#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103679.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_2103679_Fobs loop_ _publ_author_name 'Yasui, Masanori' 'Ishikawa, Yoshimitsu' 'Akiyama, Naoya' 'Ishida, Takayuki' 'Nogami, Takashi' 'Iwasaki, Fujiko' _publ_section_title ; Dipyrimidine--copper(II) dinitrate complexes showing magnetic interactions ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 288 _journal_page_last 295 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file oa00342sup4.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title 'Cu(II)(pm)2(H2O)2(NO3)2 (2)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 182.35 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 19142.46 20628.22 140.96 o 4 0 0 5009.65 5350.81 28.79 o 6 0 0 55.91 55.22 2.41 o 8 0 0 12399.29 13134.59 69.10 o 10 0 0 1887.17 1830.10 19.86 o 12 0 0 2309.62 2272.09 25.18 o 14 0 0 436.10 431.55 11.58 o 1 1 0 8.75 3.88 0.24 o 3 1 0 14986.54 15856.10 69.70 o 5 1 0 1445.66 1423.81 12.38 o 7 1 0 916.62 892.93 10.95 o 9 1 0 1114.76 1025.97 13.58 o 11 1 0 851.73 799.40 13.38 o 13 1 0 37.69 37.08 3.29 o 0 2 0 20200.45 16428.75 122.05 o 2 2 0 14580.22 14797.73 64.82 o 4 2 0 5098.21 4874.89 27.60 o 6 2 0 3219.29 3043.25 21.95 o 8 2 0 4585.77 4695.47 32.51 o 10 2 0 3658.33 3610.26 30.21 o 12 2 0 1328.61 1356.58 19.02 o 14 2 0 568.28 540.00 13.17 o 1 3 0 2537.26 2208.99 13.96 o 3 3 0 7599.07 7533.43 38.35 o 5 3 0 1968.75 2111.85 16.65 o 7 3 0 440.34 429.75 7.64 o 9 3 0 437.22 442.40 8.83 o 11 3 0 31.09 32.54 2.90 o 13 3 0 135.69 127.30 6.15 o 0 4 0 89.43 72.75 2.18 o 2 4 0 737.16 570.97 6.79 o 4 4 0 14675.39 15422.54 73.31 o 6 4 0 8743.08 8818.51 49.11 o 8 4 0 5396.70 5448.56 37.16 o 10 4 0 1154.75 1092.10 15.58 o 12 4 0 1299.72 1298.41 19.11 o 14 4 0 813.89 823.74 16.64 o 1 5 0 5661.49 5463.90 30.94 o 3 5 0 2651.59 2641.31 19.21 o 5 5 0 15.90 21.47 1.74 o 7 5 0 765.14 774.22 11.19 o 9 5 0 154.92 128.93 5.08 o 11 5 0 4.30 1.25 0.93 o 13 5 0 9.44 16.42 1.45 o 0 6 0 3840.87 3059.49 21.56 o 2 6 0 6213.85 5949.18 35.01 o 4 6 0 3627.75 3511.69 25.22 o 6 6 0 3619.73 3752.14 28.13 o 8 6 0 3861.51 4023.55 31.84 o 10 6 0 2544.40 2425.99 25.61 o 12 6 0 229.07 249.31 8.49 o 1 7 0 166.10 139.21 4.10 o 3 7 0 1182.28 1344.43 