#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016197.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_2016197_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 105.940 _cell_angle_gamma 90.000 _cell_length_a 15.9689 _cell_length_b 9.5020 _cell_length_c 16.0399 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.6563 _cod_data_source_file gg3113I_150sup3.hkl _cod_data_source_block I_150 #BEGIN Tags that were not found in dictionaries: _shelx_title ' abnat1500 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 797.65 _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 383721.84 261664.92 104330.23 o 4 0 0 24232.81 22369.20 2837.51 o 6 0 0 51030.50 46609.34 4048.18 o 8 0 0 12200.58 12590.23 800.32 o 10 0 0 15589.99 14289.02 1554.08 o 12 0 0 40408.80 40422.48 2272.92 o 14 0 0 22896.49 23693.70 2400.97 o 16 0 0 27980.75 32222.50 791.59 o 18 0 0 28696.08 33089.76 873.08 o 1 1 0 65208.91 69971.85 576.59 o 2 1 0 37176.60 37484.75 709.06 o 3 1 0 26845.91 27125.68 374.96 o 4 1 0 37385.90 36848.27 796.05 o 5 1 0 27558.30 27571.36 635.32 o 6 1 0 98274.27 97327.83 3426.43 o 7 1 0 3144.18 2901.05 102.98 o 8 1 0 217297.86 191570.50 11914.87 o 9 1 0 62.56 86.07 56.29 o 10 1 0 125265.62 118081.99 5733.83 o 11 1 0 2764.56 2516.33 114.26 o 12 1 0 57432.86 57656.20 2075.94 o 13 1 0 2920.20 2757.72 121.88 o 14 1 0 22510.37 23103.95 858.61 o 15 1 0 3401.09 3509.13 305.78 o 16 1 0 3392.28 3749.51 310.31 o 17 1 0 3427.61 3187.59 204.29 o 18 1 0 13.13 23.28 279.39 o 19 1 0 2330.19 2136.14 378.33 o 20 1 0 2296.24 2252.55 419.08 o 0 2 0 636248.81 566294.63 8097.94 o 1 2 0 7191.01 7970.98 78.23 o 2 2 0 179208.83 176762.56 1571.66 o 3 2 0 36914.83 37953.00 638.20 o 4 2 0 18988.87 19393.77 386.46 o 5 2 0 48244.61 46945.54 732.59 o 6 2 0 29573.47 28946.03 882.13 o 7 2 0 75777.01 70886.80 2936.67 o 8 2 0 5964.97 6087.97 220.95 o 9 2 0 103153.06 98206.11 4805.50 o 10 2 0 15742.26 15240.96 775.43 o 11 2 0 50844.51 47038.84 3093.33 o 12 2 0 21498.93 20549.42 1641.60 o 13 2 0 17206.74 16843.24 911.53 o 14 2 0 9589.10 9384.09 576.32 o 15 2 0 5482.06 5478.08 323.17 o 16 2 0 13774.62 13542.22 488.93 o 17 2 0 978.81 884.72 320.13 o 18 2 0 15278.88 17700.25 733.39 o 19 2 0 33.26 203.72 337.59 o 20 2 0 10758.34 12228.95 686.82 o 21 2 0 1568.13 1635.57 419.08 o 1 3 0 304141.03 301273.50 2407.31 o 2 3 0 2059.02 2321.86 57.39 o 3 3 0 