#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103751.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_2103751_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 110 _symmetry_space_group_name_Hall 'I 4bw -2c' _symmetry_space_group_name_H-M 'I 41 c d' _exptl_crystal_F_000 4368.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file oa00361bsup3.hkl _[local]_cod_data_source_block 1b #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_F_calc_maximum 672.27 _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 2 0 7513.67 6747.46 130.95 o 1 3 0 328.23 367.73 21.02 o 0 4 0 25657.63 25448.10 556.28 o 2 4 0 268920.31 256185.92 700.65 o 4 4 0 41336.69 43333.25 463.02 o 1 5 0 2055.58 2330.45 77.44 o 3 5 0 4134.60 3673.04 101.09 o 0 6 0 35917.83 32586.64 455.39 o 2 6 0 12416.76 12244.50 269.20 o 4 6 0 13268.88 9793.43 383.66 o 6 6 0 15708.51 21339.34 403.72 o 1 7 0 462.78 377.98 26.25 o 3 7 0 767.38 708.01 48.82 o 5 7 0 10429.96 10280.62 201.83 o 0 8 0 14822.73 13153.54 217.12 o 2 8 0 20709.63 19110.81 264.97 o 4 8 0 48521.41 45903.08 730.93 o 6 8 0 2893.23 4068.95 184.07 o 8 8 0 87502.30 89924.39 967.64 o 1 9 0 11955.47 11033.18 213.27 o 3 9 0 349.49 327.08 29.82 o 5 9 0 2467.68 2789.17 122.89 o 7 9 0 0.11 52.72 41.68 o 0 10 0 151369.50 143556.36 3665.43 o 2 10 0 84847.34 89970.09 1366.00 o 4 10 0 1553.23 1539.63 96.04 o 6 10 0 10802.33 9941.19 238.02 o 8 10 0 8561.17 8724.15 233.58 o 10 10 0 71789.13 74359.20 1011.34 o 1 11 0 2347.97 2810.38 312.99 o 3 11 0 1001.81 946.13 125.18 o 5 11 0 6686.64 6922.67 202.99 o 7 11 0 13409.91 13640.14 382.52 o 9 11 0 3.50 12.31 62.72 o 0 12 0 192512.52 180679.30 4674.58 o 2 12 0 47208.34 47056.88 1155.36 o 4 12 0 63595.92 61704.98 1553.32 o 6 12 0 29.49 98.78 40.58 o 8 12 0 3604.28 4042.95 281.96 o 10 12 0 36900.49 35166.78 528.15 o 12 12 0 11626.34 11470.13 463.67 o 1 13 0 7657.83 6945.43 211.03 o 3 13 0 74.42 64.02 60.36 o 5 13 0 1674.92 1761.03 96.69 o 7 13 0 152.08 172.30 52.64 o 9 13 0 15.60 -6.72 64.88 o 11 13 0 2628.69 2567.32 164.91 o 0 14 0 42259.04 43687.14 1216.94 o 2 14 0 11865.28 11538.45 906.31 o 4 14 0 15388.24 16001.74 727.35 o 6 14 0 14328.73 13734.63 399.74 o 8 14 0 2575.61 2371.21 154.87 o 10 14 0 18336.24 18025.89 406.55 o 12 14 0 4681.21 4776.29 225.37 o 14 14 0 578.79 740.84 93.74 o 1 15 0 2192.78 2000.81 301.37 o 3 15 0 1002.42 1036.14 67.23 o 5 15 0 533.77 443.70 47.73 o 7 15 0 345.45 233.08 93.25 o 9 15 0 714.04 688.50 61.68 o 11 15 0 414.55 398.33 147.19 o 13 15 0 326.83 188.52 68.53 o 0 16 0 124.41 294.28 59.62 o 2 16 0 3988.80 4037.63 189.83 o 4 16 0 86.04 19.42 72.30 o 6 16 0 5041.87 5359.67 232.40 o 8 16 0 1725.23 1668.41 182.85 o 10 16 0 14527.94 13973.20 388.79 o 12 16 0 119.71 -14.29 106.17 o 14 16 0 1581.79 1677.83 104.20 o 16 16 0 6142.99 5437.51 412.82 o 1 17 0 2051.72 2280.45 150.78 o 3 17 0 1083.52 1044.66 69.84 o 5 17 0 18.89 55.18 111.69 o 7 17 