#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:30 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103750.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_2103750_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 0.7696 _cod_data_source_file oa00361asup2.hkl _cod_data_source_block 1a #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 632.29 _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 0 2 0 55684.53 51881.03 239.97 o 2 2 0 4899.76 4325.21 81.30 o 1 3 0 432.28 412.43 33.62 o 0 4 0 27951.30 29221.40 249.95 o 2 4 0 255533.73 261897.47 846.65 o 4 4 0 36508.39 42631.54 358.97 o 1 5 0 4914.57 5931.18 131.74 o 3 5 0 3485.56 2811.46 98.38 o 0 6 0 22668.33 26016.44 289.35 o 2 6 0 8669.58 9053.66 177.45 o 4 6 0 6570.46 4375.91 134.89 o 6 6 0 4754.72 6298.03 173.24 o 1 7 0 63.36 -28.90 41.90 o 3 7 0 41.88 123.73 20.88 o 5 7 0 5236.12 4988.90 156.70 o 0 8 0 1576.91 1371.51 91.68 o 2 8 0 2415.95 2277.14 110.99 o 4 8 0 30890.27 30454.47 386.29 o 6 8 0 1970.17 2634.80 129.77 o 8 8 0 47519.79 46101.04 541.28 o 1 9 0 519.18 630.33 58.19 o 3 9 0 243.83 286.33 31.00 o 5 9 0 294.11 449.60 42.95 o 7 9 0 243.18 442.37 41.64 o 0 10 0 115960.99 114880.75 800.03 o 2 10 0 73226.77 79791.09 672.75 o 4 10 0 136.05 80.51 62.39 o 6 10 0 8554.16 7024.63 220.40 o 8 10 0 4944.64 4878.57 202.14 o 10 10 0 34201.11 38855.09 567.81 o 1 11 0 18.27 47.94 60.16 o 3 11 0 11.24 34.68 67.38 o 5 11 0 4276.23 3556.05 166.55 o 7 11 0 3759.70 3620.54 176.27 o 9 11 0 55.13 89.05 35.20 o 0 12 0 115314.67 110502.99 867.54 o 2 12 0 37245.61 37175.44 506.86 o 4 12 0 27882.35 25887.06 435.02 o 6 12 0 493.17 565.31 53.98 o 8 12 0 2148.54 1972.16 154.59 o 10 12 0 19689.43 18488.09 417.15 o 12 12 0 14777.48 13359.96 378.80 o 1 13 0 1301.45 1455.97 124.78 o 3 13 0 74.90 164.05 34.81 o 5 13 0 378.43 492.02 48.99 o 7 13 0 570.42 522.89 49.12 o 9 13 0 57.80 215.14 42.29 o 11 13 0 806.23 1028.70 94.44 o 0 14 0 24903.00 25741.53 458.00 o 2 14 0 8729.84 8556.52 275.17 o 4 14 0 5440.42 5313.85 222.50 o 6 14 0 4677.88 4356.61 213.44 o 8 14 0 1893.25 1555.79 145.66 o 10 14 0 8692.09 8627.84 315.76 o 12 14 0 887.66 1147.04 94.17 o 14 14 0 128.38 62.52 70.93 o 1 15 0 48.16 40.85 77.63 o 3 15 0 34.47 95.75 80.38 o 5 15 0 361.65 238.79 42.82 o 7 15 0 75.18 -29.95 76.05 o 9 15 0 162.75 -89.84 89.84 o 11 15 0 118.85 115.85 105.47 o 13 15 0 88.91 109.28 98.38 o 0 16 0 