#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016196.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_2016196_Fobs loop_ _publ_author_name 'Hansson, Christian' 'Oskarsson, \%Ake' _publ_section_title ; cis-Bis(dimethyl sulfide)dinitratoplatinum(II) at 295 and 150K ; _journal_coeditor_code GG3113 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m465 _journal_page_last m468 _journal_volume 63 _journal_year 2007 _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 106.402 _cell_angle_gamma 90.000 _cell_length_a 16.0762 _cell_length_b 9.5937 _cell_length_c 16.1552 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.6535 _cod_data_source_file gg3113I_295sup2.hkl _cod_data_source_block I_295 #BEGIN Tags that were not found in dictionaries: _shelx_title ' abnatt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 801.77 _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 388507.72 320298.66 3004.52 o 4 0 0 26359.16 24271.84 604.87 o 6 0 0 56697.82 53005.57 1851.80 o 8 0 0 18941.58 22407.79 220.69 o 10 0 0 3615.62 3316.87 203.28 o 12 0 0 20504.66 22326.16 528.02 o 14 0 0 10933.57 11051.05 480.92 o 16 0 0 13373.68 13232.78 590.00 o 18 0 0 12886.15 13842.61 654.45 o 20 0 0 8895.03 9380.45 614.79 o 22 0 0 3081.80 2969.81 495.80 o 1 1 0 60630.70 66505.05 562.56 o 2 1 0 33152.91 35366.30 674.83 o 3 1 0 23771.82 25548.08 562.16 o 4 1 0 35289.52 39737.16 863.75 o 5 1 0 23387.91 23630.60 527.41 o 6 1 0 85563.15 82014.40 2111.08 o 7 1 0 2654.81 2617.69 103.02 o 8 1 0 169526.08 168591.98 4654.38 o 9 1 0 565.17 617.84 59.83 o 10 1 0 100125.73 113228.41 2881.80 o 11 1 0 801.63 678.50 71.69 o 12 1 0 47370.45 54356.23 1295.27 o 13 1 0 1342.77 1160.96 115.09 o 14 1 0 17744.56 18776.81 684.20 o 15 1 0 1674.55 1314.94 147.39 o 16 1 0 4508.47 4169.37 219.51 o 17 1 0 1679.65 1392.07 225.80 o 18 1 0 772.78 889.95 234.89 o 19 1 0 1067.02 1124.39 253.72 o 20 1 0 47.24 39.45 246.99 o 21 1 0 631.13 615.13 276.72 o 22 1 0 840.80 808.81 302.87 o 0 2 0 642838.75 492840.78 2747.42 o 1 2 0 4717.50 5283.28 58.01 o 2 2 0 185887.45 192811.13 1833.86 o 3 2 0 27711.49 28652.44 352.80 o 4 2 0 21042.27 20751.42 489.48 o 5 2 0 35864.92 35321.91 817.24 o 6 2 0 33992.27 33586.82 1076.29 o 7 2 0 55522.89 55793.37 1270.94 o 8 2 0 11802.83 14831.57 323.46 o 9 2 0 72078.28 78968.62 1854.88 o 10 2 0 4575.54 4323.29 113.97 o 11 2 0 35998.79 39864.84 691.29 o 12 2 0 10720.68 11581.59 322.74 o 13 2 