#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222967.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_2222967_Fobs loop_ _publ_author_name 'Thibault, Marie-H\'el\`ene' 'Fontaine, Fr\'ed\'eric-Georges' _publ_section_title ; (\h^4^-Cycloocta-1,5-diene)diiodidoplatinum(II) ; _journal_coeditor_code BG2283 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1028 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.892 _cell_angle_gamma 90.000 _cell_length_a 8.3063 _cell_length_b 10.8918 _cell_length_c 12.9387 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7536 _cod_data_source_file bg2283Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MHT015_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 2067.06 1845.57 52.36 o 4 0 0 25607.32 24616.73 653.22 o 6 0 0 17402.99 16556.44 443.82 o 8 0 0 12521.18 13341.83 668.34 o 10 0 0 7548.28 7647.34 468.54 o 1 1 0 15485.19 16236.20 308.79 o 2 1 0 30.27 44.64 4.74 o 3 1 0 235.41 227.16 8.76 o 4 1 0 2061.21 1974.24 43.67 o 5 1 0 5587.89 5194.25 108.11 o 6 1 0 14485.16 14505.89 294.26 o 7 1 0 1930.03 2093.68 54.88 o 8 1 0 198.11 207.04 21.67 o 9 1 0 1501.10 1674.68 63.30 o 10 1 0 743.41 808.61 74.06 o 0 2 0 11366.81 13769.27 387.73 o 1 2 0 132265.19 145475.92 5631.14 o 2 2 0 5863.07 5785.57 105.33 o 3 2 0 55538.11 51103.17 865.63 o 4 2 0 917.12 865.85 21.43 o 5 2 0 329.55 348.93 15.38 o 6 2 0 93.33 138.54 14.83 o 7 2 0 43598.72 42486.55 1010.52 o 8 2 0 1781.41 1877.96 65.22 o 9 2 0 3592.97 3661.99 136.65 o 10 2 0 26.83 9.42 31.23 o 1 3 0 23990.44 27427.34 512.61 o 2 3 0 4012.85 4110.84 74.57 o 3 3 0 13717.30 13640.80 232.75 o 4 3 0 706.79 713.90 16.79 o 5 3 0 31.94 80.32 10.07 o 6 3 0 16804.43 16297.07 359.92 o 7 3 0 6.40 42.53 15.72 o 8 3 0 373.30 390.12 26.54 o 9 3 0 1640.24 1666.52 63.58 o 10 3 0 113.26 125.27 31.87 o 0 4 0 140699.73 171527.84 9338.96 o 1 4 0 34292.95 39582.72 737.65 o 2 4 0 17911.92 19135.71 359.60 o 3 4 0 726.53 695.08 16.76 o 4 4 0 28685.79 27042.23 457.95 o 5 4 0 933.45 887.20 24.39 o 6 4 0 14191.83 13634.54 333.36 o 7 4 0 846.47 943.71 44.24 o 8 4 0 5616.29 5544.24 161.69 o 9 4 0 2623.42 2648.65 171.13 o 10 4 0 5009.96 5855.25 353.63 o 1 5 0 10176.44 11949.83 225.69 o 2 5 0 14395.38 15963.32 299.95 o 3 5 0 279.57 285.45 14.75 o 4 5 0 3975.55 3998.21 79.53 o 5 5 0 5216.92 5104.00 110.88 o 6 5 0 2848.78 2694.99 75.13 o 7 5 0 2481.60 2405.87 70.37 o 8 5 0 896.66 920.69 49.40 o 9 5 0 357.74 360.87 34.34 o 0 6 0 16333.28 19155.15 495.46 o 1 6 0 18977.42 22225.20 416.12 o 2 6 0 22859.50 25547.98 545.12 o 3 6 0 40249.68 39531.96 712.64 o 4 6 0 905.12 918.24 24.34 o 5 6 0 5711.09 5464.14 119.02 o 6 6 0 3515.80 3218.25 74.73 o 7 6 0 12287.06 