86.65 14.32 83.54 o 2 16 0 797.65 1371.91 133.18 o 4 16 0 581.42 449.20 47.15 o 6 16 0 2112.92 2138.97 177.84 o 8 16 0 1945.49 1762.53 120.05 o 10 16 0 2931.37 3226.25 219.61 o 12 16 0 106.94 72.24 56.74 o 14 16 0 171.32 16.02 111.78 o 16 16 0 1695.15 1813.23 137.78 o 1 17 0 811.57 773.10 74.08 o 3 17 0 299.73 10.64 96.15 o 5 17 0 1.44 -87.34 87.34 o 7 17 0 1302.68 1533.20 113.22 o 9 17 0 98.60 95.49 108.89 o 11 17 0 51.31 -5.39 99.17 o 13 17 0 0.20 -99.03 99.03 o 15 17 0 0.88 83.01 114.14 o 0 18 0 725.90 580.94 54.64 o 2 18 0 121.39 138.70 94.57 o 4 18 0 2026.88 2339.00 185.07 o 6 18 0 16718.19 17530.84 464.70 o 8 18 0 3038.74 2816.84 213.04 o 10 18 0 408.97 666.19 59.37 o 12 18 0 54.47 105.86 45.97 o 14 18 0 777.93 594.47 66.85 o 16 18 0 1790.16 1478.16 143.82 o 1 19 0 458.17 332.57 48.34 o 3 19 0 28.13 60.94 105.34 o 5 19 0 0.57 -95.36 95.36 o 7 19 0 76.33 21.15 98.77 o 9 19 0 10.43 67.12 97.20 o 11 19 0 1.85 -92.60 101.53 o 13 19 0 30.68 30.47 103.11 o 0 20 0 528.91 522.62 57.66 o 2 20 0 24.99 116.37 109.94 o 4 20 0 2937.11 3023.32 225.26 o 6 20 0 4476.07 4885.27 275.04 o 8 20 0 2761.14 3035.53 233.53 o 10 20 0 2.82 68.04 85.77 o 12 20 0 465.56 555.33 65.41 o 1 21 0 0.30 41.24 49.52 o 3 21 0 0.51 -7.22 103.63 o 5 21 0 21.74 64.36 106.78 o 7 21 0 89.39 -24.69 111.64 o 9 21 0 38.95 139.62 102.19 o 11 21 0 0.11 -112.69 112.69 o 0 22 0 2115.41 2632.96 225.13 o 2 22 0 726.20 532.21 63.83 o 4 22 0 343.75 158.93 109.54 o 6 22 0 404.91 399.03 59.76 o 8 22 0 6.56 -12.87 119.92 o 1 23 0 18.15 85.24 51.22 o 3 23 0 8.03 -33.23 101.79 o 5 23 0 41.80 78.41 106.78 o 7 23 0 119.54 111.12 57.40 o 0 24 0 2622.14 2193.08 217.38 o 2 24 0 1252.54 1347.08 129.38 o 1 2 1 101932.88 103077.49 378.67 o 2 3 1 7894.04 7225.33 120.97 o 1 4 1 20874.67 20965.01 217.11 o 3 4 1 5803.54 6098.25 132.00 o 2 5 1 95516.83 93059.76 527.75 o 4 5 1 64594.64 61591.82 462.73 o 1 6 1 8021.34 8434.10 168.25 o 3 6 1 3800.49 3641.56 119.39 o 5 6 1 5069.62 4967.10 150.65 o 2 7 1 20690.02 22179.96 296.71 o 4 7 1 6489.00 5918.17 166.68 o 6 7 1 271.41 388.26 38.48 o 1 8 1 41775.43 42951.10 435.54 o 3 8 1 385.12 457.08 42.42 o 5 8 1 275.95 35.86 53.33 o 7 8 1 922.52 815.26 64.36 o 2 9 1 54278.99 54932.19 529.45 o 4 9 1 48002.19 51884.19 532.21 o 6 9 1 5139.22 6018.39 200.17 o 8 9 1 26984.39 26395.37 425.82 o 1 10 1 11041.94 10694.96 248.37 o 3 10 1 14122.91 13917.92 287.52 o 5 