0 12381.41 13760.04 1170.08 o 14 2 0 4860.37 4889.71 256.80 o 15 2 0 4398.19 4532.97 364.41 o 16 2 0 6629.71 5859.37 656.93 o 17 2 0 1220.25 916.12 176.11 o 18 2 0 7229.69 6722.11 283.76 o 19 2 0 86.73 66.20 243.63 o 20 2 0 4815.23 5010.48 298.64 o 21 2 0 145.73 258.31 226.75 o 22 2 0 1534.91 1594.18 263.13 o 1 3 0 271609.84 263840.63 2516.11 o 2 3 0 2738.88 3273.13 54.18 o 3 3 0 139578.22 141459.38 769.56 o 4 3 0 27176.43 30474.96 229.71 o 5 3 0 85835.44 80893.35 1650.22 o 6 3 0 14630.27 13122.64 261.20 o 7 3 0 16134.93 15532.35 593.96 o 8 3 0 44582.89 43974.01 832.98 o 9 3 0 689.50 965.59 86.77 o 10 3 0 28003.79 31034.25 1102.05 o 11 3 0 4261.22 4198.53 210.14 o 12 3 0 8615.29 9332.06 431.52 o 13 3 0 6759.13 6864.81 345.64 o 14 3 0 2015.11 1551.84 170.41 o 15 3 0 9613.47 9056.79 813.02 o 16 3 0 472.46 333.44 156.15 o 17 3 0 9055.58 8173.21 305.32 o 18 3 0 129.50 245.72 179.73 o 19 3 0 6065.78 5960.90 263.25 o 20 3 0 25.24 92.66 204.43 o 21 3 0 3315.38 3393.25 289.78 o 22 3 0 302.37 674.28 396.64 o 0 4 0 1092.05 1246.86 124.52 o 1 4 0 4241.24 5036.71 78.04 o 2 4 0 391.73 515.19 43.35 o 3 4 0 58983.95 62546.96 332.67 o 4 4 0 1567.10 1729.32 68.95 o 5 4 0 63429.12 60516.89 806.50 o 6 4 0 3333.97 3610.51 107.06 o 7 4 0 92333.20 87818.93 1928.59 o 8 4 0 1455.85 1986.94 103.33 o 9 4 0 99255.97 102205.17 2985.56 o 10 4 0 2756.12 2403.33 122.87 o 11 4 0 49356.00 54963.36 2384.44 o 12 4 0 1235.91 1378.59 123.80 o 13 4 0 24216.75 25364.84 1511.39 o 14 4 0 14.35 18.95 141.08 o 15 4 0 7773.16 6975.79 661.42 o 16 4 0 61.87 17.55 153.72 o 17 4 0 2036.85 1753.07 242.59 o 18 4 0 446.26 271.27 186.29 o 19 4 0 85.36 -35.12 196.85 o 20 4 0 224.72 133.49 185.26 o 21 4 0 278.12 266.11 224.40 o 22 4 0 9.42 143.78 406.55 o 1 5 0 206808.19 209344.28 1149.83 o 2 5 0 3559.51 4284.19 85.91 o 3 5 0 81512.38 80401.28 415.41 o 4 5 0 1087.13 775.93 46.87 o 5 5 0 50505.83 48825.08 340.03 o 6 5 0 7083.66 7555.86 158.10 o 7 5 0 17175.55 18567.88 242.25 o 8 5 0 1687.12 2050.44 111.87 o 9 5 0 26.81 48.22 83.30 o 10 5 0 595.18 505.35 95.76 o 11 5 0 4650.29 5058.23 241.16 o 12 5 0 2220.89 2035.87 134.10 o 13 5 0 7174.73 7842.18 520.97 o 14 5 0 2580.64 2708.23 166.28 o 15 5 0 8614.13 8016.77 417.25 o 16 5 0 636.63 450.86 182.72 o 17 5 0 8321.30 7676.83 796.27 o 18 5 0 48.17 -66.15 211.89 o 19 5 0 5857.64 6237.85 350.40 o 20 5 0 12.35 -1.17 235.13 o 21 5 0 2770.81 2910.38 364.15 o 22 5 0 9.03 29.75 461.09 o 