#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237971.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_2237971_Fobs loop_ _publ_author_name '\O,O')(1,10-phenanthroline-\k^2^N,N')platinum(II) dihydrate ; _journal_coeditor_code NG5330 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m334 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.716 _cell_angle_beta 84.392 _cell_angle_gamma 85.624 _cell_length_a 10.9344 _cell_length_b 11.8321 _cell_length_c 13.5104 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ng5330Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ld_09_02_slow in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.07 _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, -z' 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 0 917.12 910.76 21.65 o 3 0 0 85831.22 91211.09 600.21 o 4 0 0 10117.84 10632.88 166.68 o 5 0 0 1832.74 2181.56 20.27 o 6 0 0 11097.76 11484.39 102.01 o 7 0 0 14072.06 14180.42 39.78 o 8 0 0 4207.82 4172.97 54.98 o 9 0 0 360.19 384.59 23.86 o 10 0 0 19880.62 19446.62 245.45 o 11 0 0 3735.52 3744.58 54.27 o 12 0 0 944.79 949.05 65.68 o -12 1 0 96.31 151.76 34.92 o -11 1 0 10928.16 10904.24 349.95 o -10 1 0 3.36 39.00 28.68 o -9 1 0 10976.62 10795.04 44.21 o -8 1 0 25198.34 25430.11 131.89 o -7 1 0 5888.04 6360.36 24.64 o -6 1 0 12256.57 12463.67 82.29 o -5 1 0 15898.63 15642.80 108.71 o -4 1 0 2443.19 2310.33 40.12 o -3 1 0 11901.07 12760.88 102.29 o -2 1 0 3272.82 3408.33 29.99 o 2 1 0 46868.02 49461.77 102.62 o 3 1 0 787.34 927.94 6.51 o 4 1 0 6769.77 6936.08 52.59 o 5 1 0 63511.29 67550.38 365.05 o 6 1 0 2482.39 2452.24 44.62 o 7 1 0 4095.14 4052.42 36.71 o 8 1 0 19503.53 19269.83 127.54 o 9 1 0 6315.42 6424.12 91.33 o 10 1 0 312.72 273.08 29.59 o 11 1 0 498.34 470.04 50.64 o 12 1 0 16364.00 15542.91 220.19 o -12 2 0 487.26 467.07 63.32 o -11 2 0 8370.78 8531.21 648.66 o -10 2 0 44.33 51.53 28.00 o -9 2 0 3664.29 3573.06 122.77 o -8 2 0 1395.09 1392.59 15.90 o -7 2 0 11401.02 11152.40 32.79 o -6 2 0 19106.60 18687.70 80.63 o -5 2 0 1183.71 1385.05 28.48 o -4 2 0 29075.11 30373.60 71.22 o -3 2 0 19312.86 20012.04 115.54 o -2 2 0 352.89 424.98 13.96 o -1 2 0 12114.49 12879.86 97.73 o 0 2 0 3579.85 3467.76 76.70 o 1 2 0 988.49 1043.87 10.91 o 2 2 0 3287.35 3475.05 58.75 o 3 2 0 4143.83 4251.85 24.95 o 4 2 0 41056.58 42988.50 121.17 o 5 2 0 331.14 358.83 8.42 o 6 2 0 22394.42 22493.77 122.48 o 7 2 0 34939.14 35451.43 165.28 o 8 2 0 85.68 126.50 15.45 o 9 2 0 2552.70 2507.61 52.14 o 10 2 0 4144.18 4071.22 122.41 o 11 2 0 3719.06 3664.88 132.53 o 12 2 0 550.51 486.17 106.68 o -12 3 0 12401.97 12456.60 107.31 o -11 3 0 1267.05 1247.86 141.05 o -10 3 0 249.35 220.10 29.46 o -9 3 0 17122.18 17517.82 1691.33 o -8 3 0 390.04 395.02 15.65 o -7 3 0 938.14 965.77 41.25 o -6 3 0 10476.93 10362.03 39.89 o -5 3 0 16646.19 16875.01 39.25 o -4 3 0 