0 5871.01 6019.36 256.00 o 9 17 0 470.91 536.47 62.95 o 11 17 0 189.50 338.20 193.33 o 13 17 0 79.62 44.81 74.05 o 15 17 0 2.37 1.19 101.84 o 0 18 0 1419.95 1103.12 72.17 o 2 18 0 460.61 559.94 58.45 o 4 18 0 4195.56 4527.81 540.36 o 6 18 0 57668.45 57577.90 2738.09 o 8 18 0 8262.69 7959.75 309.13 o 10 18 0 1183.38 1537.27 229.72 o 12 18 0 207.05 276.48 57.32 o 14 18 0 2068.34 2083.12 238.17 o 1 19 0 833.40 628.43 96.02 o 3 19 0 72.93 77.89 88.46 o 5 19 0 224.39 299.94 138.26 o 7 19 0 36.21 14.57 89.20 o 9 19 0 120.89 -28.55 100.40 o 11 19 0 82.95 51.90 78.14 o 13 19 0 0.14 -15.47 74.98 o 0 20 0 432.28 400.51 60.01 o 2 20 0 341.07 184.47 156.29 o 4 20 0 11944.37 10900.21 554.73 o 6 20 0 17621.50 18163.02 470.66 o 8 20 0 10568.65 10820.83 573.90 o 10 20 0 154.34 220.19 69.47 o 12 20 0 1575.15 1640.67 100.13 o 1 21 0 344.00 372.31 59.95 o 3 21 0 195.72 -2.39 136.88 o 5 21 0 353.09 262.52 116.89 o 7 21 0 532.30 506.30 65.17 o 9 21 0 347.44 205.82 77.29 o 11 21 0 137.92 173.06 101.97 o 0 22 0 7702.09 8844.54 447.83 o 2 22 0 3239.67 3006.25 174.62 o 4 22 0 679.47 498.25 66.20 o 6 22 0 701.17 511.44 187.97 o 8 22 0 110.07 96.25 98.46 o 1 23 0 64.73 -8.22 142.64 o 3 23 0 6.91 162.43 92.00 o 5 23 0 23.27 82.11 95.11 o 1 2 1 98045.65 94987.94 310.28 o 2 3 1 7737.69 7537.09 111.66 o 1 4 1 23755.27 23392.58 459.77 o 3 4 1 3474.87 3574.56 111.21 o 2 5 1 100997.18 95667.60 711.75 o 4 5 1 82744.77 78470.33 471.64 o 1 6 1 7699.68 7227.75 142.04 o 3 6 1 9008.45 8603.22 161.34 o 5 6 1 12621.90 11619.59 204.29 o 2 7 1 27080.23 28258.71 301.26 o 4 7 1 9700.08 9265.36 184.38 o 6 7 1 387.39 326.83 30.67 o 1 8 1 54946.73 55502.48 444.27 o 3 8 1 2919.43 2822.31 109.31 o 5 8 1 4251.30 3377.40 217.30 o 7 8 1 1359.30 1285.69 75.22 o 2 9 1 70127.68 69014.09 1326.52 o 4 9 1 58311.06 62211.54 1679.88 o 6 9 1 9213.71 10331.57 231.24 o 8 9 1 61211.10 61251.79 587.72 o 1 10 1 16994.18 16185.53 576.83 o 3 10 1 19473.79 19077.22 1119.13 o 5 10 1 17131.00 16239.85 436.87 o 7 10 1 6107.38 5841.92 237.85 o 9 10 1 5511.39 5981.25 234.76 o 2 11 1 14375.45 13611.63 267.16 o 4 11 1 10756.08 10587.17 242.74 o 6 11 1 237.05 379.52 39.46 o 8 11 1 20822.50 21934.67 381.43 o 10 11 1 26298.18 24896.44 430.33 o 1 12 1 5057.89 5045.21 172.70 o 3 12 1 2562.97 2534.73 135.41 o 5 12 1 57.68 52.68 76.28 o 7 12 1 6309.76 6562.06 213.78 o 9 12 1 640.33 674.88 63.12 o 11 12 1 72.44 9.45 76.39 o 2 13 1 3699.93 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4080.60 213.84 o 10 17 1 3144.42 3384.66 203.39 o 12 17 1 572.22 703.72 107.79 o 14 17 1 3354.76 3709.14 233.85 o 16 17 1 1333.65 1068.06 91.49 o 1 18 1 885.18 710.70 61.92 o 3 18 1 1450.34 1573.50 106.01 o 5 18 1 734.79 846.36 67.31 o 7 18 1 530.25 518.50 90.90 o 9 18 1 762.88 786.54 203.24 o 11 18 1 525.43 403.95 62.64 o 13 18 1 153.30 92.96 92.21 o 15 18 1 129.72 158.10 195.28 o 2 19 1 17702.55 18031.58 1285.74 o 4 19 1 13604.03 