#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:30 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103755.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_2103755_Fobs loop_ _publ_author_name 'Yasui, Masanori' 'Ishikawa, Yoshimitsu' 'Ishida, Takayuki' 'Nogami, Takashi' 'Iwasaki, Fujiko' _publ_section_title ; Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 772 _journal_page_last 779 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 1196.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file oa00363bsup7.hkl _cod_data_source_block 3b #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.03 _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 21050.53 21558.80 129.21 o 4 0 0 20262.81 19563.03 175.66 o 6 0 0 4882.62 4914.20 110.15 o 8 0 0 25602.09 26768.40 301.53 o 10 0 0 643.11 542.82 52.42 o 12 0 0 8.61 7.56 21.91 o 14 0 0 202.04 201.57 28.70 o 1 1 0 213.45 106.48 9.37 o 2 1 0 240.26 242.54 17.64 o 3 1 0 492.58 449.15 26.73 o 4 1 0 2349.81 2431.38 64.20 o 5 1 0 1056.02 1154.10 49.52 o 6 1 0 1585.68 1873.18 70.33 o 7 1 0 945.38 753.59 51.49 o 8 1 0 402.39 476.70 44.37 o 9 1 0 579.53 593.76 53.08 o 10 1 0 107.90 83.75 19.01 o 11 1 0 143.43 119.52 20.27 o 12 1 0 107.34 152.16 21.91 o 13 1 0 16.61 23.28 19.39 o 14 1 0 3.40 37.08 28.92 o 15 1 0 152.15 115.68 24.48 o 0 2 0 5199.51 4391.05 57.79 o 1 2 0 239.93 255.08 18.24 o 2 2 0 36036.04 33908.52 191.49 o 3 2 0 9.51 8.87 14.52 o 4 2 0 2512.99 3086.98 74.77 o 5 2 0 779.98 822.60 44.81 o 6 2 0 15679.97 16819.87 208.20 o 7 2 0 808.08 833.07 52.47 o 8 2 0 2854.31 2625.83 99.20 o 9 2 0 101.58 117.33 17.69 o 10 2 0 1524.68 1545.13 87.97 o 11 2 0 587.39 638.12 44.26 o 12 2 0 369.89 435.84 42.72 o 13 2 0 1.72 38.23 31.66 o 14 2 0 469.77 624.32 51.05 o 15 2 0 24.92 25.31 26.84 o 1 3 0 4206.46 3561.93 66.55 o 2 3 0 4701.22 4445.61 79.64 o 3 3 0 324.84 337.19 27.06 o 4 3 0 33.64 3.72 14.57 o 5 3 0 44.45 34.67 10.57 o 6 3 0 1913.50 2049.28 76.79 o 7 3 0 120.57 134.14 15.78 o 8 3 0 87.61 87.47 15.50 o 9 3 0 202.68 205.35 21.58 o 10 3 0 0.20 -20.70 26.18 o 11 3 0 220.92 253.28 26.07 o 12 3 0 60.68 44.37 34.67 o 13 3 0 411.11 397.99 39.77 o 14 3 0 140.72 145.54 24.87 o 0 4 0 91.78 128.88 11.39 o 1 4 0 187.40 137.32 12.00 o 2 4 0 15087.98 13068.48 150.41 o 3 4 0 325.21 362.44 30.45 o 4 4 0 27721.24 26649.54 244.13 o 5 4 0 1630.52 1642.03 67.48 o 6 4 0 1036.56 816.14 53.13 o 7 4 0 1338.66 1423.59 