#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214189.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_2214189_Fobs loop_ _publ_author_name 'Burton, Sylvester' 'Fronczek, Frank R.' 'Maverick, Andrew W.' _publ_section_title ; A cofacial binuclear copper(II) complex with a bridging 1,4-dithiane ligand ; _journal_coeditor_code FJ2036 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1977 _journal_page_last m1978 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.840 _cell_angle_gamma 90.000 _cell_length_a 7.7580 _cell_length_b 28.9810 _cell_length_c 9.6400 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file fj2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuNBAdithiane' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 10110.84 9438.14 231.89 o 2 0 0 540.05 590.96 40.83 o 4 0 0 9149.73 8598.88 344.22 o 5 0 0 2582.87 2342.34 111.16 o 6 0 0 20.75 208.84 48.64 o 7 0 0 515.30 643.70 58.22 o 8 0 0 1379.43 1468.51 84.79 o 9 0 0 1381.91 1269.05 126.01 o 1 1 0 2.06 62.51 14.07 o 2 1 0 406.55 461.88 21.67 o 3 1 0 533.91 539.46 29.01 o 4 1 0 1432.29 1533.02 74.53 o 5 1 0 159.30 168.52 35.95 o 6 1 0 53.57 89.84 89.67 o 7 1 0 0.84 1.82 34.60 o 8 1 0 2.53 90.82 42.50 o 9 1 0 249.84 200.81 62.97 o 1 2 0 14541.40 14398.83 270.71 o 2 2 0 399.96 452.05 18.64 o 3 2 0 953.90 1015.68 29.83 o 4 2 0 49.97 145.38 35.07 o 5 2 0 4791.69 4580.37 125.13 o 6 2 0 19.66 79.89 36.54 o 7 2 0 47.81 30.62 54.41 o 8 2 0 1180.74 1307.73 56.47 o 9 2 0 1791.97 1684.18 110.30 o 1 3 0 8665.80 8446.75 163.63 o 2 3 0 3181.27 3223.33 60.37 o 3 3 0 38.28 50.69 18.03 o 4 3 0 1052.16 1032.67 33.07 o 5 3 0 1977.59 2147.36 157.85 o 6 3 0 1203.76 1114.93 54.11 o 7 3 0 544.07 577.64 71.79 o 8 3 0 66.58 -10.41 48.84 o 9 3 0 91.88 98.07 99.83 o 1 4 0 2697.32 2745.67 52.35 o 2 4 0 3.79 26.95 13.68 o 3 4 0 291.54 345.74 47.37 o 4 4 0 472.94 418.89 24.91 o 5 4 0 1875.53 1798.13 124.64 o 6 4 0 55.39 90.35 33.18 o 7 4 0 48.61 115.59 90.94 o 8 4 0 48.76 79.33 118.29 o 9 4 0 353.54 472.96 119.17 o 1 5 0 2791.00 2445.28 41.94 o 2 5 0 13518.99 11886.28 180.62 o 3 5 0 3572.66 3463.93 83.54 o 4 5 0 2180.48 2132.92 50.45 o 5 5 0 3150.55 2969.84 76.36 o 6 5 0 2139.36 2014.55 248.79 o 7 5 0 107.53 95.21 34.03 o 8 5 0 1097.60 1130.74 59.87 o 9 5 0 5.65 58.41 92.01 o 0 