#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204142.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_2204142_Fobs loop_ _publ_author_name 'Saghatforoush, Lotf A.' 'Hossaini Sadr, Moayad' 'Lewis, William' 'Wikaira, Jan' 'Robinson, Ward T.' 'Ng, Seik Weng' _publ_section_title ; [5-Bromo-N-(2-pyridylethylsulfanylethyl)salicylideneiminato-\k^4^N,N',O,S]copper(II) perchlorate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1259 _journal_page_last m1260 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.263 _cell_angle_gamma 90.000 _cell_length_a 9.9542 _cell_length_b 8.8479 _cell_length_c 21.2226 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.7959 _[local]_cod_data_source_file ci6418Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.51 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, 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 2 0 0 2483.99 1857.73 124.42 o 4 0 0 44.15 -60.41 257.24 o 8 0 0 2974.63 -788.30 1061.69 o 10 0 0 9.70 -10.46 326.18 o 12 0 0 3685.57 4411.63 337.54 o 2 1 0 16021.41 14474.16 665.64 o 3 1 0 108.42 102.74 21.26 o 4 1 0 5283.50 4260.52 286.73 o 6 1 0 1742.14 1532.34 951.57 o 7 1 0 775.14 -858.26 858.26 o 8 1 0 2397.94 -384.43 688.06 o 9 1 0 4.62 -38.75 82.76 o 11 1 0 681.20 -731.04 1742.35 o 12 1 0 3.04 18.54 115.07 o 0 2 0 18983.32 18734.95 973.21 o 1 2 0 23877.75 24130.65 767.43 o 2 2 0 29424.22 31219.41 2176.33 o 3 2 0 13081.03 12830.48 613.43 o 4 2 0 1158.17 1307.95 68.36 o 5 2 0 9138.43 9812.67 335.28 o 6 2 0 2634.08 2719.62 121.86 o 7 2 0 143.15 141.99 57.46 o 8 2 0 577.70 670.71 103.59 o 9 2 0 770.82 928.85 72.98 o 10 2 0 129.48 167.02 72.06 o 11 2 0 846.51 874.74 133.42 o 1 3 0 66.51 72.76 10.56 o 2 3 0 2957.22 3059.87 106.69 o 3 3 0 193.44 176.24 37.22 o 4 3 0 2018.57 1895.63 75.40 o 5 3 0 4668.89 4276.39 239.80 o 6 3 0 637.34 669.15 51.21 o 7 3 0 5228.05 5434.09 222.59 o 8 3 0 9.18 31.75 58.21 o 9 3 0 656.62 851.16 76.56 o 10 3 0 634.39 593.79 111.50 o 11 3 0 1202.23 1039.19 300.65 o 0 4 0 58.69 63.84 22.96 o 1 4 0 3072.28 3323.66 84.10 o 2 4 0 1647.78 1783.61 44.67 o 3 4 0 1371.79 1547.78 63.07 o 4 4 0 3023.43 2926.48 108.32 o 5 4 0 3061.10 3536.20 182.08 o 6 4 0 99.49 102.20 51.01 o 7 4 0 476.65 601.18 71.81 o 8 4 0 0.52 14.44 65.52 o 9 4 0 7.09 8.54 92.87 o 10 4 0 481.36 527.31 126.22 o 11 4 0 82.19 133.30 142.03 o 1 5 0 632.33 644.33 27.80 o 2 5 0 11.02 6.77 16.64 o 3 5 0 75.57 94.30 22.06 o 4 5 0 907.74 950.39 57.01 o 5 5 0 137.05 147.87 47.37 o 6 5 0 212.64 224.63 68.27 o 7 5 0 81.76 91.12 55.44 o 8 5 0 1412.44 1150.03 108.07 o 9 5 0 1934.67 1662.53 242.17 o 10 5 0 164.83 143.72 116.35 o 0 6 0 100.25 104.37 35.56 o 1 6 0 543.55 640.13 26.72 o 2 6 0 339.32 347.42 23.58 o 3 6 0 3675.62 3632.53 103.55 o 4 6 0 456.25 505.00 33.88 o 5 6 0 