72.41 o 8 4 0 1921.97 1972.48 90.38 o 9 4 0 982.10 985.72 67.81 o 10 4 0 1448.20 1175.02 79.92 o 11 4 0 47.53 85.56 17.58 o 12 4 0 1400.34 1574.00 101.11 o 13 4 0 0.63 41.79 16.71 o 14 4 0 376.62 414.64 35.33 o 1 5 0 965.68 963.26 46.17 o 2 5 0 11084.15 9968.08 144.66 o 3 5 0 431.89 345.02 31.50 o 4 5 0 1821.68 1892.40 70.77 o 5 5 0 181.50 165.47 16.05 o 6 5 0 6.33 15.61 20.92 o 7 5 0 72.96 35.38 13.91 o 8 5 0 798.08 787.22 64.63 o 9 5 0 2132.96 2097.48 101.55 o 10 5 0 213.38 256.95 27.28 o 11 5 0 222.31 203.10 24.48 o 12 5 0 64.15 42.83 32.86 o 13 5 0 18.56 -20.65 27.44 o 14 5 0 22.32 10.95 39.88 o 0 6 0 856.94 1125.01 53.13 o 1 6 0 429.20 466.30 36.59 o 2 6 0 760.90 556.56 40.86 o 3 6 0 19.01 29.63 10.24 o 4 6 0 3714.27 3470.24 101.88 o 5 6 0 1202.94 1235.33 66.06 o 6 6 0 666.13 558.70 50.50 o 7 6 0 237.96 265.93 21.96 o 8 6 0 799.19 767.61 60.91 o 9 6 0 25.52 28.48 26.84 o 10 6 0 3122.38 3405.99 140.61 o 11 6 0 0.84 6.74 36.53 o 12 6 0 783.46 821.12 81.12 o 13 6 0 13.86 -7.67 30.35 o 14 6 0 119.95 116.18 27.55 o 1 7 0 4881.84 4872.46 117.93 o 2 7 0 134.49 130.09 14.84 o 3 7 0 0.18 0.71 15.78 o 4 7 0 215.80 246.27 20.38 o 5 7 0 674.84 646.34 52.42 o 6 7 0 184.90 170.07 20.76 o 7 7 0 266.86 245.12 23.61 o 8 7 0 144.04 146.91 20.87 o 9 7 0 271.73 197.63 23.33 o 10 7 0 244.33 281.81 28.15 o 11 7 0 12.04 24.21 31.00 o 12 7 0 255.15 248.29 30.18 o 13 7 0 22.64 56.75 21.20 o 0 8 0 3715.12 3549.82 108.89 o 1 8 0 231.11 254.87 24.16 o 2 8 0 709.57 497.41 47.71 o 3 8 0 20.13 18.62 26.24 o 4 8 0 3223.96 2971.24 108.40 o 5 8 0 405.80 427.46 32.92 o 6 8 0 830.62 740.61 63.59 o 7 8 0 26.22 -2.52 27.93 o 8 8 0 1731.17 1466.75 93.17 o 9 8 0 568.30 569.71 44.37 o 10 8 0 956.25 891.35 82.82 o 11 8 0 75.73 -15.45 31.88 o 12 8 0 872.52 942.12 65.07 o 13 8 0 115.45 47.38 47.65 o 1 9 0 337.58 374.77 28.87 o 2 9 0 2098.31 1982.01 90.87 o 3 9 0 26.74 56.36 14.95 o 4 9 0 29.08 16.49 19.39 o 5 9 0 423.37 420.45 34.56 o 6 9 0 481.54 453.75 37.25 o 7 9 0 19.07 -16.16 25.14 o 8 9 0 32.73 8.16 31.99 o 9 9 0 134.29 130.53 23.44 o 10 9 0 293.81 247.03 31.17 o 11 9 0 34.00 48.15 35.44 o 12 9 0 43.07 45.19 36.04 o 0 10 0 129.51 75.04 18.40 o 1 10 0 645.27 573.71 55.65 o 2 10 0 2218.42 2098.41 100.18 o 3 10 0 31.05 29.85 27.66 o 4 10 0 87.29 73.62 19.17 o 5 10 0 538.91 542.49 41.90 o 6 10 0 2134.95 1983.27 109.17 o 7 10 0 455.96 526.71 43.44 o 8 10 0 756.90 907.39 82.44 o 9 10 0 2.33 20.70 