#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202872.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_2202872_Fobs loop_ _publ_author_name 'Green, Tyler W.' 'Krause Bauer, Jeanette A.' 'Coker, Nathan L.' 'Connick, William B.' _publ_section_title ; Bis[tris(pyrazol-1-yl)methane-\k^2^N,N']platinum(II) bis(hexafluorophosphate) nitromethane solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1035 _journal_page_last m1037 _journal_volume 59 _journal_year 2003 _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 105.044 _cell_angle_gamma 90.000 _cell_length_a 7.9329 _cell_length_b 23.2431 _cell_length_c 9.9054 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file om6182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.33 _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 1945.65 1991.36 44.08 o 3 0 0 728.68 997.87 36.99 o 4 0 0 5535.42 5494.63 80.66 o 5 0 0 15466.03 15101.04 167.49 o 6 0 0 6083.51 6093.17 118.12 o 7 0 0 7647.67 7656.28 142.85 o 8 0 0 1201.56 1315.14 121.39 o 9 0 0 2275.85 2382.14 196.27 o 10 0 0 1750.08 1417.17 260.70 o 1 1 0 6541.57 6624.35 61.10 o 2 1 0 30.45 25.49 13.46 o 3 1 0 5744.34 6269.08 61.21 o 4 1 0 51.14 65.35 18.93 o 5 1 0 1.03 53.36 22.74 o 6 1 0 347.66 472.03 37.43 o 7 1 0 223.43 154.94 42.17 o 8 1 0 31.42 97.46 53.82 o 9 1 0 66.02 -37.51 83.03 o 10 1 0 0.08 31.69 104.22 o 0 2 0 19834.83 20268.75 211.12 o 1 2 0 37345.72 39294.97 190.84 o 2 2 0 37157.28 38062.98 240.27 o 3 2 0 20804.29 21013.76 163.78 o 4 2 0 7626.73 7573.81 87.40 o 5 2 0 5559.87 5684.70 83.32 o 6 2 0 2917.60 2851.04 62.63 o 7 2 0 3831.24 3739.88 77.88 o 8 2 0 5445.12 5359.32 113.15 o 9 2 0 2276.77 1964.20 128.89 o 10 2 0 1326.38 1240.80 130.23 o 1 3 0 761.14 778.46 35.64 o 2 3 0 5447.22 5923.08 62.40 o 3 3 0 4443.71 4860.76 62.74 o 4 3 0 910.00 1139.37 40.15 o 5 3 0 378.24 324.51 33.44 o 6 3 0 156.85 179.61 33.77 o 7 3 0 0.03 -13.15 35.29 o 8 3 0 7.58 0.61 43.52 o 9 3 0 1.47 47.96 71.45 o 10 3 0 2.03 47.94 103.22 o 0 4 0 17040.88 16898.47 141.18 o 1 4 0 22006.04 23432.57 137.74 o 2 4 0 5543.30 5562.30 61.32 o 3 4 0 4375.44 4329.06 61.01 o 4 4 0 18087.40 17694.36 154.61 o 5 4 0 13864.59 14143.43 141.42 o 6 4 0 5218.77 5155.10 88.55 o 7 4 0 2302.20 2370.98 77.59 o 8 4 0 4400.06 4092.14 109.39 o 9 4 0 3274.22 3265.56 178.12 o 10 4 0 1439.82 1230.52 132.30 o 1 5 0 47015.05 48150.35 250.90 o 2 5 0 4.36 15.14 17.72 o 3 5 0 286.59 320.66 25.83 o 4 5 0 1614.41 1677.08 48.29 o 5 5 0 465.35 564.38 38.51 o 6 5 0 169.37 134.15 36.38 o 7 5 0 135.54 122.73 39.29 o 8 5 0 162.87 201.32 52.48 o 9 5 0 