10 1 7902.07 7843.70 227.49 o 7 10 1 6410.64 6445.13 220.79 o 9 10 1 4103.59 4658.57 203.72 o 2 11 1 8822.88 9310.31 247.46 o 4 11 1 11441.83 11421.69 280.16 o 6 11 1 304.05 540.88 44.92 o 8 11 1 14983.98 16083.68 359.49 o 10 11 1 12911.13 12125.97 334.14 o 1 12 1 2492.73 2681.82 152.36 o 3 12 1 638.08 759.05 72.77 o 5 12 1 71.16 62.26 75.39 o 7 12 1 996.81 921.26 83.67 o 9 12 1 202.53 249.95 40.45 o 11 12 1 167.78 153.67 40.98 o 2 13 1 5055.88 3545.28 174.82 o 4 13 1 6590.06 6328.37 232.09 o 6 13 1 901.42 819.99 64.75 o 8 13 1 5890.18 6221.06 246.80 o 10 13 1 1342.10 1011.23 95.49 o 12 13 1 70.36 80.65 91.81 o 1 14 1 5008.15 5933.94 228.80 o 3 14 1 19392.71 19712.89 409.80 o 5 14 1 8751.35 9862.75 298.81 o 7 14 1 7261.58 7237.02 268.34 o 9 14 1 4151.31 3695.41 211.60 o 11 14 1 7063.97 6851.78 287.52 o 13 14 1 109.72 110.07 84.98 o 2 15 1 5150.08 5564.46 234.98 o 4 15 1 1168.09 1580.88 140.54 o 6 15 1 962.15 1187.37 95.09 o 8 15 1 3173.85 3235.31 204.90 o 10 15 1 1931.66 1782.89 161.29 o 12 15 1 61.30 81.17 94.31 o 14 15 1 757.18 1024.50 100.87 o 1 16 1 9815.65 9561.57 314.05 o 3 16 1 975.51 1068.89 90.63 o 5 16 1 372.86 280.95 44.66 o 7 16 1 2729.21 2769.42 186.12 o 9 16 1 2088.07 2140.15 178.37 o 11 16 1 1976.49 1860.12 183.62 o 13 16 1 1041.57 1031.46 88.79 o 15 16 1 752.70 708.48 63.70 o 2 17 1 21.05 107.83 40.59 o 4 17 1 5597.59 5616.21 258.36 o 6 17 1 40.20 94.31 93.26 o 8 17 1 2669.30 2872.01 201.35 o 10 17 1 1690.11 1656.27 124.12 o 12 17 1 146.44 97.46 111.51 o 14 17 1 876.29 843.90 76.05 o 16 17 1 334.29 232.88 56.08 o 1 18 1 159.21 -8.67 95.36 o 3 18 1 263.97 501.87 52.28 o 5 18 1 690.21 592.50 57.14 o 7 18 1 55.67 137.91 102.84 o 9 18 1 197.26 119.26 107.57 o 11 18 1 254.35 51.75 101.00 o 13 18 1 35.90 8.27 108.10 o 15 18 1 23.49 2.23 98.51 o 2 19 1 4820.35 5145.86 268.08 o 4 19 1 4869.24 5179.36 269.52 o 6 19 1 512.78 434.36 56.87 o 8 19 1 2874.50 3037.50 218.95 o 10 19 1 2099.19 1752.55 136.60 o 12 19 1 12.01 104.29 72.63 o 14 19 1 804.11 751.03 72.11 o 1 20 1 685.07 716.88 66.99 o 3 20 1 556.55 666.58 59.89 o 5 20 1 456.98 427.14 56.08 o 7 20 1 1735.41 1609.90 128.46 o 9 20 1 541.04 736.46 66.59 o 11 20 1 247.53 289.09 54.64 o 13 20 1 348.23 355.55 57.00 o 2 21 1 1425.28 964.87 88.13 o 4 21 1 1172.98 1121.56 94.17 o 6 21 1 45.82 104.95 113.48 o 8 21 1 910.01 979.84 95.75 o 10 21 1 346.77 138.70 93.26 o 1 22 1 406.98 