0 6 0 21615.63 23437.66 289.81 o 1 6 0 4675.25 5068.69 96.07 o 2 6 0 41690.35 44428.21 441.25 o 3 6 0 28579.20 30443.34 205.60 o 4 6 0 38982.07 40981.59 328.52 o 5 6 0 26605.02 25936.16 335.05 o 6 6 0 5377.03 5577.39 239.73 o 7 6 0 42191.13 40869.88 553.89 o 8 6 0 527.06 380.45 94.13 o 9 6 0 37470.03 40025.23 979.68 o 10 6 0 286.24 217.19 103.03 o 11 6 0 19093.52 21149.31 857.31 o 12 6 0 249.37 331.38 115.05 o 13 6 0 10030.03 9737.00 571.06 o 14 6 0 2303.97 2264.03 166.26 o 15 6 0 2950.26 2329.39 215.24 o 16 6 0 2389.36 2188.78 453.96 o 17 6 0 716.25 542.94 216.50 o 18 6 0 1269.30 976.60 245.66 o 19 6 0 1.85 -122.20 234.77 o 20 6 0 809.77 627.19 261.16 o 21 6 0 193.21 233.02 431.34 o 1 7 0 42883.08 46140.29 319.63 o 2 7 0 612.20 529.38 61.65 o 3 7 0 5599.60 5152.80 105.13 o 4 7 0 24355.70 25498.17 222.38 o 5 7 0 5556.04 4705.09 134.38 o 6 7 0 31930.60 33870.18 414.72 o 7 7 0 5458.90 6149.98 222.56 o 8 7 0 26845.50 29605.38 355.84 o 9 7 0 9.94 -45.20 104.45 o 10 7 0 16426.37 17713.83 352.08 o 11 7 0 2662.17 3053.92 168.70 o 12 7 0 12737.93 13321.29 450.12 o 13 7 0 2468.53 2170.46 168.25 o 14 7 0 6679.85 6477.36 372.84 o 15 7 0 1912.97 1398.04 211.82 o 16 7 0 1813.60 1226.27 222.55 o 17 7 0 2118.32 1787.12 248.15 o 18 7 0 209.20 136.34 279.41 o 19 7 0 1417.88 1049.16 329.49 o 0 8 0 27555.96 31594.43 485.67 o 1 8 0 1418.92 1554.97 95.38 o 2 8 0 40281.73 43003.05 292.47 o 3 8 0 2489.34 2738.37 105.83 o 4 8 0 39895.27 41326.40 390.00 o 5 8 0 1256.34 1044.02 99.34 o 6 8 0 12346.36 13295.28 221.33 o 7 8 0 2686.67 2283.90 136.90 o 8 8 0 993.96 1049.29 124.01 o 9 8 0 2775.32 2864.31 159.80 o 10 8 0 3.67 18.94 122.53 o 11 8 0 797.13 616.41 135.31 o 12 8 0 1240.39 1197.56 153.61 o 13 8 0 74.99 34.62 140.68 o 14 8 0 3676.53 3828.67 267.30 o 15 8 0 12.00 -46.10 245.65 o 16 8 0 3959.11 3842.52 788.31 o 17 8 0 2.06 -96.97 269.88 o 18 8 0 2804.51 2958.68 393.19 o 1 9 0 15.39 -24.65 90.58 o 2 9 0 4784.00 5489.55 157.75 o 3 9 0 3317.39 3750.76 144.78 o 4 9 0 16133.47 17714.31 359.00 o 5 9 0 1131.93 1124.35 115.38 o 6 9 0 21645.14 23484.86 313.74 o 7 9 0 91.93 113.04 120.81 o 8 9 0 18319.02 19764.19 431.52 o 9 9 0 44.31 16.68 155.41 o 10 9 0 12672.11 13789.51 581.13 o 11 9 0 642.49 686.14 179.83 o 12 9 0 8478.92 9242.92 596.29 o 13 9 0 19.65 63.10 228.53 o 14 9 0 3483.11 3038.98 426.38 o 15 9 0 6.61 -158.65 266.44 o 16 9 0 953.15 627.32 311.07 o 17 9 0 1.16 -32.87 322.31 o 0 10 0 13791.21 