58.74 32.60 65.87 o 10 5 0 5.45 10.79 103.57 o 0 6 0 26139.54 26471.97 314.26 o 1 6 0 10795.11 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9 0 603.00 641.75 48.38 o 7 9 0 8.97 -20.09 42.52 o 8 9 0 53.48 -36.45 59.56 o 9 9 0 0.87 48.01 63.57 o 0 10 0 36524.44 36973.55 481.39 o 1 10 0 29503.24 30329.40 256.74 o 2 10 0 11273.02 10963.94 101.81 o 3 10 0 3743.77 4146.78 66.40 o 4 10 0 8044.35 7855.12 99.24 o 5 10 0 8469.29 8309.29 110.23 o 6 10 0 4375.36 4451.90 89.53 o 7 10 0 2145.35 2300.45 94.16 o 8 10 0 2691.74 2573.68 197.00 o 9 10 0 1775.88 1569.91 108.96 o 1 11 0 1151.29 1224.15 44.31 o 2 11 0 2199.98 2319.55 46.37 o 3 11 0 846.01 992.85 39.80 o 4 11 0 3714.66 3707.58 70.39 o 5 11 0 32.88 50.18 33.18 o 6 11 0 31.22 3.36 38.78 o 7 11 0 34.67 114.64 56.03 o 8 11 0 139.12 141.60 65.99 o 9 11 0 12.68 -29.81 72.78 o 0 12 0 8502.87 8911.91 174.36 o 1 12 0 19438.28 19776.18 188.07 o 2 12 0 9609.99 9622.72 117.39 o 3 12 0 18462.96 18220.26 175.27 o 4 12 0 10189.99 10146.55 118.79 o 5 12 0 2954.96 2957.74 72.27 o 6 12 0 6912.18 6762.36 112.62 o 7 12 0 3153.17 2922.54 99.18 o 8 12 0 1072.11 1106.08 85.45 o 9 12 0 1299.06 1450.67 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11 2135.93 2020.99 183.48 o 1 9 11 1462.78 1466.48 115.06 o 2 9 11 2129.35 2407.09 254.37 o -6 10 11 0.01 -2.03 74.66 o -5 10 11 248.98 317.19 78.95 o -4 10 11 46.64 56.60 72.84 o -3 10 11 284.08 368.05 77.59 o -2 10 11 28.72 114.46 65.43 o -1 10 11 0.05 -8.11 68.34 o 0 10 11 46.60 26.98 73.17 o 1 10 11 214.70 208.93 89.61 o 2 10 11 10.36 -65.49 106.18 o -6 11 11 2368.66 2429.48 123.84 o -5 11 11 1832.10 2053.79 114.09 o -4 11 11 1903.00 2058.59 109.76 o -3 11 11 3495.84 3444.20 130.92 o -2 11 11 2879.60 2904.93 121.39 o -1 11 11 2219.79 2350.33 113.63 o 0 11 11 2513.38 2641.76 119.31 o 1 11 11 2093.28 1988.93 126.62 o 2 11 11 1291.94 1131.44 241.35 o -6 12 11 0.38 -3.74 80.96 o -5 12 11 22.00 -48.37 76.73 o -4 12 11 4.05 105.05 75.61 o -3 12 11 85.06 121.19 74.58 o -2 12 11 18.35 29.08 65.99 o -1 12 11 2.39 -70.26 70.29 o 0 12 11 22.19 28.28 74.16 o 1 12 11 51.73 -40.26 103.53 o -5 13 11 1779.51 1948.00 116.49 o -4 13 11 2083.95 2183.72 138.34 o -3 13 11 3226.51 3409.91 130.32 o -2 13 11 2585.70 2597.35 142.29 o -1 13 11 1957.53 1931.32 200.92 o 0 13 11 2667.56 2530.54 174.03 o 1 13 11 2765.75 2774.15 176.26 o -5 14 11 44.04 7.93 79.45 o -4 14 11 80.88 177.01 79.57 o -3 14 11 15.79 6.95 88.00 o -2 14 11 98.00 123.26 78.34 o -1 14 11 0.40 -19.26 83.51 o 0 14 11 168.49 51.77 91.09 o -5 15 11 2140.07 2581.68 209.82 o -4 15 11 3706.99 