1589.76 1435.63 91.59 o 6 6 0 2040.90 1982.97 127.87 o 7 6 0 503.56 432.74 77.58 o 8 6 0 734.99 610.08 111.29 o 9 6 0 1688.64 1503.11 141.84 o 10 6 0 24.72 26.89 122.87 o 1 7 0 476.34 465.41 26.14 o 2 7 0 5192.94 5091.29 120.14 o 3 7 0 129.60 121.12 30.02 o 4 7 0 4578.84 4329.28 182.26 o 5 7 0 15.75 64.41 43.61 o 6 7 0 86.99 96.83 73.44 o 7 7 0 451.55 363.27 89.00 o 8 7 0 967.73 941.31 109.84 o 9 7 0 192.29 142.61 112.15 o 0 8 0 3348.43 3454.48 149.15 o 1 8 0 1353.66 1422.53 46.53 o 2 8 0 58.02 47.52 26.93 o 3 8 0 23.89 30.42 38.62 o 4 8 0 2296.23 2337.54 107.82 o 5 8 0 985.93 865.79 128.30 o 6 8 0 4361.48 3451.63 200.63 o 7 8 0 298.54 300.55 94.38 o 8 8 0 1067.01 970.89 123.30 o 1 9 0 1397.10 1748.02 60.83 o 2 9 0 3078.08 3336.57 101.46 o 3 9 0 501.53 426.32 81.00 o 4 9 0 1964.34 1528.58 245.19 o 5 9 0 883.77 789.16 139.92 o 6 9 0 280.09 229.27 101.45 o 7 9 0 17.61 58.12 152.84 o 0 10 0 272.21 327.85 61.10 o 1 10 0 2118.32 2273.09 76.10 o 2 10 0 1080.01 1065.93 70.61 o 3 10 0 758.33 599.93 96.71 o 4 10 0 1103.39 845.41 115.38 o 5 10 0 1063.41 1134.45 182.54 o 1 11 0 3316.16 3332.22 154.51 o -11 0 1 21.84 -7.27 548.93 o -9 0 1 109.48 68.86 102.08 o -7 0 1 154.61 81.35 130.70 o 1 0 1 24046.12 19571.44 1273.94 o 3 0 1 28030.01 27588.76 1791.00 o 7 0 1 939.72 -900.24 900.24 o 11 0 1 597.40 698.75 132.17 o -12 1 1 254.17 5.17 167.91 o -11 1 1 35.62 -34.44 329.29 o -10 1 1 86.77 115.49 239.30 o -9 1 1 1148.63 975.98 692.37 o -8 1 1 488.79 476.38 306.73 o -6 1 1 2175.84 -279.66 463.49 o -5 1 1 2574.29 -94.29 614.80 o -3 1 1 1813.93 1847.70 67.17 o -1 1 1 5634.47 4866.66 301.37 o 0 1 1 2193.96 2118.46 78.81 o 1 1 1 85.34 112.88 14.10 o 2 1 1 2701.04 2852.20 135.30 o 3 1 1 48.26 144.31 25.42 o 6 1 1 468.90 370.34 146.04 o 7 1 1 1399.78 -587.53 587.53 o 8 1 1 508.69 74.27 693.34 o 9 1 1 581.34 563.18 138.27 o 10 1 1 261.02 386.05 130.00 o 11 1 1 2099.62 3063.66 263.27 o -12 2 1 396.49 300.59 543.19 o -11 2 1 1998.73 -720.71 1464.66 o -10 2 1 838.60 482.80 404.12 o -9 2 1 1218.18 1089.45 373.48 o -8 2 1 2712.50 2637.59 477.31 o -7 2 1 506.86 518.19 46.53 o -6 2 1 1350.41 1496.34 93.66 o -5 2 1 9322.73 9681.08 410.82 o -4 2 1 5051.28 5706.76 195.91 o -3 2 1 87.91 110.13 46.36 o -2 2 1 24184.91 21229.35 1009.64 o -1 2 1 7421.04 7266.55 188.84 o 0 2 1 20811.23 19989.05 559.12 o 1 2 1 55140.12 51233.98 2008.96 o 3 2 1 906.28 906.38 45.99 o 4 2 1 556.72 607.80 34.39 o 5 2 1 115.89 146.82 28.86 o 6 2 1 4747.40 4859.12 174.86 o 7 2 1 253.20 228.15 45.17 o 8 2 1 4013.27 1296.32 790.02 o 9 2 1 2407.66 2342.71 977.52 o 10 2 1 405.60 481.69 77.96 o 11 2 1 57.30 11.90 144.47 o -11 3 1 866.90 -151.98 1103.02 o -10 3 1 40.10 223.67 296.06 o -9 3 1 7783.49 8241.63 621.25 o -8 3 1 1516.29 1803.06 97.14 o -7 3 1 746.73 748.16 64.75 o -6 