6 0 2215.20 2166.41 131.77 o 1 6 0 793.82 725.40 17.64 o 2 6 0 199.68 218.60 23.25 o 3 6 0 0.18 -9.05 13.04 o 4 6 0 73.95 108.62 30.48 o 5 6 0 5.61 43.45 35.95 o 6 6 0 8.54 5.87 39.95 o 7 6 0 93.32 71.51 33.63 o 8 6 0 170.05 188.76 44.05 o 1 7 0 6333.38 5798.03 88.43 o 2 7 0 4339.69 3802.07 82.45 o 3 7 0 13481.26 12619.91 193.27 o 4 7 0 2841.53 2829.56 63.20 o 5 7 0 5810.60 5552.62 151.01 o 6 7 0 495.93 500.22 32.04 o 7 7 0 313.70 328.73 72.87 o 8 7 0 250.12 241.37 56.56 o 0 8 0 2309.64 1992.85 90.84 o 1 8 0 19.21 -11.97 13.97 o 2 8 0 171.96 218.66 42.88 o 3 8 0 271.48 255.01 17.19 o 4 8 0 5387.00 5176.86 96.60 o 5 8 0 28.74 40.15 22.24 o 6 8 0 7.52 2.61 36.89 o 7 8 0 191.03 216.73 34.06 o 8 8 0 7.24 10.83 44.98 o 1 9 0 14.33 79.46 13.68 o 2 9 0 2527.39 2415.67 52.21 o 3 9 0 8234.85 7763.55 123.50 o 4 9 0 3506.90 3347.88 81.86 o 5 9 0 61.20 67.15 21.52 o 6 9 0 822.88 775.78 37.18 o 7 9 0 210.11 284.66 36.45 o 8 9 0 60.29 95.28 106.27 o 0 10 0 19091.89 18353.96 367.42 o 1 10 0 191.46 214.61 15.25 o 2 10 0 338.73 378.67 20.06 o 3 10 0 1950.29 1898.74 160.10 o 4 10 0 11829.80 11233.86 177.85 o 5 10 0 2229.43 2113.35 60.95 o 6 10 0 444.38 394.76 52.26 o 7 10 0 168.50 191.29 29.76 o 8 10 0 629.39 644.94 70.54 o 1 11 0 2375.96 2343.97 43.18 o 2 11 0 414.04 325.37 40.34 o 3 11 0 490.57 490.47 24.24 o 4 11 0 1073.59 1038.99 32.53 o 5 11 0 1338.77 1223.41 35.66 o 6 11 0 492.39 514.22 58.71 o 7 11 0 130.05 147.41 36.92 o 8 11 0 15.79 118.36 116.53 o 0 12 0 7313.70 6475.53 127.64 o 1 12 0 5023.99 4856.41 88.64 o 2 12 0 349.42 339.30 47.96 o 3 12 0 38.37 15.70 19.34 o 4 12 0 6780.49 6329.99 147.59 o 5 12 0 6449.79 6177.44 108.46 o 6 12 0 341.73 314.20 21.73 o 7 12 0 60.22 89.83 24.82 o 8 12 0 661.65 652.11 77.55 o 1 13 0 108.55 175.95 39.85 o 2 13 0 29.85 5.92 18.03 o 3 13 0 52.39 66.00 22.17 o 4 13 0 5.40 17.88 36.14 o 5 13 0 168.78 174.63 30.19 o 6 13 0 151.43 180.52 68.38 o 7 13 0 5.95 15.99 34.13 o 8 13 0 139.41 298.70 117.61 o 0 14 0 3031.81 2311.43 176.51 o 1 14 0 1075.22 1405.98 37.33 o 2 14 0 1096.35 1242.69 32.79 o 3 14 0 615.15 519.49 59.49 o 4 14 0 3335.19 3191.29 66.79 o 5 14 0 1119.00 973.45 36.00 o 6 14 0 268.21 247.24 33.65 o 7 14 0 1.98 -32.04 32.04 o 1 15 0 1297.09 1288.53 41.22 o 2 15 0 1259.31 1191.29 38.00 o 3 15 0 1046.38 