11616.00 375.37 o 8 6 0 3507.87 3365.24 130.76 o 9 6 0 1354.19 1273.62 63.49 o 1 7 0 418.81 518.57 17.06 o 2 7 0 873.67 972.67 28.72 o 3 7 0 7132.77 7141.41 135.01 o 4 7 0 1443.83 1421.44 37.10 o 5 7 0 688.30 630.44 23.10 o 6 7 0 1912.29 1745.25 49.79 o 7 7 0 572.05 568.12 33.09 o 8 7 0 633.43 566.40 35.31 o 9 7 0 811.29 645.48 72.00 o 0 8 0 16010.81 18494.41 586.12 o 1 8 0 19936.09 23068.62 510.05 o 2 8 0 5815.17 6571.82 145.09 o 3 8 0 652.43 661.33 21.12 o 4 8 0 17378.58 16388.27 425.90 o 5 8 0 5739.49 5409.95 127.42 o 6 8 0 7155.42 6561.91 153.66 o 7 8 0 1161.30 1055.51 46.52 o 8 8 0 758.52 655.02 54.86 o 1 9 0 297.24 366.32 16.57 o 2 9 0 3415.45 3667.54 87.85 o 3 9 0 197.35 214.57 12.83 o 4 9 0 624.74 665.67 26.29 o 5 9 0 836.76 796.51 30.52 o 6 9 0 16.83 5.16 14.68 o 7 9 0 325.07 308.06 23.40 o 8 9 0 204.89 126.97 63.83 o 0 10 0 3935.89 4369.58 147.68 o 1 10 0 2399.18 2737.24 69.16 o 2 10 0 12500.54 13113.78 293.88 o 3 10 0 8981.05 8988.54 205.11 o 4 10 0 1476.77 1565.43 45.68 o 5 10 0 3998.75 3887.93 96.18 o 6 10 0 3258.24 2995.51 79.09 o 7 10 0 1600.42 1494.58 65.53 o 1 11 0 27.89 40.06 13.71 o 2 11 0 528.99 562.28 36.96 o 3 11 0 401.77 373.78 20.88 o 4 11 0 468.82 510.11 25.46 o 5 11 0 155.73 141.58 18.47 o 6 11 0 13.91 23.89 17.37 o 0 12 0 839.43 871.95 56.75 o 1 12 0 5486.40 5975.76 172.78 o 2 12 0 1737.58 1997.27 69.59 o 3 12 0 2425.29 2349.14 70.24 o 4 12 0 2629.39 2575.79 69.88 o 5 12 0 4321.69 4389.37 109.96 o 1 13 0 495.43 546.84 43.64 o 2 13 0 76.95 62.85 18.20 o 3 13 0 87.10 85.38 19.05 o 4 13 0 167.94 152.16 35.88 o 0 14 0 1953.66 1972.55 133.82 o 1 14 0 338.08 388.78 48.04 o -9 0 1 1495.72 1512.43 82.84 o -7 0 1 59442.43 60100.81 2180.77 o -5 0 1 18773.80 18660.44 498.46 o -3 0 1 7640.67 7273.16 197.00 o -1 0 1 122162.39 117031.94 4381.02 o 1 0 1 85420.05 79704.22 5005.70 o 3 0 1 215105.30 186604.17 6920.00 o 5 0 1 1067.85 1037.36 40.74 o 7 0 1 16665.02 16902.21 521.12 o 9 0 1 9115.89 9199.63 549.66 o -10 1 1 1401.18 1569.48 76.12 o -9 1 1 58.15 56.42 25.35 o -8 1 1 1405.85 1452.77 73.60 o -7 1 1 3412.26 3448.98 77.44 o -6 1 1 13123.36 12964.70 263.55 o -5 1 1 163.70 199.64 16.04 o -4 1 1 8047.50 7552.51 144.25 o -3 1 1 21120.29 20926.03 418.72 o -2 1 1 8051.93 8007.06 178.26 o -1 1 1 16379.67 16983.38 366.36 o 0 1 1 1894.02 2072.06 51.21 o 1 1 1 60.82 53.06 4.18 o 2 1 1 1603.92 1485.11 34.72 o 3 1 1 2074.47 2028.66 38.99 o 4 1 1 12741.56 12158.17 245.62 o 5 1 1 3680.62 3452.31 74.21 o 6 1 1 7842.25 7698.07 171.44 o 7 1 1 25.90 42.10 13.03 o 8 1 1 2085.22 2096.67 62.69 o 9 1 1 3468.68 3831.58 165.00 o 10 1 1 80.03 147.58 49.97 o -10 2 1 2539.96 2858.59 270.97 o -9 2 1 654.03 626.42 56.97 o -8 2 1 