34599.31 36062.72 352.80 o -3 3 0 1075.51 1184.44 12.21 o -2 3 0 35908.34 37046.70 80.64 o -1 3 0 19451.46 20037.12 52.31 o 0 3 0 29.13 182.78 19.34 o 1 3 0 38532.48 39599.30 178.52 o 2 3 0 144.05 236.46 11.10 o 3 3 0 693.91 752.08 12.08 o 4 3 0 12940.44 12839.42 99.50 o 5 3 0 3654.94 3662.35 54.46 o 6 3 0 12708.65 12336.20 30.75 o 7 3 0 567.69 558.18 11.48 o 8 3 0 13786.00 13505.96 59.75 o 9 3 0 8936.88 8713.67 52.99 o 10 3 0 566.52 497.00 89.48 o 11 3 0 17541.24 18106.98 219.17 o 12 3 0 6270.44 5923.04 155.42 o -12 4 0 345.85 362.72 44.97 o -11 4 0 530.12 529.45 42.29 o -10 4 0 25160.56 24693.58 133.12 o -9 4 0 342.26 360.70 28.33 o -8 4 0 1448.62 1431.88 32.04 o -7 4 0 36408.36 36179.41 316.03 o -6 4 0 337.70 418.06 12.59 o -5 4 0 202.60 228.35 15.10 o -4 4 0 7534.32 7048.09 104.90 o -3 4 0 13977.18 13818.89 276.88 o -2 4 0 1963.61 1939.69 26.17 o -1 4 0 19.80 64.82 14.75 o 0 4 0 26619.95 27993.85 92.34 o 1 4 0 16994.35 17767.56 381.26 o 2 4 0 1003.54 1008.33 12.01 o 3 4 0 53681.71 55572.53 210.19 o 4 4 0 27044.73 29391.70 146.74 o 5 4 0 151.28 261.70 11.45 o 6 4 0 21491.59 21692.56 57.97 o 7 4 0 2807.07 2705.96 39.05 o 8 4 0 2084.08 2035.75 26.78 o 9 4 0 11774.94 11267.92 208.80 o 10 4 0 13021.46 13940.00 184.83 o 11 4 0 6487.09 6511.28 145.40 o 12 4 0 148.95 123.10 93.75 o -11 5 0 7527.56 7243.77 85.45 o -10 5 0 20.25 69.81 33.12 o -9 5 0 73.78 140.99 30.00 o -8 5 0 35255.93 32545.94 131.76 o -7 5 0 348.11 350.64 15.01 o -6 5 0 2952.59 2947.75 26.65 o -5 5 0 52653.52 52529.66 290.27 o -4 5 0 1815.81 1970.70 45.77 o -3 5 0 17044.72 17437.98 96.83 o -2 5 0 24073.12 24101.21 184.76 o -1 5 0 11098.71 11420.25 54.66 o 0 5 0 16.57 135.49 21.78 o 1 5 0 1255.66 1288.14 31.19 o 2 5 0 20139.10 19515.21 463.91 o 3 5 0 9869.16 10011.02 72.76 o 4 5 0 12406.79 13125.85 149.53 o 5 5 0 29844.45 28388.08 89.87 o 6 5 0 3076.08 2989.25 22.46 o 7 5 0 553.89 561.68 23.13 o 8 5 0 13438.10 12571.94 62.54 o 9 5 0 26.17 66.73 19.08 o 10 5 0 16.31 6.00 77.50 o 11 5 0 2175.62 2330.60 106.64 o 12 5 0 6138.08 6270.78 152.20 o -11 6 0 7775.73 7478.75 88.43 o -10 6 0 5623.96 5544.39 74.38 o -9 6 0 1497.04 1530.43 47.03 o -8 6 0 4451.75 4292.79 144.15 o -7 6 0 36.56 54.49 29.44 o -6 6 0 9595.42 9568.77 53.18 o -5 6 0 596.11 736.37 19.21 o -4 6 0 12177.01 11751.96 145.15 o -3 6 0 40633.96 40077.64 117.98 o -2 6 0 100.99 196.40 17.40 o -1 6 0 19452.65 20842.11 93.68 o 0 6 0 26594.55 29490.48 287.50 o 1 6 0 7048.96 7090.96 33.18 o 2 6 0 8226.20 7877.82 156.68 o 3 6 0 527.12 553.62 12.71 o 4 6 0 16477.53 16110.90 330.99 o 5 6 0 860.39 905.83 17.34 o 6 6 0 2130.32 2182.29 28.43 o 7 6 0 29540.41 29378.28 437.27 o 8 6 0 372.42 343.10 17.05 o 9 6 0 4745.62 4771.38 110.71 o 10 6 0 14007.79 13871.34 171.90 o 11 6 0 21.99 44.69 83.67 o 12 6 0 614.53 639.99 93.38 o -10 7 0 366.13 401.68 42.92 o -9 7 0 12363.67 12346.08 107.92 o -8 7 0 