977.20 31.90 o 4 15 0 1599.36 1560.39 109.40 o 5 15 0 858.05 844.09 88.20 o 6 15 0 1907.55 1891.02 65.79 o 7 15 0 492.11 432.95 75.90 o 0 16 0 2111.28 1948.64 68.67 o 1 16 0 2.95 -6.84 15.20 o 2 16 0 1658.68 1780.15 74.43 o 3 16 0 698.51 648.49 28.57 o 4 16 0 1581.29 1555.06 44.14 o 5 16 0 1454.47 1426.83 45.03 o 6 16 0 737.92 593.38 48.25 o 7 16 0 257.72 250.61 72.14 o 1 17 0 2965.38 2532.83 91.23 o 2 17 0 887.89 844.16 31.79 o 3 17 0 7752.23 8011.57 141.93 o 4 17 0 2163.38 2123.34 52.84 o 5 17 0 1772.00 1725.29 75.21 o 6 17 0 1034.64 930.80 47.43 o 7 17 0 1621.80 1308.50 274.38 o 0 18 0 1423.96 1481.20 90.84 o 1 18 0 56.91 28.93 17.88 o 2 18 0 84.63 66.74 25.67 o 3 18 0 87.85 94.75 26.25 o 4 18 0 57.13 32.74 56.46 o 5 18 0 138.92 106.97 33.89 o 6 18 0 163.73 171.71 102.37 o 1 19 0 8150.07 8065.25 135.08 o 2 19 0 1829.18 1848.73 83.81 o 3 19 0 906.79 867.38 51.87 o 4 19 0 631.86 654.27 34.72 o 5 19 0 4030.27 3610.30 320.29 o 6 19 0 2216.59 2061.68 89.28 o 0 20 0 3007.61 3057.52 88.62 o 1 20 0 338.90 346.43 25.71 o 2 20 0 367.16 418.19 62.61 o 3 20 0 118.14 89.33 28.62 o 4 20 0 430.97 474.12 80.68 o 5 20 0 94.02 -2.75 45.03 o 6 20 0 1.65 58.41 48.64 o 1 21 0 2180.33 2038.89 117.02 o 2 21 0 381.97 391.68 48.64 o 3 21 0 257.80 263.88 30.26 o 4 21 0 657.74 646.06 57.92 o 5 21 0 1927.47 2014.91 58.90 o 6 21 0 933.22 810.15 138.31 o 0 22 0 5425.30 5429.17 216.16 o 1 22 0 1688.27 1752.49 44.41 o 2 22 0 592.08 571.73 115.55 o 3 22 0 44.18 59.58 64.37 o 4 22 0 36.43 106.68 53.43 o 5 22 0 1032.76 999.80 65.15 o 1 23 0 748.46 814.39 36.53 o 2 23 0 233.69 167.11 35.69 o 3 23 0 321.19 318.56 32.83 o 4 23 0 0.69 65.34 47.96 o 5 23 0 1931.08 1935.75 73.66 o 0 24 0 9800.31 10636.52 247.29 o 1 24 0 565.89 578.90 42.69 o 2 24 0 194.98 207.94 37.86 o 3 24 0 21.52 27.69 80.98 o 4 24 0 211.35 327.18 70.62 o 5 24 0 258.39 283.66 144.37 o 1 25 0 1112.56 1081.76 51.48 o 2 25 0 247.89 217.22 42.91 o 3 25 0 261.22 267.54 47.57 o 4 25 0 70.93 26.19 118.48 o 5 25 0 347.11 -1.95 110.57 o 0 26 0 5855.28 6024.70 271.55 o 1 26 0 3443.27 3467.91 96.11 o 2 26 0 63.38 -7.76 60.66 o 3 26 0 856.64 863.25 104.71 o 4 26 0 1504.71 1745.56 163.81 o 1 27 0 1357.01 1407.51 69.26 o 2 27 0 11.47 80.84 50.67 o 3 27 0 694.38 742.99 63.39 o 4 27 0 89.47 366.78 90.80 o 0 28 0 1341.11 