16052.18 397.62 o 1 10 0 2.32 -79.33 157.76 o 2 10 0 12458.82 13022.11 357.09 o 3 10 0 527.54 389.12 136.88 o 4 10 0 11859.14 11651.52 280.74 o 5 10 0 2149.39 2351.86 173.85 o 6 10 0 4022.35 3937.38 251.18 o 7 10 0 2102.96 2287.58 225.07 o 8 10 0 147.65 188.04 169.82 o 9 10 0 1200.11 1060.53 209.81 o 10 10 0 48.24 63.63 181.57 o 11 10 0 1759.50 1736.48 290.83 o 12 10 0 798.30 870.84 274.57 o 13 10 0 1647.90 1882.89 309.89 o 14 10 0 1911.19 1877.58 321.89 o 15 10 0 675.80 716.84 290.73 o 1 11 0 5687.25 6262.02 427.74 o 2 11 0 1323.60 1202.19 187.27 o 3 11 0 7790.24 8895.78 300.03 o 4 11 0 2862.56 3118.46 219.65 o 5 11 0 4094.30 4517.28 322.67 o 6 11 0 4172.33 3785.34 251.42 o 7 11 0 428.29 243.06 224.29 o 8 11 0 3292.58 3128.39 311.07 o 9 11 0 134.73 58.24 248.25 o 10 11 0 2208.30 1994.01 304.94 o 11 11 0 4.02 -118.54 267.50 o 12 11 0 1192.94 1051.71 306.37 o 13 11 0 327.56 386.93 279.80 o 14 11 0 499.90 684.20 431.34 o 0 12 0 1061.68 942.01 356.97 o 1 12 0 44.71 -89.24 327.22 o 2 12 0 881.67 731.65 232.64 o 3 12 0 1142.22 1228.28 208.85 o 4 12 0 574.32 291.88 182.64 o 5 12 0 4097.25 4733.83 275.97 o 6 12 0 84.36 61.63 195.75 o 7 12 0 4032.99 4284.35 356.98 o 8 12 0 11.46 -23.85 252.55 o 9 12 0 2984.60 3291.51 350.37 o 10 12 0 82.61 53.85 273.71 o 11 12 0 2495.62 2495.31 367.76 o 12 12 0 156.02 -64.45 421.43 o 1 13 0 3359.78 3248.58 322.48 o 3 13 0 4210.44 4169.28 336.50 o 4 13 0 9.99 -11.45 253.28 o 5 13 0 1979.19 1885.68 280.20 o 6 13 0 9.49 -82.47 268.03 o 7 13 0 295.51 225.91 275.09 o 8 13 0 8.98 25.19 305.54 o 9 13 0 40.92 29.92 288.28 o 0 14 0 255.00 173.53 411.51 o 1 14 0 7.76 -134.20 259.36 o 2 14 0 240.81 191.08 281.81 o 3 14 0 381.75 477.82 278.82 o 4 14 0 270.38 227.57 280.20 o -21 0 1 3137.12 4115.10 520.59 o -19 0 1 3465.23 3197.88 421.43 o -17 0 1 2523.82 1983.18 352.01 o -15 0 1 3468.34 3506.33 369.37 o -13 0 1 5895.19 6147.86 297.48 o -11 0 1 2785.07 2089.78 215.67 o -9 0 1 35.44 2.85 54.04 o -7 0 1 8293.63 7754.14 139.18 o -5 0 1 4.81 65.28 41.63 o -3 0 1 107.18 94.20 30.97 o 3 0 1 8555.84 8589.99 525.54 o 5 0 1 11690.95 13579.83 272.69 o 7 0 1 156.02 158.24 80.69 o 9 0 1 2595.11 2666.96 146.51 o 11 0 1 1148.97 1092.04 135.56 o 13 0 1 274.92 137.11 131.94 o 15 0 1 3988.02 4133.30 287.56 o 17 0 1 1883.12 2022.84 361.93 o 19 0 1 2467.89 2122.00 386.72 o 21 0 1 3599.70 3034.27 500.75 o -23 1 1 1568.88 1928.64 530.50 o -22 1 1 171.22 222.68 286.45 o -21 1 