#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016415.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_2016415_Fobs loop_ _publ_author_name 'Janse van Rensburg, J. Marthinus' 'Oskarsson, \%Ake' 'Roodt, Andreas' _publ_section_title ; cis--trans Isomers of PtX~4~L~2~ (X = halogen and L = neutral ligand): trans-bis(dimethyl sulfide)tetraiodidoplatinum(IV) ; _journal_coeditor_code SQ3105 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m40 _journal_page_last m42 _journal_volume 64 _journal_year 2008 _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 102.065 _cell_angle_gamma 90.000 _cell_length_a 7.5635 _cell_length_b 7.4984 _cell_length_c 13.3458 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file sq3105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.19 _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 5349.40 5690.57 141.19 o 4 0 0 2026.71 2085.22 75.87 o 6 0 0 4910.88 5370.53 165.25 o 8 0 0 9527.39 9151.23 333.29 o 1 1 0 47497.54 50166.59 873.99 o 2 1 0 4.85 33.53 8.88 o 3 1 0 4493.17 4733.26 99.75 o 4 1 0 3471.28 3743.09 116.64 o 5 1 0 306.66 445.22 31.73 o 6 1 0 6512.61 6412.04 134.61 o 7 1 0 15258.95 15278.11 282.69 o 8 1 0 1908.22 1942.18 81.13 o 9 1 0 713.14 677.75 66.76 o 0 2 0 2314.36 2577.68 104.28 o 1 2 0 78874.88 81258.36 1577.14 o 2 2 0 38833.60 41358.23 724.55 o 3 2 0 304.38 358.80 39.21 o 4 2 0 926.91 981.21 40.09 o 5 2 0 1434.27 1730.73 58.48 o 6 2 0 9740.78 9947.46 208.74 o 7 2 0 844.04 897.80 52.13 o 8 2 0 1568.21 1556.04 75.23 o 9 2 0 337.20 370.83 65.73 o 1 3 0 21072.66 21322.69 526.83 o 2 3 0 16606.83 17110.81 354.58 o 3 3 0 955.84 1025.21 38.03 o 4 3 0 568.90 611.71 33.44 o 5 3 0 17813.80 17874.87 340.73 o 6 3 0 3721.29 3936.94 124.32 o 7 3 0 94.20 116.41 36.34 o 8 3 0 84.30 166.89 50.48 o 9 3 0 3467.37 3775.04 167.61 o 0 4 0 113.97 173.00 31.45 o 1 4 0 3629.81 3634.29 111.64 o 2 4 0 15417.79 15316.55 327.42 o 3 4 0 8693.03 8579.91 199.54 o 4 4 0 8119.77 8110.50 168.64 o 5 4 0 5157.06 5230.00 143.51 o 6 4 0 2188.62 2230.85 89.21 o 7 4 0 75.82 49.22 45.15 o 8 4 0 1154.53 1043.63 87.89 o 1 5 0 126.17 178.13 54.19 o 2 5 0 2079.77 2196.60 80.69 o 3 5 0 21022.92 21583.46 457.99 o 4 5 0 2303.05 2342.16 89.57 o 5 5 0 3677.73 3806.58 121.13 o 6 5 0 345.01 412.31 49.37 o 7 5 0 713.10 