#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016419.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_2016419_Fobs loop_ _publ_author_name 'Hansson, Christian' 'Oskarsson, \%Ake' _publ_section_title ; cis-Bis(acetato-\kO)bis(dimethyl sulfide-\kS)platinum(II) ; _journal_coeditor_code SQ3114 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m61 _journal_page_last m63 _journal_volume 64 _journal_year 2008 _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 105.623 _cell_angle_gamma 90.000 _cell_length_a 8.7306 _cell_length_b 10.3274 _cell_length_c 15.5205 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.6608 _[local]_cod_data_source_file sq3114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' abaceme in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.46 _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 2 0 0 8484.87 8314.39 739.75 o 3 0 0 151.69 143.06 17.94 o 4 0 0 3829.91 4094.97 332.31 o 5 0 0 5594.95 5224.32 92.50 o 7 0 0 18076.56 17625.99 258.26 o 8 0 0 7087.71 7252.11 179.68 o 9 0 0 4091.22 4588.81 216.45 o 10 0 0 2297.51 2532.12 94.78 o 11 0 0 188.92 251.58 68.19 o 12 0 0 132.53 163.62 72.42 o 1 1 0 3729.47 3899.08 248.24 o 2 1 0 346.71 323.44 20.94 o 3 1 0 10491.07 10654.26 773.30 o 4 1 0 13963.73 13321.83 1068.95 o 5 1 0 6154.03 5889.26 227.66 o 6 1 0 2459.47 2458.52 168.28 o 7 1 0 520.44 498.61 52.71 o 8 1 0 135.73 142.51 36.57 o 9 1 0 246.51 279.96 42.26 o 10 1 0 976.38 1136.91 61.51 o 11 1 0 835.16 873.19 55.33 o 12 1 0 310.93 276.53 53.90 o 0 2 0 16996.13 17259.19 202.51 o 1 2 0 15350.14 16396.50 453.75 o 2 2 0 406.01 433.61 28.59 o 3 2 0 848.79 862.44 26.12 o 4 2 0 4.66 14.44 15.57 o 5 2 0 60.84 44.57 18.81 o 6 2 0 776.37 649.28 59.35 o 7 2 0 880.37 868.78 44.29 o 8 2 0 1285.61 1209.96 48.84 o 9 2 0 780.47 812.79 52.31 o 10 2 0 279.23 282.56 51.14 o 11 2 0 95.06 80.88 53.79 o 12 2 0 43.44 9.12 52.40 o 1 3 0 144.71 195.13 9.55 o 2 3 0 29210.86 30699.75 1134.93 o 3 3 0 46023.45 46124.76 2440.74 o 4 3 0 52009.46 51118.50 2824.56 o 5 3 0 22575.46 21920.46 1346.56 o 6 3 0 4060.49 3610.70 136.09 o 7 3 0 798.11 635.35 39.11 o 8 3 0 48.45 12.71 31.15 o 9 3 0 2311.14 2368.04 131.36 o 10 3 0 2451.01 2629.62 83.62 o 11 3 0 1814.22 1961.59 83.17 o 0 4 0 19674.10 19829.42 140.79 o 1 4 0 28507.89 29246.13 270.13 o 2 4 0 12286.88 11677.75 345.57 o 3 4 0 2757.44 2580.58 61.34 o 4 4 0 32.64 13.55 19.66 o 5 4 0 3792.62 3775.47 234.13 o 6 4 0 8753.15 8113.68 488.59 o 7 4 0 5493.05 5112.50 83.59 o 8 4 0 3520.63 3225.31 74.40 o 9 4 0 1451.05 1301.90 58.50 o 10 4 0 176.69 116.26 49.76 o 11 4 0 14.30 24.72 54.70 o 1 5 0 2131.64 2303.74 27.80 o 2 5 0 775.39 769.18 22.78 o 3 5 0 3997.34 4030.04 92.48 o 4 5 0 3279.77 