14.14 o 5 7 0 1286.26 1241.60 14.47 o 7 7 0 299.45 325.45 7.72 o 9 7 0 291.47 275.58 7.83 o 11 7 0 32.44 35.70 3.28 o 0 8 0 11118.24 10392.81 57.39 o 2 8 0 7185.39 7057.01 43.08 o 4 8 0 1857.08 1841.18 18.52 o 6 8 0 1530.93 1483.53 17.45 o 8 8 0 1449.90 1531.49 19.15 o 10 8 0 1269.89 1247.25 18.74 o 12 8 0 551.07 547.09 13.38 o 1 9 0 4.98 8.40 0.83 o 3 9 0 9.13 9.28 0.90 o 5 9 0 93.81 107.27 4.56 o 7 9 0 567.25 550.95 11.11 o 9 9 0 150.02 150.78 6.27 o 11 9 0 74.77 81.41 5.30 o 0 10 0 7834.24 7656.75 49.13 o 2 10 0 3159.77 3331.88 28.32 o 4 10 0 175.91 172.72 5.92 o 6 10 0 2278.06 2280.08 24.48 o 8 10 0 1487.77 1509.48 20.70 o 10 10 0 693.85 682.41 14.67 o 1 11 0 241.78 219.73 6.78 o 3 11 0 0.58 0.24 1.42 o 5 11 0 620.99 654.32 12.64 o 7 11 0 92.84 92.63 5.16 o 9 11 0 107.44 127.96 6.41 o 0 12 0 1299.40 1358.79 18.56 o 2 12 0 1609.85 1658.40 20.91 o 4 12 0 306.21 328.71 9.14 o 6 12 0 1154.58 1195.59 18.83 o 8 12 0 1134.39 1076.20 18.91 o 1 13 0 23.04 26.13 2.05 o 3 13 0 3.57 3.05 0.67 o 5 13 0 12.47 15.57 1.46 o 7 13 0 56.41 61.17 4.72 o 0 14 0 511.24 529.73 12.60 o 2 14 0 594.38 629.10 13.93 o 4 14 0 883.92 928.21 17.49 o -15 1 1 967.85 897.44 17.49 o -13 1 1 1936.06 1848.53 23.29 o -11 1 1 583.26 583.21 11.12 o -9 1 1 2970.17 2939.09 24.68 o -7 1 1 10289.90 10390.41 55.42 o -5 1 1 22852.38 23285.82 104.08 o -3 1 1 13891.55 14094.96 63.48 o -1 1 1 12698.44 11492.70 52.56 o 1 1 1 376.13 309.53 3.65 o 3 1 1 8437.20 8147.88 40.31 o 5 1 1 9893.01 10039.82 51.53 o 7 1 1 3108.90 3052.22 23.81 o 9 1 1 379.27 365.33 8.19 o 11 1 1 2528.13 2543.00 26.52 o 13 1 1 1772.12 1682.71 23.44 o -14 2 1 0.55 2.20 1.47 o -12 2 1 230.22 224.09 7.36 o -10 2 1 1.10 2.97 0.52 o -8 2 1 281.53 257.34 6.06 o -6 2 1 1357.37 1532.40 13.96 o -4 2 1 3277.29 3447.05 21.21 o -2 2 1 10453.09 9219.29 43.99 o 0 2 1 956.56 903.05 46.36 o 2 2 1 61.06 63.03 1.91 o 4 2 1 4170.60 4437.16 26.47 o 6 2 1 1.81 1.24 0.31 o 8 2 1 1408.25 1322.02 15.44 o 10 2 1 11.46 11.69 1.05 o 12 2 1 9.87 15.70 1.33 o -13 3 1 1743.56 1682.30 22.37 o -11 3 1 2778.90 2755.81 26.80 o -9 3 1 2565.52 2675.76 23.74 o -7 3 1 339.42 277.80 6.01 o -5 3 1 11345.32 11512.32 57.80 o -3 3 1 11311.12 10912.16 52.81 o -1 3 1 7404.03 5287.40 29.05 o 1 3 1 2368.12 2245.04 14.56 o 3 3 1 