769.06 79.69 o 8 5 0 302.48 282.95 80.95 o 0 6 0 3709.69 3916.23 253.05 o 1 6 0 382.12 439.54 69.27 o 2 6 0 270.94 288.58 40.79 o 3 6 0 236.56 333.01 44.25 o 4 6 0 14373.04 13739.44 651.10 o 5 6 0 12.06 7.00 46.92 o 6 6 0 216.59 184.17 80.76 o 7 6 0 192.26 165.38 73.43 o 1 7 0 1043.83 978.58 114.06 o 2 7 0 1839.87 1850.14 114.91 o 3 7 0 4426.86 4472.38 249.92 o 4 7 0 321.04 429.60 68.31 o 5 7 0 632.29 533.57 74.81 o 6 7 0 46.37 1.97 75.43 o 0 8 0 40.68 -8.08 97.85 o 1 8 0 116.66 264.40 69.34 o 2 8 0 3136.99 3130.77 184.95 o 3 8 0 1033.43 1111.75 194.18 o 4 8 0 486.49 477.80 102.56 o 5 8 0 423.07 602.97 124.38 o 1 9 0 925.46 803.73 112.20 o 2 9 0 154.08 55.83 146.96 o 3 9 0 258.20 275.43 100.62 o 4 9 0 0.96 -14.74 123.31 o -9 0 1 24.39 -21.96 66.58 o -7 0 1 19322.60 19888.14 501.85 o -5 0 1 13037.69 13507.38 351.39 o -3 0 1 4561.59 4571.75 151.30 o -1 0 1 52959.72 55387.26 1529.00 o 1 0 1 42213.09 41434.18 1002.16 o 3 0 1 50320.79 53052.93 1201.74 o 5 0 1 10312.89 10226.82 267.25 o 7 0 1 17141.81 17220.43 531.76 o 9 0 1 1457.54 1198.57 109.39 o -9 1 1 509.26 458.84 55.28 o -8 1 1 3788.33 3854.68 105.58 o -7 1 1 614.10 628.84 41.75 o -6 1 1 9759.67 10362.90 196.67 o -5 1 1 4058.73 4063.60 89.94 o -4 1 1 18457.04 19113.02 361.21 o -3 1 1 30322.79 31968.17 568.46 o -2 1 1 3193.00 3426.06 65.14 o -1 1 1 23792.44 24558.50 482.71 o 0 1 1 67109.30 61225.11 1652.01 o 1 1 1 505.57 484.22 16.18 o 2 1 1 43020.93 45191.09 788.64 o 3 1 1 11.21 8.30 11.86 o 4 1 1 1952.64 2052.82 59.09 o 5 1 1 286.31 286.95 29.08 o 6 1 1 2037.48 2233.75 73.23 o 7 1 1 1.95 -4.77 33.34 o 8 1 1 3069.75 3110.93 102.98 o 9 1 1 586.15 596.63 57.75 o -9 2 1 1130.81 1169.43 71.18 o -8 2 1 2771.03 2900.70 97.61 o -7 2 1 2946.33 3081.16 93.20 o -6 2 1 1572.93 1570.16 61.22 o -5 2 1 14181.67 15065.61 289.99 o -4 2 1 9386.17 9686.95 191.10 o -3 2 1 8370.61 8901.77 172.13 o -2 2 1 14214.69 14261.64 259.51 o -1 2 1 655.75 773.14 32.29 o 0 2 1 1560.88 1635.56 40.27 o 1 2 1 69166.77 69466.12 1311.36 o 2 2 1 31.96 60.48 12.86 o 3 2 1 3499.10 3676.87 83.31 o 4 2 1 19270.32 19340.10 358.31 o 5 2 1 9562.93 10302.13 209.02 o 6 2 1 10583.70 10775.51 224.40 o 7 2 1 468.45 509.18 42.84 o 8 2 1 103.08 130.52 42.26 o 9 2 1 3216.29 3239.45 117.45 o -9 3 1 130.00 99.49 71.49 o -8 3 1 293.50 