3065.35 67.73 o 5 5 0 11.72 -17.08 23.24 o 6 5 0 12.73 -0.66 29.59 o 7 5 0 36.62 -9.74 33.02 o 8 5 0 63.35 7.88 36.61 o 9 5 0 82.30 36.82 40.21 o 10 5 0 107.02 169.01 61.84 o 11 5 0 1.40 18.97 54.43 o 0 6 0 23728.67 24235.30 259.43 o 1 6 0 17173.62 16332.12 151.68 o 2 6 0 12731.79 12867.41 181.33 o 3 6 0 4291.71 4194.30 91.63 o 4 6 0 6.97 1.95 18.31 o 5 6 0 1552.44 1541.99 94.08 o 6 6 0 6646.59 6770.48 500.76 o 7 6 0 9538.27 9423.12 525.50 o 8 6 0 4687.38 4620.62 171.89 o 9 6 0 1732.30 1672.24 68.71 o 10 6 0 308.29 249.03 51.76 o 11 6 0 17.88 26.04 57.43 o 1 7 0 5684.72 5744.19 86.19 o 2 7 0 14123.11 13792.17 156.92 o 3 7 0 11916.57 12307.59 216.07 o 4 7 0 7602.75 7758.03 98.46 o 5 7 0 5676.84 6013.99 273.87 o 6 7 0 2296.91 2241.92 149.46 o 7 7 0 278.07 274.85 41.02 o 8 7 0 77.12 47.03 40.48 o 9 7 0 410.98 338.74 49.62 o 10 7 0 761.49 675.02 62.58 o 11 7 0 895.17 951.76 104.14 o 0 8 0 4.22 -15.86 19.99 o 1 8 0 179.41 146.40 28.23 o 2 8 0 759.46 753.21 44.37 o 3 8 0 81.58 34.46 23.31 o 4 8 0 328.09 239.10 36.38 o 5 8 0 220.77 195.02 35.42 o 6 8 0 42.15 45.26 36.15 o 7 8 0 12.15 -6.53 40.90 o 8 8 0 61.29 82.23 45.94 o 9 8 0 164.15 98.10 49.73 o 10 8 0 26.80 15.14 83.63 o 1 9 0 1816.62 1727.51 37.96 o 2 9 0 6118.80 6534.95 64.79 o 3 9 0 5871.40 5982.82 101.07 o 4 9 0 4406.20 4612.95 216.10 o 5 9 0 3103.18 3192.10 70.60 o 6 9 0 972.78 935.64 52.80 o 7 9 0 179.36 150.82 43.34 o 8 9 0 12.13 17.21 48.03 o 9 9 0 250.67 231.88 55.25 o 10 9 0 463.49 404.07 79.06 o 0 10 0 5403.28 5604.52 347.82 o 1 10 0 6232.97 6581.16 117.46 o 2 10 0 5363.36 5795.02 69.23 o 3 10 0 946.09 949.55 96.72 o 4 10 0 203.31 185.88 36.40 o 5 10 0 1154.13 1255.67 58.00 o 6 10 0 1537.30 1517.75 94.45 o 7 10 0 1778.08 1730.90 122.07 o 8 10 0 1974.43 2058.27 219.11 o 9 10 0 1122.06 1174.01 107.92 o 1 11 0 40.96 23.48 34.93 o 2 11 0 152.75 148.35 39.87 o 3 11 0 360.59 335.82 55.39 o 4 11 0 474.11 503.71 71.06 o 5 11 0 561.83 491.82 66.67 o 6 11 0 186.63 123.77 59.99 o 7 11 0 0.60 4.11 61.49 o 8 11 0 70.97 47.51 71.32 o 0 12 0 1497.18 1450.36 102.88 o 1 12 0 1392.18 1439.12 65.07 o 2 12 0 836.29 826.00 70.65 o 3 12 0 154.15 70.76 56.67 o 4 12 0 68.60 54.89 56.38 o 5 12 0 282.13 224.71 63.36 o 6 12 0 340.94 354.17 71.15 o 7 12 0 348.72 333.49 89.93 o 1 13 0 551.09 572.39 64.66 o 2 13 0 1105.77 1065.77 81.17 o 3 13 0 1450.69 1334.68 87.43 o 4 13 0 2129.12 2288.65 259.62 o 5 13 0 1844.56 1881.05 213.93 o 6 13 0 729.13 751.04 268.45 o 0 14 0 562.81 578.38 100.07 o 1 14 0 370.71 321.55 80.51 o 2 14 0 138.46 69.63 69.17 o 3 14 0 57.04 6.63 69.36 o 4 14 0 1.59 5.42 96.33 o 1 15 0 44.90 5.29 74.19 o 2 15 0 81.09 51.11 122.96 o -12 1 1 79.83 65.64 48.42 o -11 1 1 640.68 723.16 59.66 o -10 1 1 2220.34 2448.58 79.96 o -9 1 1 6093.18 6667.14 183.67 o -8 1 1 9577.07 9468.84 501.98 o -7 1 1 6863.28 6798.43 361.00 o -6 1 1 48.54 65.95 20.93 o -5 1 1 6331.26 6108.23 320.93 o -4 1 1 11283.72 10508.50 167.34 o -3 1 1 13208.61 12983.78 746.28 o -2 1 1 15561.76 16455.98 789.18 o -1 1 1 69863.97 65701.78 1277.77 o 0 1 1 56615.85 57900.75 1685.72 o 1 1 1 11187.23 11480.17 840.59 o 2 1 1 3372.63 3160.95 257.95 o 3 1 1 2812.19 2663.83 241.25 o 4 1 1 15379.83 14059.24 574.79 o 5 1 1 24144.96 22659.30 317.12 o 6 1 1 19035.34 18572.41 631.85 o 7 1 1 4133.74 4218.20 163.50 o 8 1 1 658.83 630.97 47.28 o 9 1 1 640.46 655.69 50.31 o 10 1 1 213.17 190.67 50.05 o 11 1 1 56.34 40.19 44.11 o 12 1 1 647.86 699.51 110.49 o -12 2 1 1041.69 1102.29 76.40 o -11 2 1 1171.04 1221.02 69.94 o -10 2 1 261.87 213.99 46.37 o -9 2 1 136.95 116.89 50.49 o -8 2 1 2237.31 2179.79 133.19 o -7 2 1 4341.29 4176.83 147.06 o -6 2 1 11651.98 11131.94 451.07 o -5 2 1 29312.90 27302.14 910.78 o -4 2 1 27951.72 26599.79 758.64 o -3 2 1 14749.02 14598.33 732.72 o -2 2 1 10129.65 10644.59 503.79 o -1 2 1 866.18 857.11 12.68 o 0 2 1 11184.82 11771.21 43.68 o 1 2 1 59443.35 52667.44 3060.21 o 2 2 1 76996.12 73271.92 6361.32 o 3 2 1 37389.57 32171.31 2780.64 o 4 2 1 21776.96 20354.09 1211.14 o 5 2 1 4898.17 4475.34 230.55 o 6 2 1 58.57 42.10 24.14 o 7 2 1 1282.79 1243.28 69.11 o 8 2 1 4833.50 5099.21 139.35 o 9 2 1 5297.00 5867.40 251.74 o 10 2 1 2861.23 3095.95 95.91 o 11 2 1 1064.08 1107.87 71.79 o -12 3 1 7.72 25.88 70.93 o -11 3 1 93.92 89.62 55.01 o -10 3 1 298.72 287.69 63.79 o -9 3 1 243.53 249.73 42.40 o -8 3 1 26.47 39.06 32.01 o -7 3 1 405.76 305.28 34.07 o -6 3 1 1434.02 1375.85 88.38 o -5 3 1 57.59 52.07 20.59 o -4 3 1 1940.59 1967.02 96.31 o -3 3 1 7631.46 7998.84 256.79 o -2 3 1 6623.96 6975.73 270.99 o -1 3 1 1055.74 1098.69 20.50 o 0 3 1 277.38 297.99 8.91 o 1 3 1 1088.20 1126.29 18.19 o 2 3 1 1856.53 1951.49 38.67 o 3 3 1 38.70 44.45 9.97 o 4 3 1 46.96 38.75 20.15 o 5 3 1 315.94 271.33 27.39 o 6 3 1 852.10 788.33 51.45 o 7 3 1 1264.42 1150.13 45.86 o 8 3 1 887.82 871.10 47.47 o 9 3 1 37.13 59.54 45.81 o 10 3 1 94.99 76.61 49.67 o 11 3 1 79.91 60.39 54.59 o -12 4 1 411.96 320.68 112.69 o -11 4 1 585.11 658.41 64.39 o -10 4 1 208.22 154.15 60.28 o -9 4 1 29.83 21.97 37.20 o -8 4 1 748.81 638.41 45.81 o -7 4 1 2568.33 2328.34 59.61 o -6 4 1 3666.49 3758.34 165.17 o -5 4 1 16490.31 16585.94 577.62 o -4 4 1 25608.07 26205.99 658.36 o -3 4 1 9176.99 9201.06 245.65 o -2 4 1 196.46 208.98 17.92 o -1 4 1 6643.72 6938.07 104.84 o 0 4 1 14045.85 14583.56 48.46 o 1 4 1 11703.37 11619.42 213.22 o 2 4 1 19602.77 18874.52 559.37 o 3 4 1 19307.55 17758.05 659.10 o 4 4 1 