158028.11 155823.09 2075.94 o 4 3 0 25561.99 26780.62 373.71 o 5 3 0 99554.84 97719.12 1836.51 o 6 3 0 13327.26 12828.63 299.16 o 7 3 0 14816.72 14450.57 462.91 o 8 3 0 52504.88 51718.31 1282.05 o 9 3 0 210.18 121.98 61.98 o 10 3 0 32154.96 30937.38 1328.23 o 11 3 0 14176.09 13680.99 630.14 o 12 3 0 8399.63 8218.42 604.94 o 13 3 0 15899.25 14728.64 1512.59 o 14 3 0 1024.96 714.07 138.54 o 15 3 0 22231.55 21672.59 2275.36 o 16 3 0 15.00 -34.92 267.74 o 17 3 0 19857.83 22054.02 803.23 o 18 3 0 72.03 -81.49 343.41 o 19 3 0 14052.06 15791.12 750.85 o 20 3 0 569.49 454.00 384.16 o 21 3 0 8260.40 9435.09 692.64 o 22 3 0 2320.53 2339.86 535.49 o 0 4 0 41.23 83.23 46.67 o 1 4 0 6190.02 6673.98 98.91 o 2 4 0 538.38 600.06 41.10 o 3 4 0 79121.46 80723.75 845.98 o 4 4 0 4805.08 4997.23 151.65 o 5 4 0 82398.73 79942.05 1232.46 o 6 4 0 2364.67 2436.66 84.98 o 7 4 0 127872.09 120115.06 2359.31 o 8 4 0 203.36 215.25 52.87 o 9 4 0 139793.39 136627.67 4047.92 o 10 4 0 7551.80 7351.08 229.30 o 11 4 0 69654.58 66492.84 3565.48 o 12 4 0 2497.96 2535.36 226.93 o 13 4 0 34536.24 33075.39 3445.52 o 14 4 0 258.16 286.75 162.22 o 15 4 0 9017.97 9981.84 826.52 o 16 4 0 14.70 55.88 190.07 o 17 4 0 954.87 745.03 325.95 o 18 4 0 845.31 541.31 355.05 o 19 4 0 182.60 81.49 378.33 o 20 4 0 270.30 389.98 283.99 o 21 4 0 3213.00 3498.14 535.49 o 1 5 0 250320.30 248156.30 2251.10 o 2 5 0 2519.35 2773.51 90.13 o 3 5 0 81766.38 83063.32 539.99 o 4 5 0 4583.77 4363.28 102.33 o 5 5 0 56977.83 55611.68 630.93 o 6 5 0 16175.73 15914.10 298.52 o 7 5 0 14342.87 13851.84 160.09 o 8 5 0 6017.10 5959.06 215.91 o 9 5 0 1968.83 1725.39 107.69 o 10 5 0 2915.17 2593.81 127.59 o 11 5 0 16387.52 15339.88 473.83 o 12 5 0 6418.58 6248.00 603.04 o 13 5 0 18476.00 18681.25 1351.97 o 14 5 0 8159.17 7964.70 936.50 o 15 5 0 22325.79 21787.54 2090.50 o 16 5 0 1946.40 1757.45 353.87 o 17 5 0 21544.09 20641.52 4621.51 o 18 5 0 177.47 135.46 263.31 o 19 5 0 14450.09 15372.20 2529.02 o 20 5 0 76.06 -110.59 454.00 o 21 5 0 6579.67 6227.98 657.72 o 0 6 0 38695.59 40208.97 806.52 o 1 6 0 6522.14 6723.66 106.64 o 2 6 0 72715.57 72336.95 953.25 o 3 6 0 39200.03 39338.97 313.54 o 4 6 0 66698.27 66342.45 839.91 o 5 6 0 29206.28 28242.89 396.54 o 6 6 0 7738.44 7846.50 163.43 o 7 6 0 61634.86 58554.38 1021.59 o 8 6 0 548.44 429.84 77.77 o 9 6 0 53098.52 51889.16 1964.21 o 10 6 0 319.81 306.02 