355.47 52.27 o -7 3 1 828.70 827.95 59.04 o -6 3 1 13956.93 14552.98 335.83 o -5 3 1 8200.18 8297.46 198.28 o -4 3 1 374.65 337.30 26.06 o -3 3 1 376.28 481.78 40.32 o -2 3 1 47952.75 47626.63 939.11 o -1 3 1 17399.58 17361.04 436.38 o 0 3 1 2225.74 2370.21 69.67 o 1 3 1 324.57 328.82 32.49 o 2 3 1 19710.20 20162.47 365.59 o 3 3 1 15761.82 16012.27 298.05 o 4 3 1 3356.92 3484.32 86.70 o 5 3 1 904.91 937.43 46.92 o 6 3 1 2986.25 3104.92 90.97 o 7 3 1 1654.91 1699.38 72.67 o 8 3 1 4214.09 4451.14 204.06 o 9 3 1 50.95 85.84 62.02 o -9 4 1 2413.75 2247.33 136.78 o -8 4 1 3.35 18.02 64.13 o -7 4 1 308.19 349.71 48.42 o -6 4 1 261.02 321.74 43.24 o -5 4 1 2498.25 2446.95 86.57 o -4 4 1 3104.59 3206.56 82.95 o -3 4 1 16977.06 17228.64 365.93 o -2 4 1 1075.55 1106.17 51.92 o -1 4 1 11443.54 10792.61 315.60 o 0 4 1 21827.43 20426.73 345.96 o 1 4 1 3638.55 3608.45 137.31 o 2 4 1 11370.52 11104.40 288.31 o 3 4 1 1516.31 1534.14 50.24 o 4 4 1 1002.55 1048.16 45.50 o 5 4 1 12668.02 12495.84 480.61 o 6 4 1 531.74 529.46 51.48 o 7 4 1 1380.13 1258.37 75.18 o 8 4 1 1473.71 1577.90 91.51 o -8 5 1 1615.85 1462.65 134.93 o -7 5 1 646.55 714.04 78.97 o -6 5 1 423.98 491.52 63.52 o -5 5 1 2079.85 1964.98 82.63 o -4 5 1 18261.29 18476.94 439.76 o -3 5 1 754.93 809.50 50.87 o -2 5 1 8405.05 8194.34 198.48 o -1 5 1 805.17 746.41 45.89 o 0 5 1 3180.91 3115.25 77.20 o 1 5 1 1710.22 1735.66 69.18 o 2 5 1 77.94 158.37 36.15 o 3 5 1 480.14 596.39 45.06 o 4 5 1 14830.41 15095.43 337.47 o 5 5 1 20.43 39.11 38.57 o 6 5 1 3615.62 3489.95 120.26 o 7 5 1 643.10 695.54 74.87 o 8 5 1 37.81 173.11 76.78 o -7 6 1 871.01 782.74 88.77 o -6 6 1 16.03 -11.42 62.68 o -5 6 1 341.16 417.95 61.57 o -4 6 1 2.20 7.94 41.77 o -3 6 1 7619.43 7342.63 212.18 o -2 6 1 253.41 294.76 41.58 o -1 6 1 11821.89 11716.78 249.44 o 0 6 1 661.96 799.82 63.81 o 1 6 1 1525.34 1502.65 68.97 o 2 6 1 36.14 64.98 41.52 o 3 6 1 9516.79 9622.45 235.32 o 4 6 1 12.07 27.54 41.27 o 5 6 1 1394.51 1413.10 81.37 o 6 6 1 363.53 295.24 85.50 o 7 6 1 2161.46 2032.26 309.98 o -7 7 1 601.58 687.99 98.45 o -6 7 1 226.83 284.75 74.18 o -5 7 1 1602.61 1662.59 116.72 o -4 7 1 1418.01 1115.39 191.70 o -3 7 1 920.08 1135.37 179.65 o -2 7 1 4000.08 4195.10 228.77 o -1 7 1 25.02 42.81 62.32 o 0 7 1 2770.96 2860.38 121.80 