#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:29:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181171 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/50/2225021.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_2225021_Fobs loop_ _publ_author_name 'Dudko, Anatolij' 'Bon, Vladimir' 'Kozachkova, Alexandra' 'Tsaryk, Natalia' 'Pekhnyo, Vasily' _publ_section_title ; {[1-(2-Aminoethylamino)-1-methylethyl]phosphonato-\k^3^N,N',O}chloridopalladium(II) monohydrate ; _journal_coeditor_code IM2173 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m182 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.968 _cell_angle_beta 98.403 _cell_angle_gamma 95.894 _cell_length_a 7.2158 _cell_length_b 7.8981 _cell_length_c 10.3179 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file im2173Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 231 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.32 _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 1 0 0 724.62 808.20 35.21 o 2 0 0 21702.27 25064.52 482.58 o 3 0 0 5967.24 6653.97 79.39 o 4 0 0 7547.87 8163.69 107.57 o 5 0 0 1095.05 1136.04 34.59 o 6 0 0 904.06 893.09 34.56 o 7 0 0 435.06 562.90 46.55 o 8 0 0 182.75 235.76 67.06 o -8 1 0 1.53 -19.65 19.65 o -7 1 0 480.34 516.77 38.64 o -6 1 0 267.51 263.78 23.05 o -5 1 0 1476.56 1512.17 38.97 o -4 1 0 111.99 75.86 11.91 o -3 1 0 1708.97 1837.35 38.79 o -2 1 0 4819.65 5189.54 177.98 o -1 1 0 7105.67 7815.87 172.30 o 0 1 0 17702.01 19936.51 391.30 o 1 1 0 26.29 10.94 6.24 o 2 1 0 12032.91 13004.15 142.71 o 3 1 0 1360.92 1317.57 27.95 o 4 1 0 6595.46 6861.59 90.03 o 5 1 0 1032.13 962.53 54.39 o 6 1 0 1217.66 1364.29 61.27 o 7 1 0 1135.14 1085.63 83.57 o 8 1 0 539.46 482.41 57.34 o -8 2 0 31.27 32.77 25.78 o -7 2 0 1856.82 1898.68 72.93 o -6 2 0 182.08 163.45 26.40 o -5 2 0 2178.83 2241.25 48.26 o -4 2 0 66.42 76.31 11.77 o -3 2 0 2336.85 2290.58 106.83 o -2 2 0 4203.19 4309.92 51.49 o -1 2 0 3568.63 3575.46 44.83 o 0 2 0 2781.60 2844.56 40.97 o 1 2 0 2851.12 2997.93 55.63 o 2 2 0 3937.91 3805.79 80.59 o 3 2 0 401.41 361.78 14.97 o 4 2 0 625.45 618.44 21.80 o 5 2 0 2092.54 2139.84 61.98 o 6 2 0 410.04 427.15 71.19 o 7 2 0 693.33 749.20 67.92 o 8 2 0 138.58 198.14 35.43 o -8 3 0 275.66 312.38 51.13 o -7 3 0 2410.67 2369.71 101.12 o -6 3 0 378.29 282.33 41.11 o -5 3 0 1869.43 1884.30 67.01 o -4 3 0 1096.10 1143.34 42.07 o -3 3 0 8280.97 8375.68 106.48 o -2 3 0 2235.90 2148.32 51.66 o -1 3 0 6290.62 6363.66 67.18 o 0 3 0 8706.42 9003.53 78.97 o 1 3 0 777.19 742.61 17.64 o 2 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4421.96 4292.93 106.06 o 5 5 0 91.92 94.65 26.28 o 6 5 0 1396.85 1569.57 89.28 o 7 5 0 70.87 91.36 46.82 o -7 6 0 1066.42 855.85 135.46 o -6 6 0 54.17 77.94 34.55 o -5 6 0 532.17 505.26 47.44 o -4 6 0 273.86 278.08 34.04 o -3 6 0 997.71 1097.01 52.73 o -2 6 0 