17019.41 17652.94 80.31 o 5 3 1 7368.74 7102.32 40.40 o 7 3 1 7257.14 7510.59 45.32 o 9 3 1 2358.93 2404.72 23.46 o 11 3 1 987.87 1003.39 16.10 o 13 3 1 250.48 230.93 8.33 o -14 4 1 67.18 65.89 4.69 o -12 4 1 117.23 102.57 5.24 o -10 4 1 2.04 3.19 0.60 o -8 4 1 20.12 59.98 3.12 o -6 4 1 671.79 723.00 9.68 o -4 4 1 784.08 763.73 8.95 o -2 4 1 2.00 3.56 0.35 o 0 4 1 7.82 5.15 1.03 o 2 4 1 2434.88 2548.96 17.50 o 4 4 1 552.05 519.03 7.56 o 6 4 1 99.26 95.34 3.68 o 8 4 1 34.37 30.15 2.44 o 10 4 1 347.74 337.58 8.77 o 12 4 1 14.49 14.40 1.39 o -13 5 1 1732.68 1634.38 22.74 o -11 5 1 2462.30 2430.03 25.76 o -9 5 1 617.19 652.22 11.18 o -7 5 1 1397.82 1351.93 15.07 o -5 5 1 7620.23 7861.48 44.59 o -3 5 1 9941.45 9314.31 49.25 o -1 5 1 771.32 509.20 7.11 o 1 5 1 4689.60 3958.63 24.70 o 3 5 1 14707.22 15418.97 74.33 o 5 5 1 11174.33 11578.88 61.45 o 7 5 1 2361.13 2412.78 22.26 o 9 5 1 1435.17 1437.23 18.32 o 11 5 1 1076.63 1090.65 17.39 o -12 6 1 7.08 9.35 0.90 o -10 6 1 131.66 125.44 5.30 o -8 6 1 45.47 78.89 3.79 o -6 6 1 17.91 12.94 1.13 o -4 6 1 167.72 174.17 4.63 o -2 6 1 145.63 146.90 4.06 o 0 6 1 523.44 474.07 44.24 o 2 6 1 334.50 310.12 5.89 o 4 6 1 87.47 92.46 3.48 o 6 6 1 9.31 53.27 2.95 o 8 6 1 141.19 136.57 5.24 o 10 6 1 278.99 265.01 8.16 o 12 6 1 6.39 5.48 0.82 o -13 7 1 749.56 745.74 15.70 o -11 7 1 2568.20 2475.49 27.53 o -9 7 1 1676.69 1754.26 20.58 o -7 7 1 1223.48 1206.29 15.33 o -5 7 1 9144.98 9377.03 54.11 o -3 7 1 7107.21 6607.07 40.55 o -1 7 1 1220.47 827.84 10.80 o 1 7 1 4461.14 4290.79 28.72 o 3 7 1 9676.44 9932.43 54.96 o 5 7 1 1048.81 1074.98 13.74 o 7 7 1 437.39 468.27 9.68 o 9 7 1 1914.03 1872.04 22.47 o 11 7 1 1817.90 1823.55 24.27 o -12 8 1 38.89 40.20 3.85 o -10 8 1 24.76 20.61 1.82 o -8 8 1 242.98 243.74 7.25 o -6 8 1 1264.48 1308.87 16.18 o -4 8 1 241.06 274.18 6.64 o -2 8 1 543.85 575.49 9.43 o 0 8 1 4.00 3.08 0.57 o 2 8 1 456.46 439.05 8.10 o 4 8 1 625.11 628.21 10.41 o 6 8 1 361.84 379.83 8.69 o 8 8 1 23.24 20.77 1.69 o 10 8 1 68.16 58.22 4.13 o -11 9 1 928.65 887.72 16.82 o -9 9 1 1996.86 1981.36 23.79 o -7 9 1 4689.41 4892.15 38.43 o -5 9 1 411.90 448.82 9.32 o -3 9 1 3876.85 3889.42 30.58 o -1 9 1 6856.79 6206.19 41.62 o 1 9 1 4386.91 4404.89 32.15 o 3 9 1 97.41 113.43 4.53 o 