#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209156.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_2209156_Fobs loop_ _publ_author_name 'Roviello, Giuseppina' 'Ruffo, Francesco' 'Tuzi, Angela' _publ_section_title ; [(1,2,5,6-\h)-Cycloocta-1,5-diene]bis(4-methoxyphenyl)platinum(II) ; _journal_coeditor_code EZ2003 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1416 _journal_page_last m1418 _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 80.937 _cell_angle_beta 73.078 _cell_angle_gamma 76.924 _cell_length_a 9.0720 _cell_length_b 10.3590 _cell_length_c 10.9200 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file ez2003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PtCOD(PhOMe)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.88 _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 2 0 0 38155.32 36328.20 780.28 o 4 0 0 14014.35 14207.08 315.46 o 6 0 0 6586.45 6816.04 156.77 o 8 0 0 3045.79 3140.19 79.92 o 10 0 0 1427.24 1264.72 74.21 o -10 1 0 124.22 92.19 61.74 o -9 1 0 2183.07 1996.74 68.92 o -8 1 0 620.28 555.75 29.28 o -7 1 0 4657.69 4571.27 107.94 o -6 1 0 299.24 280.16 16.50 o -5 1 0 7383.74 7378.21 178.37 o -4 1 0 218.36 245.60 13.53 o -3 1 0 15822.06 15771.38 374.54 o -2 1 0 285.58 343.98 11.32 o 2 1 0 8555.19 8447.65 155.04 o 3 1 0 21094.51 20875.37 428.46 o 4 1 0 737.88 768.34 27.05 o 5 1 0 11219.11 11460.66 259.49 o 6 1 0 321.89 312.79 22.63 o 7 1 0 5010.37 5196.26 123.44 o 8 1 0 381.47 359.87 24.64 o 9 1 0 2849.02 2803.92 103.99 o 10 1 0 291.26 296.41 65.94 o 11 1 0 1276.91 1092.35 97.54 o -10 2 0 740.34 745.83 81.68 o -9 2 0 233.80 171.60 43.75 o -8 2 0 1962.23 1857.88 53.21 o -7 2 0 545.54 533.20 23.36 o -6 2 0 4579.64 4532.17 113.66 o -5 2 0 520.53 513.03 25.41 o -4 2 0 6678.44 6734.21 162.61 o -3 2 0 2675.99 2692.45 67.02 o -2 2 0 16884.62 17473.94 470.38 o -1 2 0 3452.77 3579.18 114.59 o 0 2 0 11925.13 12747.68 291.79 o 1 2 0 4006.55 4066.54 120.25 o 2 2 0 3243.08 3023.95 65.85 o 3 2 0 1023.61 947.42 26.02 o 4 2 0 10750.79 10666.54 212.01 o 5 2 0 470.70 529.95 28.01 o 6 2 0 10277.28 10439.95 237.49 o 7 2 0 74.82 44.77 17.19 o 8 2 0 3136.35 3168.74 81.62 o 9 2 0 242.17 149.89 32.60 o 10 2 0 1654.58 1910.96 101.14 o 11 2 0 177.78 278.11 99.79 o -10 3 0 220.79 200.23 64.65 o -9 3 0 1333.24 1261.72 107.39 