19432.67 19946.28 540.17 o -7 2 1 832.60 941.14 33.63 o -6 2 1 16370.43 16185.43 327.51 o -5 2 1 2330.42 2410.39 53.50 o -4 2 1 67925.68 63003.27 1670.47 o -3 2 1 1393.57 1374.75 29.09 o -2 2 1 1211.88 1372.90 33.95 o -1 2 1 38.55 63.54 3.76 o 0 2 1 254306.80 293449.59 9980.35 o 1 2 1 31155.49 32629.52 660.70 o 2 2 1 114180.03 107439.59 2311.81 o 3 2 1 313.86 272.44 11.82 o 4 2 1 12898.94 12089.56 217.15 o 5 2 1 353.34 325.78 20.56 o 6 2 1 18073.78 17905.47 361.48 o 7 2 1 71.91 113.73 20.60 o 8 2 1 2873.92 2788.45 89.40 o 9 2 1 538.31 634.02 41.80 o 10 2 1 8396.97 8966.16 543.70 o -10 3 1 2055.63 2197.64 199.69 o -9 3 1 99.57 70.78 23.46 o -8 3 1 625.72 651.67 35.94 o -7 3 1 830.29 895.31 45.37 o -6 3 1 3980.58 3982.58 93.48 o -5 3 1 8617.45 7871.76 150.96 o -4 3 1 298.37 369.75 15.08 o -3 3 1 12412.23 12092.09 207.69 o -2 3 1 2.37 19.15 3.80 o -1 3 1 54972.29 61060.47 1239.72 o 0 3 1 11622.38 13492.10 253.20 o 1 3 1 127.23 241.75 19.26 o 2 3 1 22494.02 22225.31 448.96 o 3 3 1 7975.34 7446.23 135.90 o 4 3 1 4911.61 4615.26 81.35 o 5 3 1 2182.93 2068.47 42.66 o 6 3 1 4113.16 4008.97 95.78 o 7 3 1 1707.14 1710.32 60.63 o 8 3 1 69.18 97.84 20.76 o 9 3 1 2426.70 2682.85 90.70 o 10 3 1 29.04 86.06 31.03 o -10 4 1 133.14 108.05 29.07 o -9 4 1 768.99 733.04 90.94 o -8 4 1 1502.50 1532.30 52.24 o -7 4 1 28839.63 28164.99 680.37 o -6 4 1 11455.58 11048.02 271.74 o -5 4 1 17875.05 17415.49 353.20 o -4 4 1 1644.06 1597.89 31.33 o -3 4 1 13469.15 13213.77 225.72 o -2 4 1 2082.20 2281.98 42.44 o -1 4 1 88809.93 99846.30 2494.77 o 0 4 1 8021.61 8845.42 167.56 o 1 4 1 34939.34 40911.00 762.39 o 2 4 1 35660.67 37413.75 753.14 o 3 4 1 79725.69 79321.25 1575.32 o 4 4 1 1399.48 1292.06 28.37 o 5 4 1 2423.82 2336.84 50.85 o 6 4 1 588.12 557.76 30.54 o 7 4 1 13378.10 13263.55 361.26 o 8 4 1 2485.21 2343.99 78.89 o 9 4 1 4809.40 5044.41 172.50 o -10 5 1 433.51 492.07 61.74 o -9 5 1 484.27 449.23 37.00 o -8 5 1 19.98 29.48 19.34 o -7 5 1 1167.69 1112.49 45.91 o -6 5 1 4354.06 4164.89 109.06 o -5 5 1 7238.79 7112.65 141.23 o -4 5 1 6902.54 6630.68 115.74 o -3 5 1 9260.54 9275.82 159.88 o -2 5 1 1145.03 1242.18 31.71 o -1 5 1 1823.28 2019.18 40.92 o 0 5 1 4954.10 5589.15 133.20 o 1 5 1 3656.97 4277.25 82.45 o 2 5 1 25.02 63.02 13.41 o 3 5 1 2116.88 2074.69 47.30 o 4 5 1 1376.73 1294.19 31.10 o 5 5 1 4052.75 3888.53 80.23 o 6 5 1 2998.12 2822.89 66.60 o 7 5 1 2152.41 2164.51 65.29 o 8 5 1 2589.75 2643.17 87.80 o 9 5 1 1303.03 1217.63 62.98 o -9 6 1 2143.38 2060.74 84.13 o -8 6 1 4341.36 4022.40 122.30 o -7 6 1 3852.40 3769.56 113.86 o -6 6 1 5434.66 5159.38 147.23 o -5 6 1 5757.56 5566.10 120.14 o -4 6 1 41368.63 39382.93 768.01 o -3 6 1 357.03 