5 9 1 2374.99 2436.78 24.19 o 7 9 1 866.45 896.07 14.79 o 9 9 1 891.49 880.92 16.07 o -10 10 1 151.53 141.04 6.55 o -8 10 1 335.89 344.12 9.43 o -6 10 1 190.49 196.17 6.64 o -4 10 1 48.98 45.69 3.21 o -2 10 1 741.13 759.75 12.43 o 0 10 1 96.86 109.97 6.04 o 2 10 1 1448.56 1377.16 17.07 o 4 10 1 732.50 777.08 13.04 o 6 10 1 486.08 478.57 10.82 o 8 10 1 419.50 437.05 11.14 o 10 10 1 0.46 -1.22 1.84 o -9 11 1 422.60 403.94 11.24 o -7 11 1 1176.23 1216.20 18.57 o -5 11 1 2246.27 2363.22 25.59 o -3 11 1 2143.92 2194.22 23.77 o -1 11 1 1001.08 994.21 15.09 o 1 11 1 861.16 876.44 13.89 o 3 11 1 2299.85 2359.45 24.87 o 5 11 1 3076.06 3092.03 30.49 o 7 11 1 1265.18 1252.35 19.40 o 9 11 1 339.08 332.62 10.53 o -8 12 1 9.10 10.21 1.00 o -6 12 1 82.28 90.68 5.13 o -4 12 1 20.06 20.84 1.82 o -2 12 1 25.45 32.62 2.96 o 0 12 1 48.56 38.94 2.44 o 2 12 1 305.80 332.38 8.96 o 4 12 1 98.75 93.07 5.10 o 6 12 1 11.22 11.06 1.10 o -7 13 1 859.49 953.99 17.85 o -5 13 1 1296.63 1281.72 20.14 o -3 13 1 2072.69 2132.67 25.87 o -1 13 1 109.01 149.07 6.41 o 1 13 1 658.35 700.24 13.83 o 3 13 1 1217.78 1198.54 18.92 o 5 13 1 3057.56 3147.95 33.74 o -4 14 1 104.22 119.63 6.34 o -2 14 1 12.45 16.85 1.54 o 0 14 1 21.27 25.40 1.51 o 2 14 1 314.87 341.90 10.31 o 4 14 1 23.81 24.57 2.28 o -14 0 2 704.50 663.29 14.03 o -12 0 2 134.92 122.95 5.36 o -10 0 2 16370.47 16302.75 87.56 o -8 0 2 23292.43 23461.15 112.69 o -6 0 2 270.20 209.88 4.81 o -4 0 2 18576.11 20630.97 94.72 o -2 0 2 33250.38 40890.23 307.88 o 0 0 2 23429.36 24732.85 754.28 o 2 0 2 7898.67 7455.66 38.86 o 4 0 2 1021.45 895.36 10.09 o 6 0 2 5346.96 5332.89 34.62 o 8 0 2 1061.17 962.51 13.57 o 10 0 2 4882.81 4889.40 39.37 o 12 0 2 2065.53 2043.22 25.96 o -15 1 2 18.13 17.50 1.62 o -13 1 2 1046.95 953.07 16.20 o -11 1 2 7.53 9.91 0.96 o -9 1 2 297.20 309.65 7.09 o -7 1 2 1837.48 1845.10 16.75 o -5 1 2 823.55 824.88 9.37 o -3 1 2 1140.19 1346.04 11.62 o -1 1 2 11243.87 13225.23 64.37 o 1 1 2 0.39 -0.11 0.45 o 3 1 2 896.98 804.11 8.93 o 5 1 2 33.87 46.93 2.41 o 7 1 2 1677.95 1536.52 16.65 o 9 1 2 183.41 184.16 6.15 o 11 1 2 22.48 24.48 1.98 o -14 2 2 688.52 699.16 14.52 o -12 2 2 1461.04 1430.87 19.18 o -10 2 2 3626.14 3646.48 30.00 o -8 2 2 7551.22 7527.89 45.48 o -6 2 2 7721.13 