1 2 1 47840.45 49029.20 687.58 o 0 2 1 15811.47 15412.33 310.86 o 1 2 1 11235.38 11313.43 426.96 o 2 2 1 1288.97 2269.96 364.63 o 3 2 1 12439.76 13140.04 602.29 o 4 2 1 17934.68 19860.80 904.01 o 5 2 1 23046.54 25490.54 633.92 o 6 2 1 5661.53 5686.72 380.49 o 7 2 1 6336.86 6757.06 622.72 o 8 2 1 41.73 138.26 505.82 o 9 2 1 7676.64 8358.06 1081.60 o 10 2 1 2614.82 5169.36 897.70 o 11 2 1 4049.81 4344.92 793.10 o 12 2 1 913.48 686.44 807.12 o -12 3 1 163.27 882.56 714.90 o -11 3 1 1355.13 1907.30 757.39 o -10 3 1 10462.20 8070.80 923.37 o -9 3 1 9545.48 8613.28 765.56 o -8 3 1 1090.44 1326.56 470.42 o -7 3 1 345.83 -874.65 725.32 o -6 3 1 2683.95 3537.02 692.85 o -5 3 1 18586.53 20087.76 577.42 o -4 3 1 41924.77 43828.92 1039.44 o -3 3 1 11134.30 11785.80 468.37 o -2 3 1 2829.49 3125.99 243.84 o -1 3 1 49725.06 48270.35 1268.83 o 0 3 1 36542.12 36073.78 479.33 o 1 3 1 15603.39 16354.02 469.02 o 2 3 1 23142.83 25059.13 757.96 o 3 3 1 4263.65 4860.41 608.55 o 4 3 1 10159.06 9984.52 634.65 o 5 3 1 187.27 460.11 354.35 o 6 3 1 9405.50 9256.96 554.15 o 7 3 1 11500.84 9742.03 698.11 o 8 3 1 13808.26 15510.91 808.48 o 9 3 1 3485.51 2838.47 536.54 o 10 3 1 1490.09 212.88 789.39 o 11 3 1 72.90 1065.22 1020.39 o -11 4 1 240.89 -344.17 620.59 o -10 4 1 1565.48 1589.88 885.40 o -9 4 1 77.11 412.42 689.75 o -8 4 1 8847.42 7855.90 1277.51 o -7 4 1 5798.27 6699.40 694.10 o -6 4 1 21493.06 22392.01 1258.48 o -5 4 1 3238.02 3107.11 309.55 o -4 4 1 5461.01 5830.19 596.24 o -3 4 1 454.39 848.30 416.17 o -2 4 1 70545.90 71104.80 1568.32 o -1 4 1 7015.32 8171.50 282.99 o 0 4 1 69976.48 71031.39 823.12 o 1 4 1 5635.45 6106.34 284.53 o 2 4 1 1604.30 2059.51 243.36 o 3 4 1 330.24 478.40 394.70 o 4 4 1 45430.58 45145.79 1151.34 o 5 4 1 10572.18 10365.61 780.55 o 6 4 1 4760.75 4367.72 746.80 o 7 4 1 192.63 -305.77 689.76 o 8 4 1 22.63 -260.41 409.99 o 9 4 1 352.07 1086.65 534.57 o 10 4 1 10492.40 10273.01 1131.70 o 11 4 1 1549.29 1457.41 981.40 o -11 5 1 62.73 -547.07 771.52 o -10 5 1 16258.42 15111.92 1007.56 o -9 5 1 53.15 85.33 1002.62 o -8 5 1 5705.01 5811.31 1458.52 o -7 5 1 48.50 -383.98 689.74 o -6 5 1 1077.67 1652.23 548.78 o -5 5 1 1214.13 1243.63 523.95 o -4 5 1 63950.30 62666.96 1279.71 o -3 5 1 25.52 -2.76 220.43 o -2 5 1 8570.33 8680.89 424.66 o -1 5 1 456.60 525.24 180.34 o 0 5 1 4737.59 5143.58 262.91 o 1 5 1 112.14 108.70 192.93 o 2 5 1 74913.81 73674.53 1347.18 o 3 5 1 790.07 104.24 536.94 o 4 5 1 17248.87 18646.41 869.97 o 5 5 1 662.53 259.22 443.98 o 6 5 1 19614.83 19233.16 1020.92 o 7 5 1 110.33 339.11 502.21 o 8 5 1 9096.68 10201.66 1640.48 o 9 5 1 828.63 562.59 560.25 o 10 5 1 2445.48 2672.83 621.80 o 11 5 1 508.79 -910.21 796.43 o -11 6 1 191.81 230.41 598.09 o -10 6 1 1797.88 2192.14 620.24 o -9 6 1 32.44 516.39 647.82 o -8 6 1 9056.79 8965.39 1309.51 o -7 6 1 5548.96 4442.78 654.57 o -6 6 1 30900.08 30008.23 2251.55 o -5 6 1 1720.52 2247.80 553.66 o -4 6 1 262.68 184.87 254.77 o -3 6 1 420.96 -82.76 255.58 o -2 6 1 25883.07 25418.67 560.45 o -1 6 1 14655.36 15152.91 389.56 o 0 6 1 52552.06 52115.83 630.05 o 1 6 1 2771.18 2871.49 270.98 o 2 6 1 315.62 165.40 737.92 o 3 6 1 5007.30 5317.20 318.05 o 4 6 1 31076.50 28038.90 1074.14 o 5 6 1 70.34 -10.90 661.30 o 6 6 1 10968.75 10914.37 1438.20 o 7 6 1 1047.08 142.23 544.90 o 8 6 1 1778.54 2487.77 953.00 o 9 6 1 252.31 460.77 485.52 o 10 6 1 11336.22 11649.18 900.13 o 11 6 1 13.73 2165.46 828.04 o -11 7 1 367.88 -49.00 643.79 o -10 7 1 7648.16 6631.17 973.43 o -9 7 1 2827.92 3497.93 819.35 o -8 7 1 6035.94 6518.93 1021.12 o -7 7 1 37.28 286.90 578.16 o -6 7 1 1936.81 1986.22 750.34 o -5 7 1 2718.98 3000.81 505.23 o -4 7 1 30153.00 28670.96 916.53 o -3 7 1 4458.06 4184.20 366.10 o -2 7 1 643.99 105.17 187.34 o -1 7 1 12788.02 12949.78 389.13 o 0 7 1 594.81 441.60 187.39 o 1 7 1 17614.04 17364.14 439.92 o 2 7 1 24743.87 24398.63 557.25 o 3 7 1 2182.92 2184.94 373.36 o 4 7 1 14252.81 14470.24 899.98 o 5 7 1 70.11 54.92 461.19 o 6 7 1 12509.44 12497.15 901.63 o 7 7 1 7469.93 6889.98 820.01 o 8 7 1 11631.30 11684.85 1031.71 o 9 7 1 1061.69 197.00 654.25 o 10 7 1 668.08 1252.55 1098.67 o 11 7 1 878.65 653.49 935.12 o -11 8 1 2064.31 840.59 807.63 o -10 8 1 685.62 1526.43 734.08 o -9 8 1 875.62 560.92 992.02 o -8 8 1 2677.05 2907.06 757.49 o -7 8 1 11709.88 11033.23 956.78 o -6 8 1 12369.59 12435.71 890.46 o -5 8 1 4128.17 4621.27 1198.74 o -4 8 1 9.12 647.29 413.36 o -3 8 1 561.35 444.26 253.53 o -2 8 1 10101.01 9435.05 443.22 o -1 8 1 22666.37 23304.87 511.08 o 0 8 1 15136.16 14507.23 436.06 o 1 8 1 215.54 -5.34 173.06 o 2 8 1 206.70 313.85 244.75 o 3 8 1 6040.35 6471.18 398.03 o 4 8 1 16061.94 16528.44 820.11 o 5 8 1 7738.58 6457.85 1252.61 o 6 8 1 7521.39 8068.84 946.29 o 7 8 1 225.30 449.98 492.04 o 8 8 1 263.87 -549.39 437.35 o 9 8 1 6595.07 5775.04 824.99 o 10 8 1 3852.01 4243.10 771.44 o -10 9 1 1436.83 1798.17 2289.91 o -9 9 1 11253.76 12252.12 1037.68 o -8 9 1 1894.47 1800.05 669.61 o -7 9 1 2995.41 5141.28 1042.01 o -6 9 1 87.56 -903.07 561.75 < -5 9 1 13710.43 15703.19 857.90 o -4 9 1 6665.23 6219.09 592.05 o -3 9 1 26121.01 24264.94 668.32 o -2 9 1 2195.83 2681.30 275.39 o -1 9 1 1066.10 1176.54 238.24 o 0 9 1 733.95 783.75 398.09 o 1 9 1 30292.68 31233.38 622.71 o 2 9 1 10563.03 10331.74 459.13 o 3 9 1 19513.77 20797.83 836.49 o 4 9 1 1235.05 869.75 395.40 o 5 9 1 632.27 260.76 691.12 o 6 9 1 579.14 292.98 721.78 o 7 9 1 14677.99 16106.96 1170.62 o 8 9 1 2525.26 3027.19 1351.33 o 9 9 1 3365.86 2820.68 953.10 o 10 9 1 194.81 1084.39 763.60 o -10 10 1 9.98 -9.89 659.20 o -9 10 1 36.33 83.75 645.74 o -8 10 1 1477.10 194.22 1479.22 o -7 10 1 16882.14 14870.18 957.29 o -6 10 1 74.74 766.33 804.11 o -5 10 1 7248.45 6436.20 675.40 o -4 10 1 250.99 661.79 451.05 o -3 10 1 2890.44 2970.73 672.49 o -2 10 1 1468.76 1056.51 261.81 o -1 10 1 39076.65 38619.10 710.95 o 0 10 1 9277.63 9073.02 432.26 o 1 10 1 15975.06 16849.84 528.50 o 2 10 1 939.95 517.68 373.21 o 3 10 1 3934.42 4233.66 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