3 1 1292.28 889.47 110.65 o -5 3 1 5882.58 6234.98 254.00 o -4 3 1 2036.46 2220.42 75.14 o -3 3 1 6465.07 6184.31 211.86 o -2 3 1 24152.83 24615.33 662.80 o -1 3 1 25977.20 28155.57 640.56 o 0 3 1 1985.59 2092.54 50.39 o 1 3 1 8734.71 8702.78 199.45 o 2 3 1 1341.00 1366.61 55.80 o 3 3 1 1980.30 1593.58 88.89 o 4 3 1 3014.17 2721.70 103.03 o 5 3 1 2985.69 2734.72 102.71 o 6 3 1 9.40 84.25 47.20 o 7 3 1 455.34 404.49 74.38 o 8 3 1 24.82 23.66 60.01 o 9 3 1 165.13 266.11 94.51 o 10 3 1 1786.20 1795.97 695.74 o 11 3 1 393.24 629.09 328.56 o -11 4 1 1082.17 913.19 170.39 o -10 4 1 6.50 109.85 176.48 o -9 4 1 773.29 1093.46 121.31 o -8 4 1 1295.88 890.56 100.06 o -7 4 1 6797.81 6756.43 288.33 o -6 4 1 149.30 106.08 56.66 o -5 4 1 6119.66 5971.18 238.49 o -4 4 1 6945.20 6723.39 232.52 o -3 4 1 18506.30 19370.20 653.56 o -2 4 1 96.95 86.38 19.87 o -1 4 1 3723.53 3629.85 85.44 o 0 4 1 3091.54 3200.15 75.90 o 1 4 1 8972.55 9263.11 226.35 o 2 4 1 56.81 63.78 26.61 o 3 4 1 1126.06 841.25 80.08 o 4 4 1 104.97 140.47 33.83 o 5 4 1 10396.83 10561.07 361.25 o 6 4 1 83.71 79.74 63.31 o 8 4 1 42.27 32.95 66.22 o 9 4 1 402.92 526.01 98.81 o 10 4 1 23.18 28.87 121.39 o 11 4 1 778.59 842.96 240.81 o -10 5 1 295.85 241.96 116.15 o -9 5 1 1739.63 1365.95 124.10 o -8 5 1 1145.78 976.36 104.20 o -7 5 1 30.20 -16.04 65.72 o -6 5 1 2858.43 2835.30 127.33 o -5 5 1 8428.89 7930.71 313.98 o -4 5 1 1120.45 1085.94 81.96 o -3 5 1 26341.57 27148.50 613.24 o -2 5 1 51.32 61.36 17.49 o -1 5 1 5650.59 5734.61 133.16 o 0 5 1 3923.74 4177.85 98.70 o 1 5 1 276.65 252.84 19.13 o 2 5 1 596.19 685.96 26.05 o 3 5 1 6968.38 6942.85 239.65 o 4 5 1 406.94 454.89 42.71 o 5 5 1 2236.27 2127.45 114.82 o 6 5 1 2941.12 2644.37 154.77 o 7 5 1 2410.22 2009.61 129.58 o 8 5 1 252.85 262.86 72.78 o 9 5 1 1298.57 1330.35 129.72 o 10 5 1 2.43 15.49 119.88 o -10 6 1 1769.70 1523.15 301.80 o -9 6 1 221.30 219.89 107.82 o -8 6 1 6.89 58.79 77.62 o -7 6 1 814.67 792.51 82.88 o -6 6 1 467.29 486.01 68.95 o -5 6 1 145.67 103.88 57.73 o -4 6 1 16272.89 15325.58 406.33 o -3 6 1 176.38 211.79 22.32 o -2 6 1 654.85 656.18 26.83 o -1 6 1 542.20 543.30 43.45 o 0 6 1 33.61 62.94 19.65 o 1 6 1 3718.74 3927.94 94.56 o 2 6 1 5572.16 5440.10 163.82 o 3 6 1 88.12 55.48 25.52 o 4 6 1 1064.28 996.78 45.53 o 5 6 1 3091.47 2890.57 149.78 o 6 6 1 937.24 855.08 148.78 o 7 6 1 2341.02 2412.13 215.48 o 8 6 1 1754.70 1553.56 276.83 o 9 6 1 699.99 814.21 123.18 o 10 6 1 246.57 380.59 212.68 o -9 7 1 80.50 70.39 107.56 o -8 7 1 1721.39 1545.30 129.09 o -7 7 1 40.64 74.53 78.09 o -6 7 1 3557.76 3010.41 264.35 o -5 7 1 1910.00 1734.60 159.73 o -4 7 1 125.33 124.71 39.79 o -3 7 1 424.39 410.87 28.06 o -2 7 1 1687.20 1761.65 49.74 o -1 7 1 7316.16 7875.58 183.16 o 0 7 1 5662.87 5744.56 134.61 o 1 7 1 