399.87 13.00 o -2 6 1 9668.92 10728.32 203.16 o -1 6 1 1118.80 1247.08 29.22 o 0 6 1 47354.16 53614.40 1002.03 o 1 6 1 57819.15 67547.88 1358.30 o 2 6 1 17138.18 18209.37 392.00 o 3 6 1 2420.55 2469.59 55.97 o 4 6 1 11131.81 10713.32 214.12 o 5 6 1 2119.90 1943.04 47.95 o 6 6 1 17842.11 16736.16 348.91 o 7 6 1 231.86 293.06 22.66 o 8 6 1 1311.09 1174.75 58.56 o 9 6 1 1873.33 1821.61 138.79 o -9 7 1 384.80 366.42 35.91 o -8 7 1 160.28 165.28 24.21 o -7 7 1 533.26 513.82 31.97 o -6 7 1 273.77 262.04 18.09 o -5 7 1 2388.61 2215.88 57.73 o -4 7 1 1966.00 1948.71 43.76 o -3 7 1 664.14 714.48 34.62 o -2 7 1 144.51 175.32 9.05 o -1 7 1 336.12 390.09 17.57 o 0 7 1 11095.04 12571.03 237.96 o 1 7 1 763.46 870.91 24.12 o 2 7 1 8528.61 8892.56 183.92 o 3 7 1 186.17 212.33 11.69 o 4 7 1 61.02 118.75 28.09 o 5 7 1 608.93 586.80 23.03 o 6 7 1 594.53 551.79 24.50 o 7 7 1 2005.66 1798.00 63.80 o 8 7 1 204.66 176.67 28.92 o -8 8 1 1346.88 1267.41 54.50 o -7 8 1 3800.75 3428.15 105.90 o -6 8 1 11549.89 10666.64 244.69 o -5 8 1 4847.10 4502.02 108.09 o -4 8 1 214.57 240.42 20.09 o -3 8 1 23200.42 24051.92 462.64 o -2 8 1 8586.76 9080.12 204.30 o -1 8 1 19187.75 21856.43 411.13 o 0 8 1 8307.99 9281.70 190.99 o 1 8 1 1965.26 2260.90 52.00 o 2 8 1 19586.32 21069.79 428.36 o 3 8 1 15971.88 15857.79 351.55 o 4 8 1 3121.87 3029.80 70.09 o 5 8 1 6525.97 6146.18 153.65 o 6 8 1 433.64 397.26 22.57 o 7 8 1 4435.40 3976.80 99.99 o 8 8 1 3443.58 3302.58 106.84 o -8 9 1 596.74 590.48 38.24 o -7 9 1 207.42 188.13 24.96 o -6 9 1 334.58 301.95 20.99 o -5 9 1 2672.77 2412.57 63.88 o -4 9 1 449.54 466.71 22.39 o -3 9 1 832.21 800.35 25.71 o -2 9 1 273.70 319.97 17.05 o -1 9 1 62.83 81.64 11.41 o 0 9 1 50.97 76.64 9.80 o 1 9 1 682.42 792.50 24.77 o 2 9 1 2.68 1.78 9.27 o 3 9 1 710.39 659.48 29.58 o 4 9 1 1027.62 1086.69 32.98 o 5 9 1 810.60 751.95 29.61 o 6 9 1 418.04 366.65 22.29 o 7 9 1 1068.73 1044.20 61.61 o 8 9 1 592.04 466.70 79.45 o -7 10 1 1467.52 1275.72 55.00 o -6 10 1 1004.78 967.05 37.08 o -5 10 1 6337.04 6092.76 144.68 o -4 10 1 8276.68 8135.77 188.38 o -3 10 1 3945.47 4095.86 91.75 o -2 10 1 8244.96 8976.51 189.96 o -1 10 1 3974.29 4295.91 113.35 o 0 10 1 4134.07 4698.62 137.86 o 1 10 1 16927.08 19361.45 394.35 o 2 10 1 2129.52 2369.79 61.50 o 3 10 1 1716.90 1630.95 52.09 o 4 10 1 4287.22 4234.65 102.85 o 5 10 1 4995.10 4719.38 115.72 o 6 10 1 4315.29 4060.23 101.99 o 7 10 1 1093.79 1063.10 41.87 o -6 11 1 10.21 9.95 17.56 o -5 11 1 320.90 311.32 22.00 o -4 11 1 460.30 492.91 25.25 o -3 11 1 8.12 4.76 12.27 o -2 11 1 6.06 8.62 11.51 o -1 11 1 530.30 626.19 31.61 o 0 11 1 1118.11 1228.37 38.43 o 1 11 1 8.17 22.98 13.64 o 2 11 1 858.90 