95.16 o 11 6 0 21810.81 22622.68 531.89 o 12 6 0 1379.43 1291.04 169.74 o 13 6 0 11472.43 10772.53 586.88 o 14 6 0 9012.98 9131.94 673.72 o 15 6 0 2280.29 1926.15 214.05 o 16 6 0 8642.90 8290.76 999.30 o 17 6 0 10.28 -42.87 253.09 o 18 6 0 3775.77 4184.97 518.03 o 19 6 0 866.29 192.08 442.36 o 20 6 0 3350.27 3492.32 552.95 o 1 7 0 51710.96 51885.50 378.31 o 2 7 0 2686.02 2606.49 83.37 o 3 7 0 1188.98 1260.07 98.90 o 4 7 0 46614.79 47245.67 862.81 o 5 7 0 3155.68 3108.82 117.34 o 6 7 0 62209.36 59928.55 1214.82 o 7 7 0 5348.21 5192.06 144.26 o 8 7 0 58215.54 57157.41 1631.44 o 9 7 0 1568.57 1245.18 152.18 o 10 7 0 34359.41 35317.55 767.25 o 11 7 0 10259.50 10319.53 410.14 o 12 7 0 26025.57 26625.91 777.16 o 13 7 0 6243.62 5926.25 265.92 o 14 7 0 12873.19 12741.74 369.94 o 15 7 0 5075.31 4822.50 406.82 o 16 7 0 3017.51 2589.82 270.19 o 17 7 0 5898.89 5987.34 849.80 o 18 7 0 80.98 238.64 389.98 o 19 7 0 2930.00 2910.27 564.59 o 0 8 0 46041.88 47603.46 862.20 o 1 8 0 2273.74 2049.77 101.22 o 2 8 0 63870.64 65440.58 612.54 o 3 8 0 2940.00 2777.44 112.07 o 4 8 0 69717.76 69530.16 1249.83 o 5 8 0 145.10 141.09 88.33 o 6 8 0 18383.32 18881.92 321.28 o 7 8 0 2420.70 2005.07 131.76 o 8 8 0 109.42 104.21 121.16 o 9 8 0 3051.28 2980.04 175.05 o 10 8 0 763.10 669.10 157.15 o 11 8 0 21.88 32.74 150.63 o 12 8 0 6106.62 5990.13 283.80 o 13 8 0 610.11 453.84 181.04 o 14 8 0 14536.88 14969.23 1051.98 o 15 8 0 531.92 512.21 255.18 o 16 8 0 14807.10 16423.90 574.31 o 17 8 0 1009.92 1046.83 311.81 o 18 8 0 9829.04 11914.64 826.52 o 1 9 0 1256.45 1207.67 96.68 o 2 9 0 13085.00 13166.13 232.30 o 3 9 0 16878.76 17370.88 264.24 o 4 9 0 35067.50 36996.95 425.41 o 5 9 0 6377.34 6411.39 184.80 o 6 9 0 44340.34 47014.61 1284.55 o 7 9 0 140.93 132.30 125.81 o 8 9 0 41668.34 43604.64 874.59 o 9 9 0 373.79 328.52 138.70 o 10 9 0 24778.96 25939.12 484.91 o 11 9 0 2327.44 1948.80 218.81 o 12 9 0 15570.40 15925.97 819.26 o 13 9 0 14.32 7.50 257.01 o 14 9 0 4704.82 4120.90 564.59 o 15 9 0 174.95 -94.94 276.69 o 16 9 0 613.79 550.64 309.74 o 17 9 0 274.72 535.49 424.90 o 0 10 0 21536.02 22672.81 899.27 o 1 10 0 11.37 19.14 106.57 o 2 10 0 17877.28 18990.06 294.10 o 3 10 0 2486.37 2161.61 162.20 o 4 10 0 19881.30 20859.50 524.24 o 5 10 0 9826.41 10201.49 348.94 o 6 10 0 4955.02 4585.96 212.51 o 7 10 0 8815.38 9197.83 271.42 o 8 10 0 287.09 95.94 145.78 o 