o 1 7 1 688.78 854.17 79.50 o 2 7 1 598.76 621.18 124.30 o 3 7 1 1337.68 1445.25 98.43 o 4 7 1 1284.65 1355.05 100.05 o 5 7 1 13.27 62.09 67.70 o 6 7 1 2130.24 2264.34 164.62 o -5 8 1 551.51 650.93 115.13 o -4 8 1 344.94 342.06 138.93 o -3 8 1 2113.14 2178.31 168.03 o -2 8 1 233.15 241.26 110.73 o -1 8 1 515.62 611.35 76.03 o 0 8 1 1078.94 1335.99 132.16 o 1 8 1 1877.86 1777.32 106.99 o 2 8 1 1562.89 1595.26 102.80 o 3 8 1 353.22 319.11 81.92 o 4 8 1 0.24 -28.40 108.46 o 5 8 1 2120.66 2183.71 170.74 o -4 9 1 118.52 -9.95 123.52 o -3 9 1 187.79 164.36 103.67 o -2 9 1 1360.01 1569.21 129.55 o -1 9 1 351.28 351.20 99.25 o 0 9 1 131.57 124.77 94.71 o 1 9 1 0.31 -46.75 83.56 o 2 9 1 1302.66 1315.86 119.25 o 3 9 1 67.00 52.28 101.78 o -8 0 2 4829.64 4990.96 237.34 o -6 0 2 3183.47 3205.29 116.18 o -4 0 2 60360.57 65630.13 1829.12 o -2 0 2 10931.23 11797.66 340.73 o 0 0 2 18388.28 18482.67 729.41 o 2 0 2 111095.91 109516.20 2795.89 o 4 0 2 374.03 444.99 36.93 o 6 0 2 5879.29 6147.72 185.49 o 8 0 2 182.11 161.89 62.48 o -9 1 2 139.43 185.69 49.60 o -8 1 2 68.76 84.57 43.77 o -7 1 2 2189.46 2168.47 70.13 o -6 1 2 5931.50 6017.05 126.94 o -5 1 2 37966.47 38842.93 637.53 o -4 1 2 17936.37 18567.80 313.42 o -3 1 2 3280.43 3723.07 74.62 o -2 1 2 2336.32 2332.57 48.84 o -1 1 2 4793.82 4734.99 120.08 o 0 1 2 3344.38 2949.42 61.98 o 1 1 2 8050.45 8627.51 159.33 o 2 1 2 41518.35 41127.96 728.95 o 3 1 2 72189.60 71462.88 1244.42 o 4 1 2 22005.01 22071.92 404.93 o 5 1 2 327.90 366.12 30.47 o 6 1 2 371.39 416.60 37.01 o 7 1 2 872.07 873.07 52.52 o 8 1 2 250.59 213.48 43.23 o 9 1 2 2622.85 2607.00 105.14 o -9 2 2 347.86 288.32 60.74 o -8 2 2 40.47 84.36 41.66 o -7 2 2 12.06 -3.76 33.87 o -6 2 2 13531.71 14297.06 284.22 o -5 2 2 2733.96 2842.85 77.94 o -4 2 2 13411.91 14375.97 271.60 o -3 2 2 30351.43 31681.84 563.54 o -2 2 2 10739.34 10943.08 203.16 o -1 2 2 8261.13 8144.93 154.18 o 0 2 2 2188.01 2104.98 57.69 o 1 2 2 18182.98 18918.20 339.64 o 2 2 2 22357.76 22530.85 404.22 o 3 2 2 11886.15 11998.04 254.00 o 4 2 2 22345.10 22097.04 454.44 o 5 2 2 232.08 189.46 26.42 o 6 2 2 69.34 72.22 28.95 o 7 2 2 173.00 233.20 37.37 o 8 2 2 3134.48 2998.68 113.52 o 9 2 2 1138.19 1205.15 74.29 o -9 3 2 2007.24 2186.45 133.58 o -8 3 2 471.50 426.85 70.22 o -7 3 2 