1321.85 125.52 o 1 28 0 198.30 188.24 51.87 o 2 28 0 61.51 30.38 79.32 o 3 28 0 48.98 223.08 82.44 o 4 28 0 1144.95 1067.85 89.23 o 1 29 0 197.82 299.11 48.23 o 2 29 0 2080.94 2120.46 110.70 o 3 29 0 1047.65 1377.06 94.45 o 4 29 0 232.24 19.54 136.75 o 0 30 0 13.32 138.71 57.53 o 1 30 0 270.75 299.39 212.06 o 2 30 0 131.65 35.64 105.59 o 3 30 0 29.91 194.33 164.59 o 1 31 0 2551.21 2876.63 148.52 o 2 31 0 14.63 52.54 65.89 o 3 31 0 1413.78 1670.95 708.17 o 0 32 0 53.95 74.24 73.85 o 1 32 0 190.07 312.53 74.21 o 2 32 0 107.59 221.25 100.71 o 3 32 0 47.32 -45.13 101.59 o 1 33 0 590.58 731.62 112.33 o 2 33 0 170.47 44.00 67.61 o 1 34 0 247.52 919.36 185.00 o -9 1 1 53.90 46.60 67.70 o -8 1 1 106.40 152.53 28.15 o -7 1 1 4125.48 4260.89 85.99 o -6 1 1 15085.29 14698.58 386.24 o -5 1 1 3307.38 3414.27 116.87 o -4 1 1 414.97 442.68 50.21 o -1 1 1 61088.64 57699.77 1268.47 o 1 1 1 4069.91 4145.37 66.98 o 2 1 1 5446.80 5155.39 83.86 o 3 1 1 4559.42 4142.22 77.69 o 4 1 1 56.08 26.86 21.29 o 5 1 1 2070.15 2159.23 50.22 o 6 1 1 118.44 140.55 63.49 o 7 1 1 4941.80 5502.46 127.48 o 8 1 1 4046.59 4003.57 118.58 o -9 2 1 35.96 -66.33 66.33 o -8 2 1 283.38 269.26 28.41 o -7 2 1 993.77 907.32 40.16 o -6 2 1 42.69 152.63 37.59 o -5 2 1 1260.13 1168.79 59.71 o -4 2 1 36.25 1.95 41.42 o -3 2 1 91.80 84.31 23.16 o -2 2 1 276.03 381.73 34.58 o -1 2 1 2363.06 2499.19 52.24 o 0 2 1 6121.66 7481.83 260.02 o 1 2 1 363.10 366.60 17.09 o 2 2 1 650.54 680.81 21.64 o 3 2 1 522.87 504.15 21.75 o 4 2 1 5.81 65.24 22.86 o 5 2 1 21.41 36.65 23.87 o 6 2 1 527.59 567.31 48.94 o 7 2 1 10.68 35.16 36.65 o 8 2 1 2472.78 2357.14 80.35 o -9 3 1 46.91 52.76 84.69 o -8 3 1 15.21 38.66 70.43 o -7 3 1 1043.40 1017.62 71.99 o -6 3 1 6480.25 6499.29 128.44 o -5 3 1 92.63 79.34 28.51 o -4 3 1 51.96 20.39 23.44 o -3 3 1 1573.87 1751.31 102.86 o -2 3 1 3534.58 3418.13 208.15 o -1 3 1 62.43 81.72 16.65 o 1 3 1 8166.39 8427.90 146.21 o 2 3 1 1859.41 1754.29 35.27 o 3 3 1 1840.25 1504.96 35.38 o 4 3 1 384.92 407.45 22.04 o 5 3 1 1385.14 1341.11 41.05 o 6 3 1 427.17 517.76 36.20 o 7 3 1 3778.98 4048.89 120.93 o 8 3 1 2656.64 2672.01 90.41 o -9 4 1 559.57 303.20 101.59 o -8 4 1 63.30 118.44 28.15 o -7 4 1 374.06 378.65 31.50 o -6 4 1 10.75 85.02 31.35 o -5 4 1 7627.20 7900.93 152.71 o -4 4 1 491.61 359.72 21.33 o -3 4 1 103.69 43.45 13.90 o -2 4 1 1953.11 1759.08 101.98 o -1 4 1 2095.12 2010.82 58.84 o 0 4 1 12515.59 13129.99 330.74 o 1 4 1 260.07 260.17 17.43 o 2 4 1 7728.25 7769.89 142.93 o 3 4 1 21.24 12.37 15.04 o 4 4 1 6662.66 6635.37 140.17 o 5 4 1 1237.03 1249.11 43.52 o 6 4 1 1019.23 1046.59 113.99 o 7 4 1 136.75 100.71 43.22 o 8 4 1 893.16 929.30 54.22 o -9 5 1 117.97 211.38 108.03 o -8 5 1 187.20 206.75 44.73 o -7 5 1 7.94 -26.91 26.91 o -6 5 1 303.07 264.83 27.39 o -5 5 1 738.16 742.37 30.55 o -4 5 1 335.42 340.18 21.27 o -3 5 1 263.32 212.74 17.97 o -2 5 1 3883.78 3929.24 138.51 o -1 5 1 17330.91 18042.30 629.25 o 0 5 1 10760.63 11281.99 349.30 o 1 5 1 349.60 415.30 25.20 o 2 5 1 203.75 209.53 20.79 o 3 5 1 1610.19 1675.42 36.09 o 4 5 1 1135.58 1260.84 34.74 o 5 5 1 1473.65 1505.21 79.12 o 6 5 1 33.22 64.57 30.53 o 7 5 1 86.21 138.77 46.29 o 8 5 1 254.42 244.65 42.19 o -9 6 1 1553.05 1240.91 140.07 o -8 6 1 27.43 19.65 79.22 o -7 6 1 42.22 25.10 40.05 o -6 6 1 1249.87 1174.02 40.49 o -5 6 1 4952.19 4922.06 111.65 o -4 6 1 6975.91 6864.62 345.78 o -3 6 1 7447.44 6578.10 207.86 o -2 6 1 6459.08 5713.27 142.85 o -1 6 1 1125.35 993.70 90.74 o 0 6 1 1858.17 1643.69 42.20 o 1 6 1 3172.00 3620.76 170.16 o 2 6 1 4393.42 4413.74 85.05 o 3 6 1 855.82 882.24 22.24 o 4 6 1 10276.30 10160.00 189.04 o 5 6 1 1612.37 1639.58 59.19 o 6 6 1 1112.03 1072.86 41.60 o 7 6 1 183.65 235.59 40.09 o 8 6 1 1006.32 974.19 59.62 o -9 7 1 18.25 -93.77 93.77 o -8 7 1 138.08 101.30 41.81 o -7 7 1 173.61 221.01 28.18 o -6 7 1 551.16 510.18 27.29 o -5 7 1 259.07 234.26 21.95 o -4 7 1 21.87 24.29 14.12 o -3 7 1 709.88 666.41 31.26 o -2 7 1 2996.31 2785.68 75.00 o -1 7 1 166.72 251.43 84.30 o 0 7 1 125.80 69.54 15.84 o 1 7 1 1018.06 1092.66 31.99 o 2 7 1 231.29 176.44 19.73 o 3 7 1 1629.05 1625.84 74.82 o 4 7 1 1059.48 1032.33 58.12 o 5 7 1 12.84 1.08 24.87 o 6 7 1 192.93 201.22 45.71 o 7 7 1 493.70 439.93 41.56 o 8 7 1 709.41 591.35 50.08 o -8 8 1 584.88 509.57 149.94 o -7 8 1 2252.57 2161.31 127.57 o -6 8 1 134.41 115.73 22.08 o -5 8 1 5316.82 5012.26 190.86 o -4 8 1 8886.85 8887.39 156.06 o -3 8 1 19593.90 18765.12 357.56 o -2 8 1 2439.40 2428.69 91.43 o -1 8 1 2019.55 1707.53 43.66 o 0 8 1 7974.42 7367.61 125.74 o 1 8 1 331.34 337.22 