947.55 37.52 o 3 11 1 548.16 577.14 26.56 o 4 11 1 34.80 59.43 15.59 o 5 11 1 443.29 443.35 25.60 o 6 11 1 1.50 -5.97 17.39 o -6 12 1 3027.96 2937.09 194.98 o -5 12 1 930.77 907.46 37.54 o -4 12 1 2317.00 2343.85 71.15 o -3 12 1 3118.95 3174.14 90.51 o -2 12 1 7194.04 7474.35 176.91 o -1 12 1 2681.40 2907.07 107.20 o 0 12 1 3218.20 3515.67 107.57 o 1 12 1 693.62 839.70 39.66 o 2 12 1 4685.46 4712.58 161.78 o 3 12 1 1290.33 1260.68 44.88 o 4 12 1 3395.20 3406.05 87.76 o 5 12 1 1772.31 1847.36 56.36 o -4 13 1 14.19 25.01 18.96 o -3 13 1 11.67 21.65 17.82 o -2 13 1 262.74 256.37 19.64 o -1 13 1 18.66 14.58 14.16 o 0 13 1 15.49 15.92 21.18 o 1 13 1 38.68 78.74 35.41 o 2 13 1 20.57 67.39 28.00 o 3 13 1 5.80 -16.45 16.45 o 4 13 1 711.03 722.38 59.72 o -2 14 1 797.83 880.43 42.88 o -1 14 1 2443.46 2485.50 98.06 o 0 14 1 425.05 556.99 54.18 o 1 14 1 3095.50 3065.04 192.66 o -10 0 2 342.28 451.05 73.39 o -8 0 2 20763.10 22247.27 842.64 o -6 0 2 23190.05 23521.56 628.95 o -4 0 2 135018.33 128808.88 3406.65 o -2 0 2 3289.78 3462.82 96.37 o 0 0 2 67545.65 71286.48 2945.84 o 2 0 2 244286.78 223630.92 4911.77 o 4 0 2 16112.71 15717.77 430.65 o 6 0 2 25247.81 24967.40 763.63 o 8 0 2 665.74 678.03 53.78 o 10 0 2 5524.62 5693.63 365.85 o -10 1 2 2624.78 2860.90 281.72 o -9 1 2 12.42 25.44 36.63 o -8 1 2 179.59 158.53 17.65 o -7 1 2 906.69 953.88 37.44 o -6 1 2 10.35 34.32 8.90 o -5 1 2 16.49 64.01 9.82 o -4 1 2 17759.36 17631.13 332.21 o -3 1 2 35687.77 35182.33 657.74 o -2 1 2 4917.79 4975.80 101.97 o -1 1 2 189.07 266.20 10.10 o 0 1 2 3614.45 3893.29 73.92 o 1 1 2 40037.96 37643.75 748.07 o 2 1 2 14826.53 13707.38 274.90 o 3 1 2 3992.83 3947.84 72.94 o 4 1 2 1068.89 1035.96 26.77 o 5 1 2 811.72 733.37 23.94 o 6 1 2 10.72 3.16 12.02 o 7 1 2 14.33 22.39 14.72 o 8 1 2 3474.39 3634.24 99.38 o 9 1 2 3024.28 3402.31 130.24 o 10 1 2 16.95 60.80 63.59 o -10 2 2 7.74 12.21 34.36 o -9 2 2 933.97 1043.36 95.91 o -8 2 2 81.26 86.66 15.88 o -7 2 2 23120.36 23438.63 511.31 o -6 2 2 5382.93 5695.51 119.57 o -5 2 2 92760.41 91100.34 1813.32 o -4 2 2 1080.91 1329.55 50.33 o -3 2 2 1929.86 1837.52 37.78 o -2 2 2 338.33 353.70 11.72 o -1 2 2 95300.13 100000.23 2043.13 o 0 2 2 67.38 99.51 7.97 o 1 2 2 20503.63 20134.08 385.76 o 2 2 2 7053.32 6362.71 129.49 o 3 2 2 166002.92 159141.84 2827.50 o 4 2 2 6618.61 6188.16 113.86 o 5 2 2 11898.20 10898.84 221.58 o 6 2 2 402.17 356.95 22.07 o 7 2 2 2389.94 2440.17 70.60 o 8 2 2 174.21 200.67 24.26 o 9 2 2 8455.68 8929.43 253.78 o 10 2 2 49.23 76.41 64.29 o -10 3 2 1903.53 2193.50 113.32 o -9 3 2 143.49 89.02 23.06 o -8 3 2 330.96 369.95 38.78 o -7 3 2 6787.83 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