1 559.06 728.82 287.48 o -20 1 1 254.25 336.20 250.50 o -19 1 1 241.37 414.26 227.55 o -18 1 1 659.76 563.95 220.78 o -17 1 1 78.84 24.75 141.55 o -16 1 1 384.23 181.78 134.72 o -15 1 1 22.71 -1.58 150.00 o -14 1 1 533.44 492.72 110.68 o -13 1 1 9303.48 9961.41 271.32 o -12 1 1 393.54 211.65 66.96 o -11 1 1 15886.74 16025.14 355.66 o -10 1 1 382.93 295.37 61.51 o -9 1 1 2021.97 2734.31 83.05 o -8 1 1 919.35 969.41 84.55 o -7 1 1 162.48 91.80 32.06 o -6 1 1 794.69 805.94 71.48 o -5 1 1 879.91 745.63 35.48 o -4 1 1 2.81 6.22 29.58 o -3 1 1 9.83 41.05 38.86 o -2 1 1 348.11 325.64 26.12 o -1 1 1 879.73 814.71 26.40 o 0 1 1 777.81 841.20 21.44 o 1 1 1 977.13 1033.34 33.74 o 2 1 1 54.05 129.20 30.91 o 3 1 1 3328.63 3150.69 75.81 o 4 1 1 934.66 1032.52 75.66 o 5 1 1 22498.54 19325.54 485.91 o 6 1 1 54.05 46.18 39.20 o 7 1 1 12176.46 12378.89 185.35 o 8 1 1 402.74 324.65 53.11 o 9 1 1 1270.15 1747.12 78.11 o 10 1 1 280.27 203.32 81.05 o 11 1 1 17124.20 17414.78 715.78 o 12 1 1 43.26 41.28 89.52 o 13 1 1 11755.94 11663.95 363.53 o 14 1 1 84.59 126.49 138.49 o 15 1 1 1620.92 1403.92 161.15 o 16 1 1 838.16 747.20 156.93 o 17 1 1 2791.59 2816.11 264.25 o 18 1 1 445.25 567.72 226.59 o 19 1 1 1874.29 1720.20 280.12 o 20 1 1 454.83 468.53 252.42 o 21 1 1 124.00 171.05 287.48 o 22 1 1 280.88 400.31 251.67 o -23 2 1 350.16 133.86 441.26 o -22 2 1 567.30 678.13 225.88 o -21 2 1 1914.28 2474.53 269.25 o -20 2 1 238.42 -0.87 237.16 o -19 2 1 2072.26 2212.63 283.91 o -18 2 1 161.63 161.61 165.83 o -17 2 1 825.45 467.59 185.41 o -16 2 1 127.01 162.32 173.61 o -15 2 1 2411.53 2441.22 262.77 o -14 2 1 193.94 115.46 140.10 o -13 2 1 3707.10 3680.96 151.53 o -12 2 1 3027.59 2892.02 111.68 o -11 2 1 1660.09 1191.62 81.99 o -10 2 1 3949.62 4102.55 107.95 o -9 2 1 1677.38 1457.07 75.35 o -8 2 1 157.56 190.35 34.75 o -7 2 1 231.56 55.37 40.70 o -6 2 1 1292.44 1327.91 80.14 o -5 2 1 296.70 446.90 53.08 o -4 2 1 749.63 738.24 51.45 o -3 2 1 1170.98 1139.83 46.16 o -2 2 1 312.46 458.50 26.72 o -1 2 1 97.70 50.16 21.12 o 0 2 1 1664.53 2185.74 40.00 o 1 2 1 3057.98 2946.72 54.46 o 2 2 1 3505.95 3906.01 84.00 o 3 2 1 10073.67 9319.94 150.12 o 4 2 1 9913.26 9982.19 145.09 o 5 2 1 5092.33 5746.48 119.51 o 6 2 1 19074.73 18697.35 510.95 o 7 2 1 386.01 639.82 76.99 o 8 2 1 8872.32 9737.07 522.28 o 9 2 1 2804.55 3125.18 123.02 o 10 2 1 6707.78 7114.99 348.32 o 11 2 1 1904.46 1881.90 118.16 o 12 2 1 4472.99 