16.02 o 2 8 1 1738.18 1586.26 45.81 o 3 8 1 372.28 398.90 50.30 o 4 8 1 11950.99 11867.33 284.05 o 5 8 1 3949.53 3900.57 85.61 o 6 8 1 481.27 454.80 33.80 o 7 8 1 50.74 5.25 36.59 o 8 8 1 711.41 691.57 116.24 o -8 9 1 12.47 -43.15 44.11 o -7 9 1 356.46 310.21 24.72 o -6 9 1 60.15 52.39 18.70 o -5 9 1 1225.50 1166.14 63.59 o -4 9 1 185.97 240.40 20.41 o -3 9 1 3301.65 3294.45 70.65 o -2 9 1 3544.69 3261.11 72.60 o -1 9 1 2994.95 2793.29 149.35 o 0 9 1 31.37 5.76 15.94 o 1 9 1 5.52 -10.91 16.22 o 2 9 1 1585.20 1634.44 55.48 o 3 9 1 6449.85 6004.22 113.76 o 4 9 1 798.49 731.41 39.46 o 5 9 1 1125.44 1113.48 81.27 o 6 9 1 555.71 545.70 45.52 o 7 9 1 470.09 534.76 39.64 o 8 9 1 443.66 590.96 113.89 o -8 10 1 193.48 213.38 76.97 o -7 10 1 214.39 204.28 30.57 o -6 10 1 263.69 219.23 30.38 o -5 10 1 820.97 815.04 27.60 o -4 10 1 1108.76 1016.33 27.67 o -3 10 1 3202.63 3124.42 74.61 o -2 10 1 720.80 613.13 46.01 o -1 10 1 14.94 -7.08 56.56 o 0 10 1 2637.43 2583.88 51.76 o 1 10 1 532.60 449.85 26.76 o 2 10 1 547.86 593.46 40.93 o 3 10 1 1183.56 1168.88 36.33 o 4 10 1 1709.79 1733.92 45.47 o 5 10 1 547.18 564.46 40.63 o 6 10 1 1304.42 1209.80 56.20 o 7 10 1 44.50 101.59 50.79 o 8 10 1 371.76 349.50 104.13 o -8 11 1 37.45 48.92 70.28 o -7 11 1 41.89 68.73 17.17 o -6 11 1 4130.51 3910.18 80.03 o -5 11 1 946.50 880.39 77.75 o -4 11 1 47.26 43.54 13.03 o -3 11 1 488.87 380.67 24.80 o -2 11 1 17624.57 17285.30 287.72 o -1 11 1 13699.72 13155.52 236.56 o 0 11 1 533.64 557.16 19.92 o 1 11 1 3007.59 2951.79 74.24 o 2 11 1 3201.37 3151.38 74.43 o 3 11 1 9353.68 8709.09 157.14 o 4 11 1 2210.98 1999.54 54.41 o 5 11 1 3635.03 3807.89 190.38 o 6 11 1 166.07 213.86 47.96 o 7 11 1 68.94 15.43 48.64 o 8 11 1 194.98 251.82 119.17 o -8 12 1 57.96 269.60 109.01 o -7 12 1 20.34 -36.51 51.87 o -6 12 1 394.33 344.63 18.75 o -5 12 1 80.65 75.53 29.50 o -4 12 1 76.76 78.65 14.17 o -3 12 1 2.95 -15.20 15.20 o -2 12 1 327.78 384.37 27.55 o -1 12 1 367.27 464.57 27.64 o 0 12 1 590.89 594.23 34.38 o 1 12 1 27.81 40.77 42.98 o 2 12 1 2836.52 2948.56 72.47 o 3 12 1 62.34 40.84 24.07 o 4 12 1 5.92 -9.03 29.21 o 5 12 1 1.06 -22.38 26.18 o 6 12 1 384.89 394.23 41.69 o 7 12 1 25.02 105.10 52.55 o 8 12 1 8.57 -110.96 110.96 o 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