37.04 37.92 11.27 o -1 6 0 1699.06 1782.55 55.53 o 0 6 0 2.25 2.24 14.71 o 1 6 0 974.48 963.90 48.00 o 2 6 0 1331.03 1374.25 58.59 o 3 6 0 584.34 551.20 44.34 o 4 6 0 1605.72 1474.01 83.69 o 5 6 0 171.06 197.65 35.16 o 6 6 0 1162.11 1115.67 191.39 o -6 7 0 15.41 45.73 24.84 o -5 7 0 937.27 1081.18 58.54 o -4 7 0 6.17 -14.90 23.36 o -3 7 0 2362.62 2460.92 67.36 o -2 7 0 10.09 -2.00 16.38 o -1 7 0 1801.53 2040.16 150.38 o 0 7 0 92.69 94.79 31.80 o 1 7 0 2398.43 2400.21 76.40 o 2 7 0 316.73 275.24 35.39 o 3 7 0 829.43 865.72 61.24 o 4 7 0 936.49 897.26 87.33 o 5 7 0 36.32 20.73 28.32 o -5 8 0 780.52 758.22 52.68 o -4 8 0 5.71 -2.33 19.33 o -3 8 0 1737.08 1684.35 133.87 o -2 8 0 64.13 51.33 51.85 o -1 8 0 2660.26 2708.64 162.76 o 0 8 0 262.72 276.77 72.74 o 1 8 0 3646.49 3509.60 126.85 o 2 8 0 714.50 738.98 70.43 o 3 8 0 1670.24 1649.73 75.80 o 4 8 0 1337.28 1274.17 91.70 o -4 9 0 180.48 119.94 67.06 o -3 9 0 415.62 513.04 99.31 o -2 9 0 8.66 12.90 53.91 o -1 9 0 936.40 1148.61 133.36 o 0 9 0 0.57 4.90 47.72 o 1 9 0 1265.55 1530.36 134.90 o 2 9 0 463.80 447.79 93.12 o -2 -9 1 1705.57 1761.57 98.98 o -1 -9 1 335.38 335.32 75.32 o 0 -9 1 1476.94 1808.42 143.42 o 1 -9 1 1514.84 1637.93 138.51 o 2 -9 1 345.26 338.42 76.35 o 3 -9 1 1107.10 992.30 118.65 o 4 -9 1 7.85 8.00 54.94 o -4 -8 1 339.94 289.75 55.65 o -3 -8 1 55.91 18.96 24.02 o -2 -8 1 922.94 910.23 82.45 o -1 -8 1 350.53 276.17 46.33 o 0 -8 1 2026.51 2016.02 95.24 o 1 -8 1 1794.42 2041.70 98.02 o 2 -8 1 1061.38 1202.30 76.20 o 3 -8 1 2117.01 2306.14 101.13 o 4 -8 1 195.59 183.66 29.22 o 5 -8 1 1331.91 1491.54 151.11 o -5 -7 1 17.63 -10.44 25.62 o -4 -7 1 267.59 241.57 37.24 o -3 -7 1 8.49 -6.65 20.61 o -2 -7 1 369.82 360.04 37.81 o -1 -7 1 349.48 327.20 50.25 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494.00 460.16 41.15 o 6 -5 1 52.49 35.96 29.34 o 7 -5 1 131.56 114.92 54.04 o 8 -5 1 31.23 19.95 32.22 o -7 -4 1 95.42 64.45 43.46 o -6 -4 1 414.22 483.88 44.74 o -5 -4 1 4.81 -19.30 19.30 o -4 -4 1 248.06 271.64 36.78 o -3 -4 1 142.93 123.23 21.19 o -2 -4 1 1985.15 1847.35 44.42 o -1 -4 1 204.24 202.50 17.60 o 0 -4 1 4247.38 4008.54 52.24 o 1 -4 1 457.41 502.54 37.59 o 2 -4 1 3237.02 2966.49 44.07 o 3 -4 1 470.84 479.61 30.72 o 4 -4 1 1716.41 1684.81 56.88 o 5 -4 1 1199.85 1166.52 65.48 o 6 -4 1 265.43 211.34 37.95 o 7 -4 1 281.07 230.28 42.87 o 8 -4 1 8.78 19.24 31.55 o -8 -3 1 110.66 153.02 37.74 o -7 -3 1 474.42 373.15 106.92 o -6 -3 1 91.34 120.33 26.37 o -5 -3 1 8.97 -2.49 17.61 o -4 -3 1 23.43 20.28 14.72 o -3 -3 1 494.35 452.31 19.26 o -2 -3 1 2.27 -7.20 7.20 o -1 -3 1 216.66 234.96 17.65 o 0 -3 1 1677.71 1456.88 24.66 o 1 -3 1 73.67 86.65 11.86 o 2 -3 1 2110.39 2090.16 36.02 o 3 -3 1 1265.61 1249.30 27.42 o 4 -3 1 2505.46 2598.42 53.27 o 5 -3 1 3327.98 3295.21 82.34 o 6 -3 1 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