3343.31 3061.26 173.86 o 5 4 1 822.40 723.32 22.22 o 6 4 1 933.37 945.25 103.62 o 7 4 1 24.18 15.17 31.97 o 8 4 1 2202.76 1995.22 67.51 o 9 4 1 3252.34 3244.33 87.61 o 10 4 1 1916.81 2006.67 78.05 o 11 4 1 354.00 368.18 60.27 o -11 5 1 834.05 1044.97 83.18 o -10 5 1 2286.22 2420.36 99.57 o -9 5 1 3341.26 3359.51 98.54 o -8 5 1 4293.18 3966.67 81.87 o -7 5 1 4221.81 4105.41 179.09 o -6 5 1 1052.16 930.22 70.85 o -5 5 1 19.28 -7.83 23.66 o -4 5 1 5920.35 6086.61 218.56 o -3 5 1 30450.20 31841.18 131.69 o -2 5 1 40946.50 40388.22 784.86 o -1 5 1 34232.27 33746.96 556.25 o 0 5 1 22466.99 22139.24 107.09 o 1 5 1 2884.58 2866.48 29.47 o 2 5 1 1124.30 1136.31 40.08 o 3 5 1 2158.61 2091.71 43.99 o 4 5 1 9463.63 9265.53 334.84 o 5 5 1 12439.79 12371.08 791.56 o 6 5 1 13839.80 13281.29 818.99 o 7 5 1 8528.03 8234.15 308.04 o 8 5 1 2904.36 2721.59 72.83 o 9 5 1 410.37 262.18 44.25 o 10 5 1 87.29 78.82 51.52 o 11 5 1 370.19 448.48 64.29 o -11 6 1 131.21 149.39 71.09 o -10 6 1 134.01 132.66 47.58 o -9 6 1 29.91 2.82 43.11 o -8 6 1 109.53 32.25 40.75 o -7 6 1 2293.04 2096.53 123.76 o -6 6 1 3694.51 3964.41 159.47 o -5 6 1 1979.33 1967.96 88.92 o -4 6 1 620.64 583.01 29.98 o -3 6 1 1950.42 2002.53 48.87 o -2 6 1 2443.96 2577.40 63.17 o -1 6 1 974.41 1057.49 34.73 o 0 6 1 2331.13 2362.85 31.91 o 1 6 1 7140.49 7207.79 97.48 o 2 6 1 5908.36 6047.51 68.86 o 3 6 1 6345.95 6207.39 116.46 o 4 6 1 4789.97 4697.74 128.66 o 5 6 1 1355.59 1274.10 45.32 o 6 6 1 274.88 252.34 35.87 o 7 6 1 762.37 745.48 49.65 o 8 6 1 343.43 297.64 43.98 o 9 6 1 114.45 118.27 45.72 o 10 6 1 302.30 276.46 47.05 o 11 6 1 362.55 349.10 66.41 o -11 7 1 187.92 127.73 97.83 o -10 7 1 152.75 118.37 50.57 o -9 7 1 409.44 297.30 50.39 o -8 7 1 827.95 703.95 72.55 o -7 7 1 1198.77 1213.04 130.44 o -6 7 1 472.08 415.91 43.21 o -5 7 1 5.47 11.05 25.85 o -4 7 1 274.02 219.71 27.34 o -3 7 1 2913.67 3011.25 46.41 o -2 7 1 8678.68 8633.69 135.94 o -1 7 1 9803.25 9675.48 209.74 o 0 7 1 3645.64 3596.60 53.28 o 1 7 1 1312.87 1335.53 29.18 o 2 7 1 32.44 20.73 19.78 o 3 7 1 19.11 2.16 20.82 o 4 7 1 667.96 654.97 41.68 o 5 7 1 2592.26 2522.23 180.98 o 6 7 1 3817.90 3867.49 215.28 o 7 7 1 1815.18 1711.74 124.33 o 8 7 1 538.80 422.13 50.20 o 9 7 1 41.28 6.51 47.28 o 10 7 1 5.30 -11.71 46.18 o 11 7 1 47.71 16.63 109.32 o -11 8 1 473.69 338.81 116.14 o -10 8 1 239.65 178.73 55.87 o -9 8 1 32.20 9.84 49.35 o -8 8 1 861.57 766.81 67.88 o -7 8 1 4376.54 4595.42 352.70 o -6 8 1 8910.81 9525.70 464.73 o -5 8 1 7901.54 8467.21 321.07 o -4 8 1 5326.05 5484.22 112.13 o -3 8 1 3824.48 4010.50 59.87 o -2 8 1 891.89 899.21 37.57 o -1 8 1 1425.89 1322.69 50.56 o 0 8 1 6232.35 6362.26 69.04 o 1 8 1 14767.82 14983.25 205.95 