7818.33 43.77 o -4 2 2 1825.01 1767.28 14.39 o -2 2 2 2475.95 2313.09 16.98 o 0 2 2 19035.19 19613.02 218.32 o 2 2 2 17642.80 17962.00 81.82 o 4 2 2 3272.28 2976.54 21.51 o 6 2 2 1582.63 1585.76 16.13 o 8 2 2 2922.55 2914.66 26.04 o 10 2 2 2100.98 2161.33 24.24 o 12 2 2 961.70 946.59 17.27 o -15 3 2 0.13 1.00 1.26 o -13 3 2 258.76 235.04 8.03 o -11 3 2 197.98 184.14 6.37 o -9 3 2 104.78 107.43 4.31 o -7 3 2 1520.16 1547.77 15.54 o -5 3 2 3094.24 3203.22 22.53 o -3 3 2 0.51 0.42 0.29 o -1 3 2 4362.57 3827.98 25.69 o 1 3 2 1372.46 1457.09 12.11 o 3 3 2 778.51 765.13 9.12 o 5 3 2 149.67 157.09 4.52 o 7 3 2 239.78 233.08 6.27 o 9 3 2 235.72 241.68 7.23 o 11 3 2 0.16 1.79 1.33 o -14 4 2 1865.54 1897.86 25.17 o -12 4 2 852.67 859.72 14.91 o -10 4 2 627.47 674.29 11.76 o -8 4 2 689.43 647.23 10.38 o -6 4 2 9691.10 10001.96 54.70 o -4 4 2 12874.11 11637.22 60.12 o -2 4 2 19574.47 15503.32 76.94 o 0 4 2 9613.65 8595.70 973.68 o 2 4 2 8143.37 8307.86 44.21 o 4 4 2 2022.49 1837.44 16.67 o 6 4 2 4340.82 4281.75 31.29 o 8 4 2 2063.62 2180.56 22.57 o 10 4 2 1015.84 1019.07 16.46 o 12 4 2 160.56 150.62 6.91 o -13 5 2 9.86 7.37 0.89 o -11 5 2 432.55 418.07 9.92 o -9 5 2 204.53 224.30 6.52 o -7 5 2 901.35 899.00 12.17 o -5 5 2 571.69 579.28 8.82 o -3 5 2 2401.87 2400.39 19.25 o -1 5 2 187.02 177.88 4.61 o 1 5 2 137.63 136.25 3.72 o 3 5 2 2.92 3.85 0.40 o 5 5 2 1191.05 1184.39 14.03 o 7 5 2 0.19 2.13 0.52 o 9 5 2 23.89 15.99 1.54 o 11 5 2 109.73 114.38 5.83 o -14 6 2 574.19 607.31 14.24 o -12 6 2 1886.23 1861.46 23.65 o -10 6 2 1454.29 1463.53 18.88 o -8 6 2 1603.45 1637.07 18.45 o -6 6 2 3336.62 3396.17 26.75 o -4 6 2 7541.44 6978.11 42.44 o -2 6 2 7302.12 5524.06 35.88 o 0 6 2 9442.20 7825.12 1434.48 o 2 6 2 1944.01 1835.46 16.74 o 4 6 2 735.93 741.94 10.78 o 6 6 2 3818.57 4085.92 31.91 o 8 6 2 5792.02 5861.20 43.83 o 10 6 2 521.76 530.70 12.37 o -13 7 2 90.78 88.29 5.34 o -11 7 2 126.19 127.60 5.79 o -9 7 2 13.44 12.70 1.13 o -7 7 2 278.32 320.34 7.70 o -5 7 2 3085.86 3130.26 25.78 o -3 7 2 224.70 251.19 6.10 o -1 7 2 3506.40 2705.76 23.20 o 1 7 2 1760.01 1757.29 16.74 o 3 7 2 1223.71 1182.26 14.12 o 5 7 2 108.31 114.54 4.57 o 7 7 2 445.37 456.83 9.99 o 9 7 2 261.40 263.05 8.60 o 11 7 2 11.98 17.38 1.63 o -12 8 2 812.20 794.20 