401.13 58.32 o 3 22 1 223.47 257.17 51.75 o 5 22 1 276.42 315.49 55.95 o 7 22 1 514.82 463.13 60.81 o 9 22 1 546.88 645.04 65.67 o 2 23 1 697.39 869.90 86.56 o 4 23 1 410.06 312.08 59.50 o 6 23 1 30.92 52.80 98.12 o 1 24 1 150.22 159.19 52.80 o 1 1 2 170.90 221.71 20.88 o 0 2 2 27675.51 24619.18 184.54 o 1 3 2 916.13 1214.29 54.38 o 3 3 2 117678.84 119973.69 552.44 o 0 4 2 298904.41 298223.22 900.77 o 2 4 2 35373.78 31785.93 285.28 o 1 5 2 640.12 703.88 58.05 o 3 5 2 48326.64 50212.81 404.54 o 5 5 2 1689.33 1942.34 96.54 o 0 6 2 4591.21 3697.51 114.66 o 2 6 2 4474.16 3444.02 114.80 o 4 6 2 3509.94 3487.89 124.38 o 1 7 2 33997.34 33713.56 363.96 o 3 7 2 3823.40 5132.33 153.54 o 5 7 2 4159.53 4599.46 153.94 o 7 7 2 27179.10 29724.33 406.65 o 0 8 2 346096.03 346648.56 1300.98 o 2 8 2 28047.25 29049.47 365.14 o 4 8 2 3469.94 4401.79 154.46 o 6 8 2 21837.98 23522.44 363.70 o 1 9 2 308.70 141.20 28.24 o 3 9 2 3723.93 3416.70 143.04 o 5 9 2 1285.01 1577.72 107.97 o 7 9 2 2235.15 2034.41 125.30 o 9 9 2 3153.66 3540.82 176.27 o 0 10 2 2172.30 2013.14 118.21 o 2 10 2 66.04 102.98 27.85 o 4 10 2 12453.43 10139.89 254.42 o 6 10 2 74344.02 81201.21 735.93 o 8 10 2 9103.61 10108.10 279.37 o 1 11 2 118.75 26.93 67.25 o 3 11 2 479.48 451.70 41.37 o 5 11 2 1571.38 1426.41 121.36 o 7 11 2 3610.27 3302.29 176.92 o 9 11 2 273.13 392.99 43.21 o 11 11 2 4014.37 3570.90 198.07 o 0 12 2 1112.56 1417.35 113.35 o 2 12 2 5313.81 6148.82 214.36 o 4 12 2 31202.09 28930.08 461.68 o 6 12 2 32803.02 33915.30 516.06 o 8 12 2 39024.31 36015.92 555.46 o 10 12 2 5364.56 5113.95 230.77 o 1 13 2 256.76 486.77 45.45 o 3 13 2 1311.78 1153.08 84.72 o 5 13 2 1133.84 1042.49 82.22 o 7 13 2 162.91 106.52 83.14 o 9 13 2 2923.42 2837.33 184.67 o 11 13 2 1494.28 1334.87 102.45 o 13 13 2 852.77 705.59 62.13 o 0 14 2 4656.74 5184.22 218.95 o 2 14 2 2027.55 2005.78 146.45 o 4 14 2 3260.32 3622.78 190.06 o 6 14 2 6316.02 6250.61 247.85 o 8 14 2 325.18 421.62 44.79 o 10 14 2 477.79 353.85 48.34 o 12 14 2 1103.61 1041.05 96.01 o 1 15 2 342.71 221.84 41.24 o 3 15 2 1141.92 1276.42 94.96 o 5 15 2 291.47 520.39 46.76 o 7 15 2 464.16 451.57 46.37 o 9 15 2 573.80 423.06 49.65 o 11 15 2 1198.00 1144.68 108.49 o 13 15 2 81.72 52.41 107.31 o 15 15 2 2.92 38.75 99.30 o 0 16 2 4453.44 3983.06 207.13 o 2 16 2 9026.83 9425.24 313.39 o 4 16 2 653.13 573.98 55.30 o 6 16 2 4371.73 4238.79 222.63 o 