3753.36 160.72 o -3 15 11 1777.64 1703.70 146.87 o -2 15 11 1510.20 1387.88 121.59 o -1 15 11 2404.77 2572.55 135.56 o 0 15 11 1724.00 1829.64 153.92 o -4 16 11 18.30 3.45 91.96 o -3 16 11 6.68 -69.91 91.92 o -2 16 11 27.76 -15.80 92.83 o -1 16 11 5.66 65.84 85.32 o -3 17 11 1809.53 1955.96 196.89 o -2 17 11 1345.06 1287.68 168.77 o -6 0 12 1534.15 1524.61 178.45 o -5 0 12 3319.77 3614.86 213.60 o -4 0 12 3793.31 3651.23 168.66 o -3 0 12 2641.29 2985.17 177.76 o -2 0 12 2765.06 2542.58 156.39 o -1 0 12 2308.89 2099.01 151.90 o 0 0 12 1202.29 1346.76 162.59 o 1 0 12 1621.45 1479.40 170.97 o -6 1 12 8.46 -68.47 90.80 o -5 1 12 3.85 -64.65 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75.01 o -3 5 12 15.94 -34.96 67.57 o -2 5 12 51.33 37.02 67.62 o -1 5 12 1.20 88.56 75.48 o 0 5 12 0.32 -26.97 86.50 o 1 5 12 5.67 39.12 92.77 o -6 6 12 1036.55 1097.66 117.81 o -5 6 12 2743.44 2961.72 133.74 o -4 6 12 2184.10 2377.02 122.42 o -3 6 12 1002.94 1004.84 86.50 o -2 6 12 1908.23 2045.12 103.72 o -1 6 12 2294.25 2540.37 122.76 o 0 6 12 1426.72 1434.71 118.64 o 1 6 12 1652.87 1499.82 125.26 o -6 7 12 65.82 66.60 96.90 o -5 7 12 10.87 -47.23 79.26 o -4 7 12 264.32 155.48 82.21 o -3 7 12 0.15 23.71 75.02 o -2 7 12 65.52 112.51 72.39 o -1 7 12 0.31 -6.37 75.96 o 0 7 12 22.06 106.46 82.74 o 1 7 12 153.90 200.25 96.66 o -5 8 12 1527.59 1535.44 109.77 o -4 8 12 1821.10 1919.49 115.85 o -3 8 12 1983.24 2082.68 174.91 o -2 8 12 1732.17 1929.82 140.84 o -1 8 12 1900.44 2223.85 119.01 o 0 8 12 2234.15 2448.49 159.26 o -5 9 12 20.38 3.83 81.87 o -4 9 12 4.17 14.21 80.20 o -3 9 12 58.64 93.80 80.02 o -2 9 12 55.75 23.64 72.03 o -1 9 12 6.39 -51.77 77.06 o 0 9 12 0.07 -7.38 81.20 o -5 10 12 1420.92 1223.59 106.76 o -4 10 12 1938.37 1952.25 117.16 o -3 10 12 2741.24 2876.17 130.83 o -2 10 12 2110.89 2302.28 162.84 o -1 10 12 1630.70 1727.61 112.05 o 0 10 12 1670.34 1358.30 110.86 o -4 11 12 227.78 158.76 85.70 o -3 11 12 16.84 -25.90 82.52 o -2 11 12 14.24 3.55 75.08 o -1 11 12 55.05 11.36 80.81 o -4 12 12 2307.00 2660.21 217.07 o -3 12 12 1009.77 1189.31 105.00 o -2 12 12 2529.58 2347.62 116.35 o -1 12 12 2807.88 2735.40 321.78 o -4 1 13 1497.21 1606.75 135.29 o -3 1 13 1887.11 1981.38 113.74 o -2 1 13 1881.80 2116.95 113.65 o -1 1 13 1649.67 1759.34 111.32 o -4 2 13 4.30 -76.17 94.77 o -3 2 13 8.59 -65.88 76.47 o -2 2 13 1.78 -75.02 75.02 o -4 3 13 1668.55 1865.76 133.03 o -3 3 13 1671.59 1817.93 109.57 o -2 3 13 1774.52 1788.13 109.45 o -3 4 13 52.08 -55.18 86.40 o -2 4 13 23.88 69.72 79.61 o -3 5 13 1908.22 1993.13 124.65 o