15.84 o -10 8 2 1909.54 1967.97 23.89 o -8 8 2 4666.42 4811.57 38.12 o -6 8 2 3098.59 3119.98 27.46 o -4 8 2 854.87 788.59 11.99 o -2 8 2 646.10 619.16 10.31 o 0 8 2 3577.44 3175.12 398.07 o 2 8 2 3645.49 3744.76 28.76 o 4 8 2 2164.29 2175.75 21.74 o 6 8 2 1310.08 1347.12 17.80 o 8 8 2 1887.37 1884.03 23.37 o 10 8 2 1361.24 1364.08 21.36 o -11 9 2 6.88 8.83 0.90 o -9 9 2 69.48 76.28 4.57 o -7 9 2 17.72 19.69 1.61 o -5 9 2 72.13 79.42 4.04 o -3 9 2 165.66 159.26 5.50 o -1 9 2 751.69 707.54 11.80 o 1 9 2 5.23 9.05 0.88 o 3 9 2 1716.02 1728.86 19.37 o 5 9 2 17.51 19.59 1.61 o 7 9 2 221.61 217.32 7.46 o 9 9 2 35.66 32.65 2.31 o -10 10 2 1331.86 1310.95 20.53 o -8 10 2 4950.02 5022.62 42.08 o -6 10 2 703.06 757.88 13.53 o -4 10 2 261.98 281.56 7.80 o -2 10 2 1812.23 1642.02 19.72 o 0 10 2 4003.22 3794.59 242.76 o 2 10 2 1677.89 1787.32 20.26 o 4 10 2 2594.17 2741.65 27.23 o 6 10 2 628.37 678.30 13.46 o 8 10 2 309.33 279.53 9.19 o -9 11 2 0.42 0.45 1.11 o -7 11 2 73.61 73.11 4.48 o -5 11 2 262.20 290.05 8.56 o -3 11 2 982.09 945.01 15.41 o -1 11 2 223.77 211.83 7.09 o 1 11 2 688.48 742.46 13.03 o 3 11 2 11.20 14.40 1.24 o 5 11 2 98.88 121.52 5.91 o 7 11 2 50.38 67.14 4.62 o -8 12 2 911.11 905.58 17.11 o -6 12 2 301.84 305.60 9.38 o -4 12 2 1516.86 1568.02 21.48 o -2 12 2 2189.29 2232.50 25.92 o 0 12 2 3900.85 3815.48 68.77 o 2 12 2 859.06 853.30 15.16 o 4 12 2 621.61 678.75 13.99 o 6 12 2 434.63 429.01 11.72 o -7 13 2 8.34 9.56 1.00 o -5 13 2 1.97 5.87 0.88 o -3 13 2 71.37 78.56 4.92 o -1 13 2 14.18 11.93 1.16 o 1 13 2 0.01 1.09 1.16 o 3 13 2 73.16 74.97 4.85 o 5 13 2 0.99 1.78 0.67 o -4 14 2 1045.57 1084.75 19.51 o -2 14 2 1114.77 1212.15 20.41 o 0 14 2 748.07 773.08 11.29 o 2 14 2 491.82 480.48 12.53 o -15 1 3 1999.00 1793.23 25.42 o -13 1 3 988.02 913.95 15.93 o -11 1 3 1836.45 1815.15 21.00 o -9 1 3 1876.47 1817.83 19.12 o -7 1 3 3428.46 3516.05 26.67 o -5 1 3 6444.66 6719.90 40.50 o -3 1 3 14193.25 17072.29 84.59 o -1 1 3 729.91 721.20 9.46 o 1 1 3 4314.96 4489.78 28.06 o 3 1 3 15706.49 16496.48 80.59 o 5 1 3 9969.86 10308.73 57.66 o 7 1 3 672.55 672.25 11.49 o 9 1 3 1220.18 1262.19 17.97 o 11 1 3 1238.47 1283.52 20.24 o -14 2 3 1.36 1.20 1.17 o -12 2 3 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