o -8 3 0 393.39 354.34 27.89 o -7 3 0 2171.34 2147.75 61.31 o -6 3 0 584.56 560.63 24.71 o -5 3 0 6008.60 5988.81 146.59 o -4 3 0 2927.08 3125.02 79.15 o -3 3 0 14453.55 15092.94 359.31 o -2 3 0 4569.05 4592.36 149.23 o -1 3 0 14095.66 14423.34 454.90 o 0 3 0 3827.35 4052.65 108.32 o 1 3 0 7942.36 7762.52 261.94 o 2 3 0 835.69 807.26 28.25 o 3 3 0 11155.94 11063.06 234.69 o 4 3 0 2511.37 2552.38 80.53 o 5 3 0 5367.12 5223.46 115.70 o 6 3 0 490.85 514.49 23.71 o 7 3 0 3007.75 3117.26 89.14 o 8 3 0 1579.77 1606.49 58.95 o 9 3 0 2185.39 2330.56 109.96 o 10 3 0 391.25 261.99 52.50 o 11 3 0 960.65 971.64 108.37 o -9 4 0 372.39 331.73 61.87 o -8 4 0 951.62 794.59 53.54 o -7 4 0 908.31 832.57 34.10 o -6 4 0 3199.55 3078.66 81.30 o -5 4 0 2405.47 2373.83 83.86 o -4 4 0 3979.97 3961.09 99.62 o -3 4 0 4911.20 5091.99 124.83 o -2 4 0 7250.52 7375.69 235.69 o -1 4 0 8332.84 8659.33 275.31 o 0 4 0 9342.77 9441.54 249.20 o 1 4 0 5910.54 5691.51 154.81 o 2 4 0 6420.50 5915.02 240.84 o 3 4 0 6286.95 6222.71 177.56 o 4 4 0 7812.46 8343.56 179.42 o 5 4 0 4569.07 4859.74 120.96 o 6 4 0 3420.42 3457.85 90.72 o 7 4 0 2971.54 3053.54 89.04 o 8 4 0 2504.13 2432.24 75.11 o 9 4 0 1116.88 1021.78 71.41 o 10 4 0 1083.04 1016.88 122.59 o -9 5 0 431.83 447.08 68.40 o -8 5 0 915.80 955.29 84.95 o -7 5 0 1079.78 1080.83 97.08 o -6 5 0 949.81 910.01 34.28 o -5 5 0 2370.32 2302.43 63.93 o -4 5 0 3723.35 3913.64 98.89 o -3 5 0 1867.00 1778.36 53.09 o -2 5 0 4221.38 4299.55 170.81 o -1 5 0 3026.27 2870.54 79.10 o 0 5 0 6679.19 6696.23 178.04 o 1 5 0 2929.65 2890.30 80.67 o 2 5 0 6395.92 6170.37 158.70 o 3 5 0 6436.83 6324.14 162.55 o 4 5 0 3446.60 3541.75 112.88 o 5 5 0 1831.86 1973.32 54.04 o 6 5 0 1901.28 2018.83 58.15 o 7 5 0 2234.31 2262.36 68.61 o 8 5 0 2297.69 2371.25 85.15 o 9 5 0 820.30 765.09 71.92 o 10 5 0 943.77 959.05 105.18 o 11 5 0 329.25 415.21 116.17 o -8 6 0 326.33 353.42 56.23 o -7 6 0 772.02 829.76 72.20 o -6 6 0 818.11 920.79 50.00 o -5 6 0 1685.52 1765.51 66.92 o -4 6 0 1602.29 1664.95 49.65 o -3 6 0 2636.98 2703.64 71.22 o -2 6 0 2349.72 2337.03 60.43 o -1 6 0 4701.25 4602.84 124.40 o 0 6 0 2672.99 2687.47 93.21 o 1 6 0 6085.95 5852.61 160.46 o 2 6 0 1443.45 1465.43 42.15 o 3 6 0 4056.89 3960.19 104.58 o 4 6 0 1074.88 1022.72 46.20 o 5 6 0 3611.08 3733.53 109.75 o 