4624.79 4383.91 69.03 o -7 7 0 1440.11 1347.11 41.76 o -6 7 0 12840.54 12065.46 185.37 o -5 7 0 241.57 328.37 37.85 o -4 7 0 12266.20 11828.94 322.57 o -3 7 0 977.06 859.51 21.89 o -2 7 0 9428.55 9455.70 78.17 o -1 7 0 15711.92 17348.58 128.27 o 0 7 0 80.71 154.26 14.00 o 1 7 0 35780.41 38723.02 108.11 o 2 7 0 20943.22 19861.78 76.42 o 3 7 0 1784.93 1695.21 29.41 o 4 7 0 17774.45 17408.36 368.55 o 5 7 0 2246.82 2232.45 53.01 o 6 7 0 7367.24 7326.68 133.29 o 7 7 0 4401.60 4662.64 80.19 o 8 7 0 3304.02 3206.59 44.67 o 9 7 0 18640.38 18306.04 178.21 o 10 7 0 556.85 460.89 76.51 o 11 7 0 8632.10 8802.15 151.62 o -10 8 0 7477.89 7596.88 97.72 o -9 8 0 2089.10 2131.68 61.67 o -8 8 0 41.27 43.22 38.85 o -7 8 0 19400.04 19293.53 136.22 o -6 8 0 2705.04 2542.19 47.28 o -5 8 0 29.27 29.34 23.56 o -4 8 0 17809.02 17444.11 302.08 o -3 8 0 6.53 45.86 19.87 o -2 8 0 351.36 383.84 24.23 o -1 8 0 4358.13 5033.87 58.11 o 0 8 0 22728.63 25024.80 468.54 o 1 8 0 13143.64 13538.78 190.42 o 2 8 0 359.56 414.75 17.80 o 3 8 0 40290.32 39787.06 310.57 o 4 8 0 15891.73 15797.19 101.91 o 5 8 0 51.52 90.45 14.35 o 6 8 0 26000.99 25294.13 112.22 o 7 8 0 818.84 881.40 38.76 o 8 8 0 3834.43 3841.05 92.41 o 9 8 0 7516.45 7752.07 125.89 o 10 8 0 1032.65 1101.52 85.37 o 11 8 0 6149.28 5980.89 131.46 o -9 9 0 1248.30 1343.20 62.78 o -8 9 0 7190.77 7694.48 104.12 o -7 9 0 1391.47 1277.17 56.31 o -6 9 0 1565.35 1503.35 57.34 o -5 9 0 23966.71 22960.92 162.31 o -4 9 0 2993.91 2879.84 72.86 o -3 9 0 954.69 1121.28 199.12 o -2 9 0 24965.63 25411.04 2252.66 o -1 9 0 14.74 40.87 26.60 o 0 9 0 259.69 342.73 31.09 o 1 9 0 15649.80 16303.73 228.16 o 2 9 0 17289.74 17681.10 139.16 o 3 9 0 2644.10 2634.09 32.93 o 4 9 0 1907.30 1796.99 35.35 o 5 9 0 38075.45 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84.77 o 3 11 0 37.54 108.78 63.70 o 4 11 0 5050.04 5263.21 404.20 o 5 11 0 8853.94 8837.77 490.69 o 6 11 0 264.88 226.97 33.37 o 7 11 0 264.63 258.15 54.45 o 8 11 0 533.63 479.24 44.20 o -5 12 0 15.15 0.00 65.43 o -4 12 0 16538.85 15175.23 165.61 o -3 12 0 2929.08 3055.88 90.65 o -2 12 0 635.52 708.29 67.67 o -1 12 0 8942.47 9808.98 542.25 o 0 12 0 2580.76 2890.89 83.51 o 1 12 0 7098.49 7359.11 107.93 o 2 12 0 1342.59 1388.92 285.82 o 3 12 0 5895.43 7071.19 114.51 o 4 12 0 9538.34 10960.30 133.63 o 5 12 0 216.62 247.87 73.65 o 6 12 0 13272.69 13350.57 727.96 o 7 12 0 9148.18 8847.18 86.21 o -4 13 0 2589.57 2618.28 93.58 o -3 13 0 51.97 194.15 65.49 o -2 13 0 20286.34 23329.02 199.54 o -1 13 0 3148.14 3735.37 96.92 o 0 13 0 615.45 842.75 70.45 o 1 13 0 13940.75 15584.38 315.96 o 2 13 0 47.88 89.84 72.59 o 3 13 0 889.90 1043.36 361.86 o 4 13 0 2906.77 3372.32 98.44 o 5 13 0 6002.46 6619.15 122.70 o 1 14 0 516.51 735.03 52.80 o -5 -13 1 3012.97 3451.34 105.03 o -4 -13 1 15404.69 18101.71 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