4390.04 431.34 o 13 2 1 71.79 -23.65 136.59 o 14 2 1 1176.82 1017.77 184.23 o 15 2 1 1717.15 1729.41 215.24 o 16 2 1 1618.71 1556.63 182.08 o 17 2 1 465.24 312.87 166.03 o 18 2 1 538.75 362.67 159.90 o 19 2 1 1206.45 1076.79 260.81 o 20 2 1 101.05 175.37 202.74 o 21 2 1 1823.17 2194.70 269.93 o 22 2 1 35.80 69.41 416.47 o -23 3 1 306.03 272.69 441.26 o -22 3 1 854.12 944.94 242.82 o -21 3 1 25.51 28.92 222.23 o -20 3 1 1763.39 2406.59 245.94 o -19 3 1 797.21 716.75 206.39 o -18 3 1 2828.66 2517.15 228.29 o -17 3 1 145.37 4.76 172.29 o -16 3 1 2103.66 1686.71 187.87 o -15 3 1 102.39 127.04 149.97 o -14 3 1 3015.67 2659.65 321.88 o -13 3 1 3977.56 3524.46 171.56 o -12 3 1 1200.49 1105.51 108.90 o -11 3 1 3590.85 3529.21 190.35 o -10 3 1 447.08 172.41 74.62 o -9 3 1 24.79 82.50 66.82 o -8 3 1 1141.59 994.58 79.81 o -7 3 1 1616.00 1252.27 76.32 o -6 3 1 1425.60 1275.08 75.26 o -5 3 1 97.23 1.21 48.06 o -4 3 1 1197.86 1293.88 62.95 o -3 3 1 913.82 1083.26 38.78 o -2 3 1 205.48 204.00 31.17 o -1 3 1 3305.17 3749.96 52.81 o 0 3 1 2951.31 2792.18 68.38 o 1 3 1 5696.51 6189.79 71.57 o 2 3 1 2965.61 2761.64 58.12 o 3 3 1 1093.92 814.63 35.84 o 4 3 1 3589.39 3580.55 93.61 o 5 3 1 3742.50 2869.86 92.94 o 6 3 1 494.05 506.15 66.48 o 7 3 1 607.76 494.31 67.33 o 8 3 1 1411.02 1542.71 93.72 o 9 3 1 1075.07 720.33 85.11 o 10 3 1 484.69 436.44 81.24 o 11 3 1 3145.28 3024.77 170.20 o 12 3 1 63.60 87.31 92.90 o 13 3 1 4466.31 4360.15 308.01 o 14 3 1 1061.09 837.57 175.21 o 15 3 1 158.90 141.19 146.08 o 16 3 1 2656.21 2190.66 209.37 o 17 3 1 867.98 693.41 155.21 o 18 3 1 1854.21 1414.35 179.70 o 19 3 1 1004.21 967.75 173.86 o 20 3 1 2558.89 2529.30 266.06 o 21 3 1 130.76 114.00 223.61 o 22 3 1 1471.70 1561.76 456.13 o -22 4 1 993.29 942.01 431.34 o -21 4 1 295.86 388.10 229.88 o -20 4 1 234.99 182.88 196.38 o -19 4 1 124.65 123.56 185.93 o -18 4 1 2.31 3.87 187.60 o -17 4 1 141.09 171.24 167.87 o -16 4 1 15.39 -74.25 160.23 o -15 4 1 240.54 220.19 159.63 o -14 4 1 1927.13 1698.75 143.31 o -13 4 1 529.95 366.23 107.84 o -12 4 1 4047.78 3804.28 225.42 o -11 4 1 1815.66 1631.69 119.17 o -10 4 1 4107.30 4246.01 239.73 o -9 4 1 7442.59 7309.85 167.80 o -8 4 1 1191.01 1444.61 93.95 o -7 4 1 2762.62 3089.55 107.93 o -6 4 1 423.47 398.89 60.79 o -5 4 1 2311.06 2771.37 82.89 o -4 4 1 412.81 370.56 48.63 o -3 4 1 6138.85 6214.13 83.07 o -2 4 1 234.15 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