9 10 0 5290.03 5278.03 237.57 o 10 10 0 1501.19 1249.68 214.42 o 11 10 0 9169.28 8887.17 349.68 o 12 10 0 4242.18 3907.47 376.44 o 13 10 0 8298.41 9127.66 491.20 o 14 10 0 9460.26 9860.59 707.20 o 15 10 0 3537.01 3108.41 390.93 o 16 10 0 9325.04 9347.78 715.93 o 1 11 0 17996.50 19321.36 434.34 o 2 11 0 4112.44 3720.08 236.11 o 3 11 0 27324.74 28115.79 672.85 o 4 11 0 7161.05 7745.19 425.38 o 5 11 0 11631.41 12192.47 311.35 o 6 11 0 7985.51 8015.12 279.76 o 7 11 0 549.68 533.25 168.94 o 8 11 0 6510.79 6463.97 268.15 o 9 11 0 180.26 96.76 222.80 o 10 11 0 2643.04 2789.87 353.67 o 11 11 0 64.54 -31.06 281.37 o 12 11 0 734.56 378.97 302.49 o 13 11 0 2804.99 2802.72 382.70 o 14 11 0 170.59 203.72 483.10 o 0 12 0 760.71 486.56 232.29 o 1 12 0 29.36 -106.22 186.58 o 2 12 0 287.24 174.46 187.11 o 3 12 0 4626.46 4258.87 280.00 o 4 12 0 171.21 60.42 195.13 o 5 12 0 18570.52 18687.30 690.87 o 6 12 0 28.29 -23.35 172.82 o 7 12 0 15864.28 15981.80 459.92 o 8 12 0 730.49 700.54 233.46 o 9 12 0 11239.46 12772.03 555.21 o 10 12 0 1228.14 934.03 327.03 o 11 12 0 9094.54 9847.41 549.44 o 12 12 0 801.56 483.10 483.10 o 1 13 0 9430.77 9104.12 543.47 o 2 13 0 0.30 -103.95 224.72 o 3 13 0 14901.79 15325.90 1055.10 o 4 13 0 122.65 238.73 273.12 o 5 13 0 5280.20 4385.07 394.08 o 6 13 0 151.74 107.39 290.05 o 7 13 0 69.86 104.77 296.33 o 8 13 0 88.71 261.92 430.72 o 10 13 0 990.63 960.39 529.67 o 0 14 0 1988.78 1309.62 465.64 o 1 14 0 11.10 66.12 302.49 o 2 14 0 3057.26 2473.73 500.57 o 3 14 0 1486.67 1135.00 465.64 o 4 14 0 3197.98 2043.01 518.03 o -19 0 1 12019.54 14039.14 634.44 o -17 0 1 6135.92 6990.47 448.18 o -15 0 1 6944.51 7599.70 454.00 o -13 0 1 13881.42 13663.70 855.62 o -11 0 1 1553.33 1570.14 137.46 o -9 0 1 37.72 111.98 86.14 o -7 0 1 12695.82 12457.30 1417.30 o -5 0 1 9.36 72.76 69.97 o -3 0 1 195.58 215.36 75.67 o 3 0 1 9709.96 10247.53 451.09 o 5 0 1 15888.84 15356.87 1021.50 o 7 0 1 139.40 145.88 64.32 o 9 0 1 2442.98 2564.02 241.55 o 11 0 1 150.00 168.29 92.27 o 13 0 1 2361.20 2077.80 439.45 o 15 0 1 13120.19 14475.68 541.31 o 17 0 1 6111.43 6580.64 439.45 o 19 0 1 10260.41 9854.17 587.87 o -21 1 1 5369.42 6006.79 558.77 o -20 1 1 875.53 855.62 360.87 o -19 1 1 423.26 465.64 325.95 o -18 1 1 1722.57 1810.19 349.23 o -17 1 1 261.06 133.52 143.80 o -16 1 1 1171.72 1212.49 155.68 o -15 1 1 121.90 70.17 112.24 o -14 1 1 1614.75 