13849.95 1031.08 o 6 19 1 899.19 879.70 74.09 o 8 19 1 8994.09 9146.21 668.78 o 10 19 1 8684.38 7800.10 433.29 o 12 19 1 15.05 -91.39 148.00 o 14 19 1 2915.92 2766.93 155.19 o 1 20 1 1814.43 1742.19 110.80 o 3 20 1 2261.42 2431.94 149.37 o 5 20 1 725.84 859.00 77.74 o 7 20 1 6697.23 6935.93 300.24 o 9 20 1 1642.10 1816.97 175.87 o 11 20 1 1166.47 1161.18 142.16 o 13 20 1 1559.81 1629.30 101.35 o 2 21 1 3209.32 2907.55 166.97 o 4 21 1 1657.22 1481.21 93.16 o 6 21 1 278.64 309.85 59.08 o 8 21 1 3878.25 3824.86 259.46 o 10 21 1 727.05 735.65 77.50 o 1 22 1 1881.79 1845.16 121.94 o 3 22 1 1033.01 1053.63 80.06 o 5 22 1 694.14 715.47 81.72 o 7 22 1 1573.42 1533.68 177.98 o 9 22 1 1857.18 1796.35 110.45 o 2 23 1 2459.13 2514.72 179.44 o 4 23 1 1481.37 1543.96 119.98 o 6 23 1 50.16 59.47 66.86 o 1 1 2 37.18 26.16 9.75 o 0 2 2 22564.55 21350.18 184.56 o 1 3 2 1555.78 1745.78 56.11 o 3 3 2 122208.55 119994.40 688.20 o 0 4 2 301554.06 281897.50 3773.39 o 2 4 2 44596.55 41742.72 466.68 o 1 5 2 640.47 706.24 35.02 o 3 5 2 59279.83 63752.24 787.55 o 5 5 2 2068.47 2089.45 127.53 o 0 6 2 8776.15 7092.85 141.12 o 2 6 2 2819.04 2331.85 86.85 o 4 6 2 8853.60 8175.71 390.40 o 1 7 2 60085.67 58492.68 661.96 o 3 7 2 3039.59 4005.45 121.37 o 5 7 2 7387.65 7382.97 172.72 o 7 7 2 47523.86 51124.87 681.86 o 0 8 2 451953.44 422601.91 6507.18 o 2 8 2 24806.66 26521.78 847.58 o 4 8 2 2378.09 2818.08 114.19 o 6 8 2 42978.83 42309.93 442.00 o 1 9 2 904.23 797.99 83.51 o 3 9 2 3370.87 3756.29 133.37 o 5 9 2 8313.40 8257.51 248.89 o 7 9 2 5995.87 5351.04 287.72 o 9 9 2 6759.25 7673.34 311.77 o 0 10 2 4413.33 4070.87 268.72 o 2 10 2 48.13 213.83 30.35 o 4 10 2 15454.70 13528.01 262.90 o 6 10 2 121612.23 124670.00 1393.46 o 8 10 2 12650.26 13257.44 287.26 o 1 11 2 596.72 487.79 39.63 o 3 11 2 1760.12 1777.03 106.20 o 5 11 2 2531.44 2280.66 122.69 o 7 11 2 7717.40 7932.11 229.82 o 9 11 2 1083.36 1455.43 190.73 o 11 11 2 14648.58 13809.29 474.72 o 0 12 2 8054.42 7658.71 380.41 o 2 12 2 9200.83 10287.87 294.30 o 4 12 2 54170.84 52006.12 1326.76 o 6 12 2 58095.15 58064.33 1207.60 o 8 12 2 66962.68 65641.17 683.48 o 10 12 2 10591.57 10318.23 437.76 o 1 13 2 1391.19 1220.31 71.36 o 3 13 2 3385.59 3138.56 151.87 o 5 13 2 4019.87 3989.95 171.26 o 7 13 2 675.29 580.69 122.25 o 9 13 2 7779.23 7003.38 243.17 o 11 13 2 3042.21 2952.94 215.91 o 13 13 2 2368.15 2324.37 167.50 o 0 14 2 9594.75 10195.13 540.36 o 2 14 2 4583.00 4816.95 189.11 o 4 14 2 4470.18 4672.57 335.73 o 6 14 2 8690.22 8769.05 325.50 o 8 14 2 602.06 613.21 125.10 o 10 14 2 1577.04 1553.36 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o 3 9 16 545.73 683.40 55.69 o 5 9 16 1792.40 1951.98 242.15 o 7 9 16 7930.73 8349.63 282.42 o 0 10 16 28566.95 27929.08 1263.40 o 2 10 16 12220.27 11760.69 822.39 o 4 10 16 1508.58 1836.20 320.22 o 6 10 16 1860.62 2039.40 109.36 o 8 10 16 4391.89 4610.59 228.42 o 10 10 16 