4362.56 4439.46 118.89 o -6 3 2 289.37 326.30 32.83 o -5 3 2 185.01 216.24 26.30 o -4 3 2 2187.90 2265.93 64.17 o -3 3 2 32166.89 31874.61 568.80 o -2 3 2 4189.80 4039.67 87.86 o -1 3 2 320.92 368.25 18.67 o 0 3 2 12496.77 12496.34 217.58 o 1 3 2 59445.02 58707.29 1300.53 o 2 3 2 128.90 144.47 17.16 o 3 3 2 940.40 965.93 39.84 o 4 3 2 2382.64 2314.21 67.18 o 5 3 2 12791.84 12507.25 249.97 o 6 3 2 70.74 119.12 33.11 o 7 3 2 1901.82 1972.05 135.81 o 8 3 2 1116.62 1113.57 75.69 o 9 3 2 861.10 819.38 77.07 o -9 4 2 1243.80 1309.20 106.25 o -8 4 2 1974.55 1929.09 120.78 o -7 4 2 4363.97 4352.79 176.58 o -6 4 2 2962.35 3135.00 106.12 o -5 4 2 1122.39 1207.04 60.75 o -4 4 2 124.27 135.71 22.53 o -3 4 2 1796.94 1895.78 67.72 o -2 4 2 25597.68 25115.55 516.92 o -1 4 2 460.95 449.67 32.24 o 0 4 2 19031.15 19075.55 554.00 o 1 4 2 7265.61 7341.96 150.25 o 2 4 2 214.76 266.67 23.63 o 3 4 2 321.77 359.25 26.72 o 4 4 2 5298.71 5320.85 122.29 o 5 4 2 6706.15 6639.68 174.39 o 6 4 2 2950.91 2804.59 128.18 o 7 4 2 2495.98 2604.95 106.39 o 8 4 2 2568.28 2222.21 107.66 o -8 5 2 35.39 -3.98 74.49 o -7 5 2 527.72 407.64 74.11 o -6 5 2 42.07 44.65 53.57 o -5 5 2 2294.23 2467.09 265.31 o -4 5 2 86.54 103.15 42.52 o -3 5 2 1949.33 2127.52 123.37 o -2 5 2 5705.94 5520.20 153.09 o -1 5 2 31384.67 29994.71 620.85 o 0 5 2 8239.36 8425.42 275.15 o 1 5 2 122.69 120.28 22.68 o 2 5 2 1409.40 1356.27 64.70 o 3 5 2 5045.57 4898.37 136.02 o 4 5 2 123.62 115.19 35.90 o 5 5 2 1968.22 1797.91 83.96 o 6 5 2 16.48 18.29 48.59 o 7 5 2 3684.29 3683.28 131.98 o 8 5 2 65.01 74.59 74.71 o -7 6 2 305.62 394.32 87.27 o -6 6 2 88.79 86.21 70.56 o -5 6 2 38.14 54.70 65.45 o -4 6 2 2630.10 2682.39 121.71 o -3 6 2 339.05 315.02 67.46 o -2 6 2 6452.85 6449.75 173.06 o -1 6 2 43.81 39.22 36.06 o 0 6 2 7961.81 8167.13 218.40 o 1 6 2 754.40 743.70 62.50 o 2 6 2 733.31 702.31 60.36 o 3 6 2 1.29 72.45 39.01 o 4 6 2 141.44 124.79 44.80 o 5 6 2 393.80 466.33 54.08 o 6 6 2 7134.02 7135.49 233.53 o 7 6 2 13.18 51.91 76.75 o -7 7 2 1588.86 1123.96 138.24 o -6 7 2 0.99 140.74 75.37 o -5 7 2 55.14 122.63 67.71 o -4 7 2 80.61 85.61 61.33 o -3 7 2 1091.85 1258.00 125.55 o -2 7 2 1854.63 1945.35 122.29 o -1 7 2 9431.54 10141.74 265.81 o 0 7 2 3902.67 4069.93 148.40 o 1 7 2 963.74 1054.99 77.96 o 2 7 2 