8 16 2 1863.87 2012.09 171.01 o 10 16 2 4171.57 4869.12 256.52 o 12 16 2 4460.37 4609.97 267.16 o 14 16 2 588.15 726.47 61.73 o 1 17 2 914.94 745.52 70.53 o 3 17 2 437.20 686.68 59.63 o 5 17 2 184.10 333.22 49.65 o 7 17 2 122.11 110.33 92.34 o 9 17 2 241.70 200.30 48.47 o 11 17 2 141.39 110.20 45.31 o 13 17 2 135.98 184.02 49.91 o 15 17 2 81.40 19.57 92.60 o 17 17 2 79.07 -68.17 105.73 o 0 18 2 6300.11 7140.35 297.76 o 2 18 2 6626.65 7350.11 302.23 o 4 18 2 942.05 891.44 81.04 o 6 18 2 414.68 389.97 51.49 o 8 18 2 1680.02 1677.94 122.94 o 10 18 2 3045.69 2776.12 217.64 o 12 18 2 4943.88 4869.12 288.70 o 14 18 2 1487.17 1339.33 131.48 o 16 18 2 30.69 83.01 108.89 o 1 19 2 200.28 124.12 115.85 o 3 19 2 1078.65 1050.50 88.26 o 5 19 2 184.30 184.28 47.55 o 7 19 2 287.25 247.06 50.83 o 9 19 2 314.60 260.06 50.96 o 11 19 2 163.21 259.80 48.47 o 13 19 2 23.04 -90.63 115.32 o 0 20 2 6836.36 6868.20 311.16 o 2 20 2 1011.42 901.82 83.54 o 4 20 2 968.82 757.21 74.74 o 6 20 2 2365.62 2352.01 214.49 o 8 20 2 115.58 73.03 115.58 o 10 20 2 785.93 962.76 95.23 o 12 20 2 1413.81 1438.63 135.42 o 1 21 2 41.70 -55.30 92.73 o 3 21 2 40.15 49.52 103.63 o 5 21 2 1.51 92.34 109.02 o 7 21 2 163.75 245.88 51.75 o 9 21 2 79.02 -105.86 105.86 o 11 21 2 43.34 24.82 115.72 o 0 22 2 46.56 -60.16 118.74 o 2 22 2 236.54 59.50 118.61 o 4 22 2 1519.21 1731.14 139.36 o 6 22 2 3430.87 3313.72 248.11 o 8 22 2 758.15 686.15 66.99 o 1 23 2 16.18 -7.62 110.46 o 3 23 2 3.37 -72.24 112.04 o 5 23 2 27.95 144.61 106.65 o 7 23 2 3.15 -109.67 109.67 o 0 24 2 925.56 971.17 86.69 o 2 24 2 399.26 381.56 59.63 o 1 2 3 90977.27 94010.17 420.70 o 2 3 3 87726.50 84103.16 449.60 o 1 4 3 94704.30 97090.76 508.57 o 3 4 3 50420.18 47500.66 377.22 o 2 5 3 4042.53 3415.25 108.49 o 4 5 3 1068.34 897.75 69.61 o 1 6 3 7465.41 8759.05 177.05 o 3 6 3 4233.45 4050.57 130.03 o 5 6 3 5626.54 5637.88 162.87 o 2 7 3 77104.76 81844.14 586.98 o 4 7 3 7825.62 7231.37 185.85 o 6 7 3 547.45 547.97 45.05 o 1 8 3 29179.91 27076.66 353.85 o 3 8 3 15101.90 14674.34 268.47 o 5 8 3 2237.69 2278.72 122.41 o 7 8 3 1707.82 994.02 97.46 o 2 9 3 5533.01 5464.77 178.50 o 4 9 3 46335.89 44914.33 502.79 o 6 9 3 6529.06 5708.15 197.54 o 8 9 3 5890.58 7889.81 242.07 o 1 10 3 13251.80 13214.56 279.50 o 3 10 3 28264.13 27215.75 404.15 o 5 10 3 1072.42 1234.26 111.78 o 7 10 3 5167.33 4354.50 186.38 o 9 10 3 8361.52 8270.71 