6 6 0 1383.10 1390.88 70.79 o 7 6 0 1791.67 1875.04 56.76 o 8 6 0 805.20 720.48 84.06 o 9 6 0 1335.54 901.11 71.59 o 10 6 0 411.96 340.63 76.86 o -8 7 0 610.44 521.78 74.82 o -7 7 0 279.59 351.91 56.10 o -6 7 0 1002.69 1119.41 128.62 o -5 7 0 500.66 500.37 31.86 o -4 7 0 2296.75 2341.64 116.87 o -3 7 0 962.60 931.91 33.71 o -2 7 0 3975.81 3963.06 98.41 o -1 7 0 2360.75 2486.33 70.52 o 0 7 0 3382.62 3353.63 114.98 o 1 7 0 1419.60 1505.86 47.64 o 2 7 0 5231.07 5290.59 135.26 o 3 7 0 718.47 711.27 34.63 o 4 7 0 4081.03 4082.57 130.50 o 5 7 0 851.77 852.11 53.60 o 6 7 0 2718.18 3071.72 108.16 o 7 7 0 460.36 552.22 107.80 o 8 7 0 2408.32 2518.31 117.37 o 9 7 0 273.97 189.52 50.10 o 10 7 0 782.20 713.06 92.84 o -7 8 0 754.28 797.48 67.34 o -6 8 0 145.60 165.82 51.53 o -5 8 0 1220.50 1181.06 128.78 o -4 8 0 85.46 116.46 26.96 o -3 8 0 2137.55 2144.14 54.60 o -2 8 0 324.76 298.42 19.31 o -1 8 0 3336.99 3326.48 85.02 o 0 8 0 46.03 60.11 18.99 o 1 8 0 3584.38 3665.87 128.05 o 2 8 0 473.95 453.67 23.49 o 3 8 0 4125.41 4003.82 93.89 o 4 8 0 575.02 621.16 37.49 o 5 8 0 3193.96 3202.63 109.42 o 6 8 0 497.24 503.32 44.08 o 7 8 0 3021.03 3351.86 148.26 o 8 8 0 154.36 54.86 46.03 o 9 8 0 1348.36 1380.43 111.15 o 10 8 0 69.46 38.49 90.06 o -6 9 0 638.40 693.77 62.85 o -5 9 0 5.62 46.03 25.24 o -4 9 0 2182.82 2274.89 153.00 o -3 9 0 100.73 84.22 23.12 o -2 9 0 2466.70 2423.56 60.70 o -1 9 0 66.12 39.25 21.11 o 0 9 0 2585.71 2528.87 108.05 o 1 9 0 40.34 52.14 22.90 o 2 9 0 3267.25 3360.92 91.48 o 3 9 0 171.55 119.60 17.72 o 4 9 0 2831.89 2809.26 81.98 o 5 9 0 85.26 58.80 28.82 o 6 9 0 2632.63 2644.11 162.74 o 7 9 0 11.35 22.01 53.95 o 8 9 0 2114.00 2066.76 196.80 o 9 9 0 9.33 -9.32 53.94 o -5 10 0 866.92 840.97 51.43 o -4 10 0 2.27 34.01 40.15 o -3 10 0 1020.90 983.87 96.98 o -2 10 0 9.96 -13.63 29.54 o -1 10 0 2066.53 2016.66 146.29 o 0 10 0 41.35 -11.55 20.23 o 1 10 0 2299.02 2466.94 92.54 o 2 10 0 20.60 0.31 20.92 o 3 10 0 2771.11 2688.25 84.99 o 4 10 0 25.64 -7.82 26.38 o 5 10 0 2529.94 2516.98 93.16 o 6 10 0 105.94 20.65 22.83 o 7 10 0 2342.91 2373.19 122.93 o 8 10 0 28.11 -60.68 60.68 o -4 11 0 680.99 696.96 77.93 o -3 11 0 71.18 34.61 45.41 o -2 11 0 726.08 791.46 59.55 o -1 11 0 165.89 109.38 40.72 o 0 11 0 1182.76 1175.84 107.32 o 1 11 0 173.49 186.07 25.10 o 2 11 0 