883.39 886.95 70.54 o 3 7 2 240.84 256.46 66.97 o 4 7 2 15.67 41.04 54.20 o 5 7 2 1938.85 1993.48 109.95 o 6 7 2 342.16 458.93 89.82 o -5 8 2 200.25 136.60 233.76 o -4 8 2 403.26 364.58 143.19 o -3 8 2 14.20 -59.69 99.13 o -2 8 2 1797.52 2030.84 136.34 o -1 8 2 70.04 217.13 132.34 o 0 8 2 1099.90 1269.49 91.11 o 1 8 2 101.67 60.02 69.39 o 2 8 2 706.04 751.90 96.65 o 3 8 2 18.71 7.24 78.70 o 4 8 2 1443.53 1536.82 137.79 o 5 8 2 508.83 222.18 150.91 o -4 9 2 182.97 258.89 129.48 o -3 9 2 1261.66 1232.55 124.06 o -2 9 2 52.01 148.64 100.09 o -1 9 2 14.88 132.49 97.05 o 0 9 2 90.23 38.78 99.63 o 1 9 2 1678.12 1466.70 210.43 o 2 9 2 200.81 221.63 86.07 o 3 9 2 398.33 160.78 124.47 o -9 0 3 3886.82 3626.15 153.39 o -7 0 3 1258.48 1312.55 80.88 o -5 0 3 42070.37 43942.69 1014.52 o -3 0 3 8309.81 9108.67 226.73 o -1 0 3 42498.89 38547.43 872.61 o 1 0 3 3562.63 3523.22 326.70 o 3 0 3 42786.26 43917.70 1003.24 o 5 0 3 12064.70 12329.49 414.78 o 7 0 3 72.30 132.35 55.25 o 9 0 3 2314.93 2506.29 159.76 o -9 1 3 0.39 -45.93 44.82 o -8 1 3 899.46 906.73 53.52 o -7 1 3 5.12 30.59 30.96 o -6 1 3 1560.66 1723.11 76.40 o -5 1 3 4235.05 4365.01 106.82 o -4 1 3 40839.23 42210.61 752.07 o -3 1 3 1484.76 1638.95 47.58 o -2 1 3 28874.12 30172.74 487.48 o -1 1 3 29399.95 28372.18 502.52 o 0 1 3 5399.17 5268.53 148.53 o 1 1 3 37947.63 37177.81 596.88 o 2 1 3 37219.70 37182.50 598.72 o 3 1 3 2636.03 2441.86 81.88 o 4 1 3 15897.19 15724.53 385.17 o 5 1 3 588.48 649.89 38.99 o 6 1 3 4905.24 5060.48 126.02 o 7 1 3 2754.16 2781.07 92.11 o 8 1 3 52.42 63.76 59.91 o 9 1 3 1338.57 1124.96 81.09 o -9 2 3 308.70 414.55 62.11 o -8 2 3 1770.05 1880.19 110.52 o -7 2 3 2999.20 3104.10 94.07 o -6 2 3 9903.04 10235.97 195.73 o -5 2 3 4805.48 4939.32 105.57 o -4 2 3 3776.47 3714.95 80.65 o -3 2 3 54636.66 54492.68 954.61 o -2 2 3 200.48 281.43 20.67 o -1 2 3 1915.28 1716.84 45.21 o 0 2 3 7111.82 6424.18 129.88 o 1 2 3 16316.62 16201.30 330.95 o 2 2 3 20043.94 19986.21 331.42 o 3 2 3 19383.31 19264.56 353.90 o 4 2 3 341.25 342.01 26.85 o 5 2 3 7491.69 7535.14 163.88 o 6 2 3 2288.77 2304.22 87.79 o 7 2 3 795.05 779.18 68.08 o 8 2 3 828.61 812.61 60.27 o 9 2 3 582.80 548.46 62.41 o -9 3 3 493.02 432.73 73.50 o -8 3 3 988.24 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