263.09 o 2 11 3 9057.87 11057.86 273.99 o 4 11 3 23051.32 23855.40 403.89 o 6 11 3 762.48 642.15 58.45 o 8 11 3 5304.89 4908.78 210.15 o 10 11 3 5791.71 4875.55 220.53 o 1 12 3 715.71 494.39 44.13 o 3 12 3 173.36 145.27 34.41 o 5 12 3 2615.91 2924.41 162.34 o 7 12 3 4752.47 4182.18 199.25 o 9 12 3 1361.56 1268.14 93.65 o 11 12 3 182.58 146.06 98.51 o 2 13 3 6228.57 5194.33 207.00 o 4 13 3 656.11 536.94 49.12 o 6 13 3 551.32 680.76 61.08 o 8 13 3 3165.40 2919.16 181.91 o 10 13 3 689.45 343.73 45.45 o 12 13 3 428.56 441.72 50.04 o 1 14 3 12597.61 11673.09 314.18 o 3 14 3 9762.17 10400.22 301.83 o 5 14 3 4285.89 4551.79 211.99 o 7 14 3 3518.30 3596.90 199.91 o 9 14 3 5047.41 5352.08 247.06 o 11 14 3 12100.00 11856.58 375.78 o 13 14 3 1686.35 1625.27 162.08 o 2 15 3 4954.44 5535.96 238.92 o 4 15 3 1391.41 1325.80 93.52 o 6 15 3 194.24 341.50 43.74 o 8 15 3 3689.32 3801.15 214.75 o 10 15 3 1380.30 1579.04 112.30 o 12 15 3 422.23 387.34 50.83 o 14 15 3 657.54 561.37 55.56 o 1 16 3 9946.72 10459.32 326.26 o 3 16 3 2972.71 2768.90 179.68 o 5 16 3 1617.74 1586.26 104.42 o 7 16 3 1202.32 1690.42 160.37 o 9 16 3 1730.73 1781.57 168.12 o 11 16 3 1907.39 1722.99 166.94 o 13 16 3 1127.33 984.30 85.11 o 15 16 3 702.00 730.41 66.46 o 2 17 3 296.33 191.24 44.26 o 4 17 3 4372.31 4111.78 227.49 o 6 17 3 122.82 97.85 89.97 o 8 17 3 627.45 891.05 81.70 o 10 17 3 487.16 558.09 55.82 o 12 17 3 258.13 249.43 49.52 o 14 17 3 1410.10 1294.28 123.73 o 16 17 3 82.67 -92.60 117.95 o 1 18 3 1746.34 1562.75 113.09 o 3 18 3 483.24 479.02 51.62 o 5 18 3 780.36 874.89 77.36 o 7 18 3 47.94 81.30 56.22 o 9 18 3 26.63 66.07 90.37 o 11 18 3 30.84 60.55 108.49 o 13 18 3 49.81 -22.33 109.15 o 15 18 3 91.65 127.80 108.62 o 2 19 3 4592.00 4419.65 253.23 o 4 19 3 3406.51 3653.91 237.21 o 6 19 3 234.31 262.43 52.28 o 8 19 3 1695.07 1753.33 130.69 o 10 19 3 1003.82 1199.32 99.03 o 12 19 3 44.02 109.81 51.22 o 14 19 3 1307.04 1061.01 102.19 o 1 20 3 2817.21 2675.91 218.82 o 3 20 3 46.25 101.14 98.90 o 5 20 3 276.96 264.79 51.62 o 7 20 3 986.19 1009.52 90.10 o 9 20 3 891.91 930.98 77.10 o 11 20 3 697.01 608.52 66.20 o 13 20 3 437.48 441.32 63.31 o 2 21 3 2701.09 2384.58 211.20 o 4 21 3 1827.02 2162.74 201.22 o 6 21 3 26.20 59.63 59.37 o 8 21 3 1148.92 1103.17 94.96 o 10 21 3 588.28 393.38 62.78 o 1 22 3 1022.87 709.79 68.56 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