2136.78 2257.05 75.79 o 3 11 0 27.17 31.81 15.34 o 4 11 0 1766.04 1757.83 74.28 o 5 11 0 54.48 26.94 56.12 o 6 11 0 1664.46 1687.18 211.16 o 7 11 0 56.58 36.79 49.59 o -2 12 0 122.08 110.90 61.29 o -1 12 0 588.19 502.53 46.25 o 0 12 0 136.90 115.23 54.67 o 1 12 0 830.57 889.14 62.42 o 2 12 0 83.03 66.75 37.95 o 3 12 0 592.47 541.68 49.42 o 4 12 0 341.61 327.59 114.87 o 5 12 0 996.91 1084.28 87.94 o 6 12 0 143.31 107.52 72.31 o 0 13 0 525.26 600.24 112.90 o 1 13 0 159.96 180.70 90.23 o 2 13 0 523.04 501.67 91.45 o 3 13 0 440.85 516.26 134.11 o 4 13 0 622.72 691.65 128.64 o -3 -13 1 256.31 262.83 106.86 o -2 -13 1 355.75 364.13 91.82 o -1 -13 1 153.34 104.20 106.08 o -6 -12 1 53.68 21.82 107.43 o -5 -12 1 1045.56 947.26 78.03 o -4 -12 1 84.26 67.89 55.29 o -3 -12 1 1066.72 997.79 101.97 o -2 -12 1 155.20 138.43 41.03 o -1 -12 1 1110.90 1134.23 70.98 o 0 -12 1 137.27 130.91 35.45 o 1 -12 1 863.62 828.44 64.20 o 2 -12 1 96.69 72.78 60.68 o -7 -11 1 8.92 133.21 114.33 o -6 -11 1 1379.00 1418.19 95.46 o -5 -11 1 53.10 3.86 61.31 o -4 -11 1 1712.90 1637.48 114.03 o -3 -11 1 171.25 142.80 22.03 o -2 -11 1 1632.54 1552.12 88.57 o -1 -11 1 6.41 4.25 61.42 o 0 -11 1 1788.96 1862.20 88.78 o 1 -11 1 43.57 63.37 41.74 o 2 -11 1 1118.48 1067.95 65.54 o 3 -11 1 22.31 64.14 38.13 o -8 -10 1 20.16 29.72 58.64 o -7 -10 1 1564.82 1730.91 101.62 o -6 -10 1 4.71 36.70 31.94 o -5 -10 1 1987.77 1976.66 102.03 o -4 -10 1 10.78 16.78 25.51 o -3 -10 1 1782.07 1720.90 50.41 o -2 -10 1 172.66 149.75 21.10 o -1 -10 1 2281.71 2249.74 105.32 o 0 -10 1 2.12 -25.95 32.32 o 1 -10 1 1887.48 1911.81 111.35 o 2 -10 1 29.58 -26.53 26.53 o 3 -10 1 1138.74 1103.89 55.94 o 4 -10 1 21.01 45.13 34.43 o 5 -10 1 995.66 971.32 109.61 o -8 -9 1 1473.73 1448.88 113.88 o -7 -9 1 83.75 85.69 55.48 o -6 -9 1 2832.33 2945.80 225.48 o -5 -9 1 186.25 138.09 62.79 o -4 -9 1 3063.65 3121.80 90.91 o -3 -9 1 677.66 650.02 26.16 o -2 -9 1 4309.92 4237.01 99.82 o -1 -9 1 430.42 420.06 48.70 o 0 -9 1 2518.00 2450.84 158.12 o 1 -9 1 62.40 49.98 40.39 o 2 -9 1 1996.35 2005.31 102.68 o 3 -9 1 144.80 140.39 21.40 o 4 -9 1 1024.09 1022.28 67.51 o 5 -9 1 31.74 95.03 37.30 o 6 -9 1 579.47 779.34 80.13 o -9 -8 1 962.40 939.15 91.70 o -8 -8 1 124.43 132.31 60.93 o -7 -8 1 3156.04 3428.44 149.57 o -6 -8 1 188.07 172.04 22.94 o -5 -8 1 3651.78 3661.05 110.24 o -4 -8 1 595.47 571.50 26.94 o -3 -8 1 3728.34 3619.38 97.62 o -2 -8 1 875.35 844.09 26.05 o -1 -8 1 3195.35 3097.35 139.22 o 0 -8 1 784.30 725.43 35.02 o 1 -8 1 2597.83 2591.99 74.79 o 2 -8 1 965.09 978.62 36.21 o 3 -8 1 1542.96 1506.73 45.22 o 4 -8 1 592.81 605.41 25.73 o 5 -8 1 1164.44 1214.94 149.95 o 6 -8 1 104.78 -37.27 52.06 o 7 -8 1 445.39 377.37 67.55 o -10 -7 1 1054.18 1154.70 114.01 o -9 -7 1 315.10 372.67 56.96 o -8 -7 1 1925.31 1776.65 147.62 o -7 -7 1 610.42 542.94 41.95 o -6 -7 1 2105.83 2319.21 93.32 o -5 -7 1 1414.75 1425.96 40.64 o -4 -7 1 3195.40 3206.22 90.65 o -3 -7 1 1219.83 1120.10 56.23 o -2 -7 1 4344.37 4191.91 96.83 o -1 -7 1 724.18 696.30 25.23 o 0 -7 1 4341.64 4297.54 169.68 o 1 -7 1 1076.98 1034.86 34.82 o 2 -7 1 3485.50 3610.82 100.90 o 3 -7 1 1451.71 1506.63 47.05 o 4 -7 1 2628.87 2742.33 90.48 o 5 -7 1 343.39 365.23 40.87 o 6 -7 1 718.62 822.60 94.62 o 7 -7 1 180.40 218.37 57.37 o 8 -7 1 457.12 441.12 57.74 o -10 -6 1 443.94 628.31 99.30 o -9 -6 1 1289.18 1318.07 95.41 o -8 -6 1 1272.44 1171.04 60.11 o -7 -6 1 2513.90 2712.38 97.43 o -6 -6 1 2581.98 2754.72 81.78 o -5 -6 1 2410.44 2562.11 61.66 o -4 -6 1 2147.73 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422.82 450.51 58.35 o -10 -4 1 1659.61 1482.08 89.61 o -9 -4 1 526.27 498.45 132.72 o -8 -4 1 2937.23 2824.96 86.27 o -7 -4 1 1299.77 1311.71 40.20 o -6 -4 1 3965.01 4219.34 92.92 o -5 -4 1 1465.61 1572.60 36.97 o -4 -4 1 2250.23 2258.34 49.27 o -3 -4 1 2740.16 2681.93 71.94 o -2 -4 1 10299.69 9886.50 251.84 o -1 -4 1 2597.90 2495.15 63.96 o 0 -4 1 13732.25 13725.13 360.67 o 1 -4 1 4412.77 4491.82 120.30 o 2 -4 1 6626.29 6876.58 219.27 o 3 -4 1 1372.90 1445.81 51.10 o 4 -4 1 3332.42 3463.59 115.23 o 5 -4 1 1707.72 1706.78 47.90 o 6 -4 1 1968.21 1996.83 63.50 o 7 -4 1 440.63 413.80 25.58 o 8 -4 1 684.84 590.50 47.30 o 9 -4 1 339.31 353.32 98.81 o -10 -3 1 287.93 254.72 68.75 o -9 -3 1 2339.89 2138.42 96.97 o -8 -3 1 454.19 372.36 44.67 o -7 -3 1 4466.18 4635.45 112.08 o -6 -3 1 861.65 873.83 37.86 o -5 -3 1 7397.37 7509.56 183.59 o -4 -3 1 3305.10 3251.25 82.94 o -3 -3 1 17787.54 17956.47 378.53 o -2 -3 1 4261.66 4230.21 91.91 o -1 -3 1 8871.08 8691.51 218.83 o 0 -3 1 646.15 699.76 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