o 2 8 1 15684.41 16138.22 342.68 o 3 8 1 9375.24 9615.88 244.46 o 4 8 1 6317.00 6486.09 355.29 o 5 8 1 931.80 940.35 87.28 o 6 8 1 24.78 0.18 37.87 o 7 8 1 537.97 560.76 74.70 o 8 8 1 1135.20 1081.17 77.28 o 9 8 1 1247.74 1195.99 101.53 o 10 8 1 1050.95 981.27 73.03 o -10 9 1 490.93 473.80 80.56 o -9 9 1 945.13 957.27 99.28 o -8 9 1 718.02 669.15 58.55 o -7 9 1 327.87 281.65 45.45 o -6 9 1 219.55 171.67 41.48 o -5 9 1 27.09 16.18 33.05 o -4 9 1 637.68 580.63 42.99 o -3 9 1 4136.93 4413.41 67.90 o -2 9 1 4896.38 5244.91 106.51 o -1 9 1 3679.35 3857.71 117.97 o 0 9 1 3619.53 3642.49 51.86 o 1 9 1 4517.67 4611.18 91.86 o 2 9 1 528.35 476.83 40.68 o 3 9 1 887.23 824.40 36.94 o 4 9 1 3804.56 3885.80 246.20 o 5 9 1 2054.05 2110.31 185.46 o 6 9 1 1108.54 1051.14 115.59 o 7 9 1 1192.33 1152.99 67.07 o 8 9 1 795.26 804.91 62.93 o 9 9 1 87.05 81.76 54.75 o -9 10 1 2.76 42.42 100.54 o -8 10 1 37.14 -14.68 66.88 o -7 10 1 248.37 124.12 57.13 o -6 10 1 376.94 277.44 59.81 o -5 10 1 345.22 257.67 52.92 o -4 10 1 84.04 -2.37 47.64 o -3 10 1 146.62 150.47 75.22 o -2 10 1 187.10 179.86 43.83 o -1 10 1 138.99 94.32 31.55 o 0 10 1 50.75 29.25 23.83 o 1 10 1 1091.66 1103.79 57.90 o 2 10 1 1825.60 1896.82 138.44 o 3 10 1 994.89 927.48 74.03 o 4 10 1 316.82 298.34 39.38 o 5 10 1 17.75 -11.89 36.97 o 6 10 1 64.32 13.34 40.02 o 7 10 1 46.70 34.74 47.65 o 8 10 1 39.51 18.93 52.24 o 9 10 1 29.23 7.87 73.50 o -8 11 1 752.97 588.98 78.69 o -7 11 1 604.24 482.85 84.05 o -6 11 1 260.81 175.60 64.82 o -5 11 1 6.66 -3.42 50.41 o -4 11 1 1181.33 1221.07 163.38 o -3 11 1 4208.20 4433.46 279.19 o -2 11 1 5207.48 5810.33 184.00 o -1 11 1 3513.12 3714.78 198.16 o 0 11 1 3228.33 3256.59 105.65 o 1 11 1 1913.48 2025.83 104.50 o 2 11 1 201.87 208.76 55.13 o 3 11 1 760.32 601.11 123.29 o 4 11 1 1874.09 1885.76 145.62 o 5 11 1 2006.68 2054.73 156.14 o 6 11 1 1685.21 1586.79 95.49 o 7 11 1 1379.94 1381.60 174.54 o 8 11 1 733.29 604.14 80.38 o -7 12 1 398.46 397.40 112.73 o -6 12 1 1162.76 1117.29 177.58 o -5 12 1 1839.11 1819.50 163.24 o -4 12 1 1653.86 1670.56 216.92 o -3 12 1 1259.38 1165.66 114.74 o -2 12 1 189.24 183.17 45.35 o -1 12 1 399.48 339.88 51.00 o 0 12 1 1976.45 1977.78 102.77 o 1 12 1 2125.89 2252.48 89.93 o 2 12 1 1483.37 1466.03 212.85 o 3 12 1 1107.71 1039.20 86.24 o 4 12 1 1117.53 1060.98 134.27 o 5 12 1 723.41 687.55 111.66 o 6 12 1 34.83 22.18 63.13 o 7 12 1 130.14 110.45 65.37 o -5 13 1 6.09 -8.04 88.30 o -4 13 1 2.51 -5.33 86.43 o -3 13 1 60.81 72.80 61.01 o -2 13 1 12.07 2.49 59.89 o -1 13 1 0.38 -0.97 44.61 o 0 13 1 5.35 15.09 45.00 o 1 13 1 25.56 9.50 47.99 o 3 13 1 0.05 50.18 73.72 o 4 13 1 11.85 10.69 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