4924.95 4210.10 325.90 o 1 11 16 461.06 761.72 81.39 o 3 11 16 2056.62 2317.30 161.06 o 5 11 16 1249.94 1409.29 96.44 o 7 11 16 101.57 84.48 82.97 o 9 11 16 133.71 61.13 81.44 o 0 12 16 18995.56 20187.61 1848.27 o 2 12 16 17696.72 17297.00 1030.84 o 4 12 16 5675.81 5091.81 363.51 o 6 12 16 2780.53 2627.24 179.72 o 8 12 16 4707.55 4239.12 516.64 o 10 12 16 6857.02 7100.66 307.22 o 12 12 16 22142.28 21512.37 753.35 o 1 13 16 13621.67 12760.11 749.20 o 3 13 16 46.09 72.65 73.97 o 5 13 16 109.62 90.24 66.25 o 7 13 16 47.88 115.87 56.09 o 9 13 16 2515.52 2649.29 139.43 o 11 13 16 95.17 5.90 64.87 o 0 14 16 4577.07 4007.75 225.64 o 2 14 16 12301.89 13040.63 380.87 o 4 14 16 1567.39 1822.85 114.88 o 6 14 16 5379.60 5063.81 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17 415.38 381.02 115.92 o 9 12 17 1051.40 1147.30 83.10 o 11 12 17 673.18 729.76 72.88 o 2 13 17 6364.97 6914.88 557.74 o 4 13 17 5886.94 5810.43 268.03 o 6 13 17 176.32 242.36 126.07 o 8 13 17 8020.83 7521.95 309.18 o 10 13 17 2237.53 2199.60 233.05 o 12 13 17 1199.49 1417.72 93.14 o 1 14 17 3969.48 3633.98 222.54 o 3 14 17 6133.12 5933.84 305.76 o 5 14 17 6929.04 7483.62 990.71 o 7 14 17 7164.59 6686.15 297.56 o 9 14 17 1147.90 1106.73 83.29 o 11 14 17 1358.62 1500.67 95.87 o 13 14 17 2094.89 2113.23 126.04 o 2 15 17 7389.38 7650.04 414.69 o 4 15 17 7429.89 7428.97 410.47 o 6 15 17 50.70 33.65 73.97 o 8 15 17 10144.35 10643.80 386.68 o 10 15 17 5543.82 5675.89 872.84 o 12 15 17 53.02 57.39 75.20 o 1 16 17 708.51 911.86 74.21 o 3 16 17 1815.81 1589.65 104.31 o 5 16 17 3256.62 3596.49 224.87 o 7 16 17 3776.09 4326.89 257.34 o 9 16 17 1538.72 1630.25 105.28 o 2 17 17 1032.74 1221.46 88.53 o 4 17 17 1672.43 1748.50 104.02 o 6 17 17 1273.93 1285.56 99.43 o 8 17 17 2080.50 1695.73 230.13 o 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5210.72 5442.26 272.61 o 1 6 25 1037.41 883.61 80.38 o 3 6 25 489.91 510.57 64.44 o 5 6 25 865.32 1069.81 85.15 o 2 7 25 4138.71 3747.26 193.98 o 4 7 25 6545.31 6445.36 310.60 o 6 7 25 128.60 60.89 105.94 o 1 8 25 2171.48 2203.64 251.66 o 3 8 25 2437.91 2302.63 319.24 o 5 8 25 4247.06 4177.45 256.75 o 7 8 25 4612.65 4531.86 439.22 o 2 9 25 1565.39 1465.87 114.78 o 4 9 25 2151.49 2065.54 126.47 o 6 9 25 408.59 239.31 169.86 o 1 10 25 696.06 509.37 79.69 o 3 10 25 194.25 71.72 91.94 o 5 10 25 1235.00 1389.85 163.44 o 2 11 25 3083.83 3276.61 267.98 o 4 11 25 2680.86 2779.46 159.20 o 1 1 26 2778.42 2983.82 221.60 o 0 2 26 201.75 233.53 74.54 o 1 3 26 1081.81 949.49 84.40 o 3 3 26 113.28 174.65 143.29 o 0 4 26 9479.84 8595.70 578.13 o 2 4 26 5406.63 5272.25 275.77 o 1 5 26 144.19 126.91 136.23 o 3 5 26 73.50 104.09 91.52 o 5 5 26 78.17 99.10 113.56 o 0 6 26 20165.68 21183.30 735.31 o 2 6 26 10649.18 9575.93 373.98 o 4 6 26 2346.87 2460.65 223.79 o 1 7 26 446.31 495.41 69.27 o 3 7 26 110.19 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