1381.37 114.03 o -13 1 1 15747.99 15853.42 543.56 o -12 1 1 1003.30 798.97 89.19 o -11 1 1 28211.62 28065.18 1290.43 o -10 1 1 901.41 793.99 79.10 o -9 1 1 4315.30 4291.74 235.23 o -8 1 1 1721.09 1825.10 128.36 o -7 1 1 335.23 305.15 67.31 o -6 1 1 2018.54 1996.35 87.70 o -5 1 1 907.52 827.87 63.24 o -4 1 1 7.59 36.16 65.60 o -3 1 1 0.16 69.16 33.97 o -2 1 1 707.73 743.83 52.42 o -1 1 1 1093.41 1230.60 36.29 o 0 1 1 1042.84 1256.03 28.49 o 1 1 1 1264.53 1517.65 29.81 o 2 1 1 26.90 91.55 39.20 o 3 1 1 4517.69 4790.41 150.38 o 4 1 1 1002.36 1032.04 53.77 o 5 1 1 29127.46 29017.18 958.06 o 6 1 1 182.08 173.37 49.39 o 7 1 1 16294.43 16043.77 1048.63 o 8 1 1 541.15 556.14 59.08 o 9 1 1 2707.32 2740.72 181.47 o 10 1 1 148.20 159.69 59.32 o 11 1 1 32326.71 31077.65 1445.85 o 12 1 1 285.20 224.40 69.98 o 13 1 1 20495.73 21664.45 1251.78 o 14 1 1 348.34 393.90 120.29 o 15 1 1 2152.68 2152.31 170.56 o 16 1 1 2919.47 2762.95 192.30 o 17 1 1 5900.61 6388.17 657.72 o 18 1 1 1862.89 1748.53 240.11 o 19 1 1 4855.03 5587.72 494.75 o 20 1 1 1835.97 1734.52 407.44 o -22 2 1 3821.54 3847.38 535.49 o -21 2 1 7549.68 8119.65 622.80 o -20 2 1 1675.53 1100.08 389.98 o -19 2 1 8756.44 9231.37 599.52 o -18 2 1 1031.28 616.98 337.59 o -17 2 1 2097.71 1798.55 331.77 o -16 2 1 1131.04 1085.55 197.90 o -15 2 1 4329.13 4602.52 290.28 o -14 2 1 21.43 -20.47 79.68 o -13 2 1 9037.53 8640.09 397.30 o -12 2 1 4740.94 3961.97 362.09 o -11 2 1 1384.56 1239.21 147.02 o -10 2 1 6205.13 5807.04 426.78 o -9 2 1 2184.17 2103.89 143.66 o -8 2 1 269.56 239.65 59.41 o -7 2 1 50.94 109.64 50.37 o -6 2 1 2658.76 2790.12 105.02 o -5 2 1 1327.16 1429.96 62.82 o -4 2 1 1083.41 1105.34 47.03 o -3 2 1 2336.16 2499.83 51.67 o -2 2 1 821.94 975.17 37.11 o -1 2 1 2.10 35.38 24.11 o 0 2 1 3482.13 3944.32 52.05 o 1 2 1 3010.40 3276.75 54.76 o 2 2 1 6136.31 6853.99 78.48 o 3 2 1 11186.83 11807.26 129.17 o 4 2 1 16024.82 17352.92 342.48 o 5 2 1 7502.47 7564.21 194.91 o 6 2 1 35120.67 36458.54 1129.12 o 7 2 1 1450.15 1403.32 89.05 o 8 2 1 18307.54 18752.41 724.58 o 9 2 1 5628.42 5381.01 265.48 o 10 2 1 13328.84 12094.62 855.24 o 11 2 1 2070.63 2026.92 307.48 o 12 2 1 7066.79 6918.96 523.40 o 13 2 1 1149.64 929.83 125.18 o 14 2 1 1872.31 1652.16 124.34 o 15 2 1 5042.69 4306.78 1114.63 o 16 2 1 2934.06 2260.60 234.60 o 17 2 1 1355.72 1025.69 219.93 o 18 2 1 606.02 518.03 331.77 