26.73 o 10 10 0 940.82 1175.79 95.80 o 11 10 0 8.53 8.54 29.30 o 1 11 0 9.60 8.27 26.62 o 2 11 0 0.07 0.00 23.28 o 3 11 0 9.77 4.00 26.57 o 4 11 0 53.80 73.95 16.27 o 5 11 0 31.47 51.71 18.13 o 6 11 0 70.19 38.62 32.59 o 7 11 0 11.06 10.19 31.88 o 8 11 0 516.44 404.56 35.55 o 9 11 0 64.30 88.19 21.03 o 10 11 0 0.33 -15.56 30.62 o 0 12 0 3990.26 4078.12 154.90 o 1 12 0 327.55 370.49 36.64 o 2 12 0 38.77 33.25 22.68 o 3 12 0 6.83 22.07 16.05 o 4 12 0 710.62 646.61 50.67 o 5 12 0 4.34 27.00 22.35 o 6 12 0 275.06 267.90 30.73 o 7 12 0 1.18 11.34 33.47 o 8 12 0 1128.64 1348.05 105.82 o 9 12 0 14.25 -20.92 39.88 o 1 13 0 99.27 111.08 20.54 o 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-4.44 22.73 o -12 1 1 43.61 -13.31 29.30 o -11 1 1 898.18 901.53 73.18 o -10 1 1 199.66 215.43 20.92 o -9 1 1 2308.85 2369.32 98.65 o -8 1 1 43.32 31.82 11.61 o -7 1 1 60.22 83.91 12.49 o -6 1 1 58.32 47.16 10.57 o -5 1 1 48.94 11.89 15.17 o -4 1 1 1061.90 989.61 42.50 o -3 1 1 8514.71 8869.03 105.50 o -2 1 1 107.28 117.44 10.90 o -1 1 1 31.86 33.14 4.77 o 0 1 1 0.38 4.56 4.87 o 1 1 1 12.13 12.21 4.44 o 2 1 1 178.34 169.20 12.11 o 3 1 1 487.54 454.74 28.32 o 4 1 1 484.06 471.06 31.06 o 5 1 1 664.16 736.94 42.40 o 6 1 1 191.90 155.61 14.62 o 7 1 1 853.06 852.02 53.19 o 8 1 1 32.88 -3.45 18.95 o 9 1 1 449.60 553.55 53.24 o 10 1 1 18.97 -14.02 22.18 o 11 1 1 305.39 310.95 27.66 o 12 1 1 446.27 395.14 39.33 o 13 1 1 121.52 126.53 23.61 o 14 1 1 20.62 44.81 30.29 o 15 1 1 3.86 -26.78 35.77 o -15 2 1 179.45 191.49 30.29 o -14 2 1 0.19 -35.27 35.27 o -13 2 1 529.84 546.48 46.12 o -12 2 1 93.39 86.98 18.73 o -11 2 1 697.81 692.68 63.21 o -10 2 1 55.30 124.72 20.27 o -9 2 1 4786.89 4752.51 141.15 o -8 2 1 372.43 332.48 27.44 o -7 2 1 9512.36 9845.60 172.70 o -6 2 1 1617.29 1613.60 65.89 o -5 2 1 14646.81 14904.85 178.51 o -4 2 1 925.18 1029.71 43.98 o -3 2 1 10756.93 10315.24 121.44 o -2 2 1 61023.54 58073.22 255.52 o -1 2 1 21877.04 21809.72 143.24 o 0 2 1 39.20 43.10 4.72 o 1 2 1 24520.41 20681.25 137.65 o 2 2 1 33753.55 31840.19 191.87 o 3 2 1 7370.42 6817.94 100.84 o 4 2 1 6854.85 7191.45 114.92 o 5 2 1 1694.36 1768.56 64.03 o 6 2 1 88.88 136.72 13.86 o 7 2 1 2201.91 2037.01 82.11 o 8 2 1 59.94 28.04 22.73 o 9 2 1 1249.83 1187.02 73.95 o 10 2 1 70.42 75.37 16.43 o 11 2 1 1498.73 1485.48 93.99 o 12 2 1 60.61 15.99 30.89 o 13 2 1 507.79 499.54 46.07 o 14 2 1 25.10 34.07 36.75 o -15 3 1 10.22 -5.64 41.57 o -14 3 1 0.41 17.42 24.48 o -13 3 1 681.87 665.73 53.95 o -12 3 1 133.86 119.08 22.62 o -11 3 1 302.60 285.70 26.57 o -10 3 1 596.52 646.01 58.66 o -9 3 1 906.69 902.85 65.84 o -8 3 1 11.84 14.79 19.83 o -7 3 1 3810.64 3912.05 112.29 o -6 3 1 39.41 29.36 19.88 o -5 3 1 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20.65 o 6 5 1 914.28 840.13 57.08 o 7 5 1 608.84 615.28 52.04 o 8 5 1 195.67 229.83 23.06 o 9 5 1 70.94 100.51 18.62 o 10 5 1 233.60 220.58 24.59 o 11 5 1 735.75 764.27 51.05 o 12 5 1 0.50 20.60 26.29 o 13 5 1 2.20 -4.55 23.39 o 14 5 1 0.23 6.46 34.40 o -14 6 1 105.44 91.64 24.27 o -13 6 1 378.30 424.34 37.74 o -12 6 1 33.23 22.40 36.26 o -11 6 1 2572.03 2846.90 134.85 o -10 6 1 35.85 28.32 23.11 o -9 6 1 3826.02 3612.21 134.14 o -8 6 1 781.12 684.95 61.90 o -7 6 1 2756.74 2747.10 106.10 o -6 6 1 193.22 234.71 19.72 o -5 6 1 909.14 692.19 50.23 o -4 6 1 1563.02 1514.95 68.58 o -3 6 1 3981.14 3622.13 100.73 o -2 6 1 134.30 138.69 14.24 o -1 6 1 3309.85 2743.43 83.86 o 0 6 1 3351.74 3475.80 192.48 o 1 6 1 3150.71 2643.85 80.35 o 2 6 1 1192.47 1176.88 57.40 o 3 6 1 1462.50 1199.29 59.65 o 4 6 1 0.03 18.62 15.61 o 5 6 1 8640.46 8265.58 165.69 o 6 6 1 2.09 10.74 20.27 o 7 6 1 674.98 719.96 58.17 o 8 6 1 125.95 153.37 20.05 o 9 6 1 2991.71 3005.75 126.97 o 10 6 1 21.41 43.22 29.03 o 11 6 1 157.13 146.96 22.68 o 12 6 1 30.85 9.09 37.19 o 13 6 1 484.29 452.22 38.67 o -13 7 1 182.83 117.49 26.24 o -12 7 1 1.25 3.29 21.31 o -11 7 1 57.56 57.08 19.01 o -10 7 1 13.36 12.49 24.05 o -9 7 1 1362.85 1516.65 94.43 o -8 7 1 8.25 19.77 22.02 o -7 7 1 162.66 154.41 20.10 o -6 7 1 123.00 146.41 18.90 o -5 7 1 976.82 1021.71 64.20 o -4 7 1 1056.50 953.29 60.25 o -3 7 1 566.33 661.35 49.90 o -2 7 1 319.63 298.36 25.09 o -1 7 1 1050.80 1020.56 57.62 o 0 7 1 33.82 31.22 16.02 o 1 7 1 3148.66 3060.52 94.54 o 2 7 1 491.94 368.08 27.72 o 3 7 1 637.75 588.88 47.05 o 4 7 1 1802.14 1798.19 80.90 o 5 7 1 53.15 64.20 14.90 o 6 7 1 8.09 -9.15 22.84 o 7 7 1 1.35 -23.66 24.76 o 8 7 1 48.78 12.98 27.00 o 9 7 1 97.74 139.07 21.96 o 10 7 1 53.63 54.39 16.82 o 11 7 1 193.79 209.13 27.28 o 12 7 1 63.97 37.47 26.62 o 13 7 1 0.28 29.58 24.92 o -13 8 1 100.45 35.93 50.78 o -12 8 1 5.87 -23.39 32.15 o -11 8 1 1086.82 1101.51 93.50 o -10 8 1 36.23 62.66 17.86 o -9 8 1 2843.65 2996.00 134.03 o -8 8 1 114.01 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