o 19 2 1 5477.72 5907.85 518.03 o 20 2 1 2.42 116.41 366.69 o 21 2 1 7416.69 8422.32 634.44 o -22 3 1 2928.99 3125.63 547.13 o -21 3 1 730.74 843.98 401.62 o -20 3 1 7209.14 8660.96 622.80 o -19 3 1 2426.26 2392.24 442.36 o -18 3 1 8911.03 10069.53 611.16 o -17 3 1 1203.16 1420.21 349.23 o -16 3 1 5733.38 5753.83 290.64 o -15 3 1 158.09 130.32 157.46 o -14 3 1 8122.58 7744.71 1122.80 o -13 3 1 6912.17 6301.27 516.68 o -12 3 1 3044.19 2896.26 294.04 o -11 3 1 6965.29 6411.93 441.06 o -10 3 1 823.07 678.97 78.93 o -9 3 1 249.73 217.93 64.37 o -8 3 1 2357.54 2105.33 133.58 o -7 3 1 2346.20 2563.54 74.06 o -6 3 1 2750.85 2995.11 79.72 o -5 3 1 17.16 43.51 40.59 o -4 3 1 2722.39 2891.49 69.60 o -3 3 1 1765.69 1841.09 57.69 o -2 3 1 271.98 280.68 35.89 o -1 3 1 6674.01 7200.33 71.21 o 0 3 1 3892.96 4058.11 60.42 o 1 3 1 11863.07 12657.99 129.09 o 2 3 1 3523.75 3713.11 72.94 o 3 3 1 665.53 644.60 46.22 o 4 3 1 4371.12 4282.33 131.97 o 5 3 1 3395.68 3292.62 96.15 o 6 3 1 364.44 247.81 41.24 o 7 3 1 1872.54 1891.22 93.25 o 8 3 1 1473.59 1494.02 78.54 o 9 3 1 2456.43 2419.46 99.05 o 10 3 1 311.22 249.68 73.06 o 11 3 1 7525.98 7210.57 418.91 o 12 3 1 880.67 715.46 119.77 o 13 3 1 7945.78 6986.04 637.61 o 14 3 1 4684.91 4463.49 565.43 o 15 3 1 135.38 118.37 182.29 o 16 3 1 8296.26 8818.11 523.85 o 17 3 1 2906.68 2898.63 424.90 o 18 3 1 7291.77 7851.91 552.95 o 19 3 1 3443.23 3282.78 459.82 o 20 3 1 11401.40 13637.52 739.21 o 21 3 1 199.18 325.95 395.80 o 22 3 1 6302.96 6641.23 646.08 o -22 4 1 7593.29 8643.50 704.29 o -21 4 1 1448.86 1210.67 436.54 o -20 4 1 2544.55 2502.83 459.82 o -19 4 1 1108.61 779.95 366.69 o -18 4 1 50.05 11.64 343.41 o -17 4 1 437.93 338.38 206.94 o -16 4 1 238.84 254.21 182.29 o -15 4 1 231.02 188.06 174.78 o -14 4 1 3880.27 4067.66 253.59 o -13 4 1 1614.66 1435.99 468.55 o -12 4 1 7850.88 6557.65 402.42 o -11 4 1 4074.04 3917.60 224.05 o -10 4 1 7243.87 6969.53 325.72 o -9 4 1 17032.68 16417.19 545.64 o -8 4 1 2553.26 2485.51 124.55 o -7 4 1 7903.35 8190.57 193.13 o -6 4 1 684.09 599.85 57.38 o -5 4 1 6717.93 7048.22 165.84 o -4 4 1 394.11 377.36 49.33 o -3 4 1 13194.50 13895.64 152.12 o -2 4 1 615.82 581.59 47.75 o -1 4 1 3553.71 3753.08 69.06 o 0 4 1 838.57 906.12 45.42 o 1 4 1 355.34 374.56 38.69 o 2 4 1 3026.26 3237.27 60.99 o 3 4 1 4873.99 5220.08 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