2344.67 2378.89 61.46 o 2 7 1 7.41 -0.95 23.38 o 3 7 1 35.40 40.26 31.43 o 4 7 1 389.99 442.93 56.16 o 5 7 1 1012.07 994.45 52.48 o 6 7 1 2038.88 1840.71 128.04 o 7 7 1 51.44 68.83 81.28 o 8 7 1 1.76 68.29 96.64 o 9 7 1 79.10 81.65 108.17 o -8 8 1 43.35 53.13 98.63 o -7 8 1 334.95 230.50 92.86 o -6 8 1 28.30 45.27 95.18 o -5 8 1 114.50 54.39 79.38 o -4 8 1 845.43 853.38 83.21 o -3 8 1 2040.06 1883.78 63.87 o -2 8 1 130.34 134.12 27.94 o -1 8 1 349.80 451.43 57.03 o 0 8 1 129.17 167.53 26.13 o 1 8 1 807.19 887.68 35.40 o 2 8 1 772.66 780.98 36.83 o 3 8 1 1131.36 1161.80 51.99 o 4 8 1 923.70 1015.88 98.81 o 5 8 1 14.97 12.06 83.54 o 6 8 1 529.87 641.78 95.30 o 7 8 1 676.01 623.42 100.84 o 8 8 1 18.06 71.28 106.35 o -7 9 1 22.86 83.52 167.91 o -6 9 1 494.59 378.15 105.48 o -5 9 1 616.27 486.93 133.03 o -4 9 1 47.39 32.94 76.27 o -3 9 1 741.36 617.92 199.12 o -2 9 1 87.84 160.96 39.88 o -1 9 1 2605.34 2468.63 74.95 o 0 9 1 1644.57 1597.57 52.36 o 1 9 1 1899.50 2059.75 95.26 o 2 9 1 175.72 179.63 35.62 o 3 9 1 3.70 24.70 46.02 o 4 9 1 1934.89 1736.76 177.81 o 5 9 1 166.89 75.52 91.37 o 6 9 1 733.27 812.76 118.72 o -5 10 1 188.35 130.93 106.24 o -4 10 1 5.27 -43.96 96.75 o -3 10 1 97.43 53.23 85.80 o -2 10 1 111.93 214.70 54.35 o -1 10 1 6.69 11.45 47.89 o 0 10 1 859.20 902.89 50.52 o 1 10 1 83.02 145.96 45.29 o 2 10 1 112.74 121.58 50.52 o 3 10 1 133.69 145.68 99.18 o 4 10 1 898.42 911.43 183.84 o 5 10 1 8.18 -21.53 172.64 o -1 11 1 8.90 107.31 75.21 o 0 11 1 33.24 32.93 69.99 o 1 11 1 5.88 111.94 116.24 o -12 0 2 66.76 -17.22 127.87 o -10 0 2 7.64 -109.52 327.53 o -4 0 2 2401.62 -217.85 415.89 o -2 0 2 15754.55 14543.28 944.58 o 2 0 2 23144.86 21389.99 1389.75 o 4 0 2 293.51 153.30 220.65 o 6 0 2 2445.17 98.59 667.32 o 8 0 2 21.86 51.06 252.43 o 10 0 2 1399.01 1715.66 168.77 o -12 1 2 131.86 -116.69 644.18 o -11 1 2 86.80 97.33 222.65 o -10 1 2 3662.47 18.94 1262.31 o -9 1 2 690.40 -754.01 754.01 o -8 1 2 162.99 52.34 223.08 o -7 1 2 77.71 79.45 34.80 o -6 1 2 595.93 -312.59 392.83 o -5 1 2 383.20 422.46 65.82 o -3 1 2 3123.62 3073.96 138.71 o -2 1 2 143.20 184.37 30.78 o -1 1 2 984.51 927.34 35.64 o 0 1 2 1935.55 2122.08 140.78 o 1 1 2 4831.12 4388.00 204.12 o 2 1 2 11831.26 11346.35 523.16 o 3 1 2 6025.67 6165.18 259.68 o 4 1 2 714.93 695.17 265.74 o 5 1 2 737.85 822.32 432.80 o 6 1 2 538.32 -465.75 508.65 o 7 1 2 748.57 482.69 369.93 o 8 1 2 1.32 30.44 91.54 o 9 1 2 1128.67 1149.98 735.77 o 10 1 2 24.71 18.89 71.21 o 11 1 2 40.02 -45.09 90.92 o -12 2 2 27.62 35.56 130.06 o -11 2 2 1651.58 -841.69 1132.72 o -10 2 2 265.14 107.62 87.02 o -9 2 2 23.73 2.63 102.00 o -8 2 2 1151.01 1300.73 134.16 o -7 2 2 4557.38 4769.19 202.71 o -6 2 2 5670.14 5632.98 230.86 o -5 2 2 853.42 747.50 42.13 o -4 2 2 12352.40 11916.34 471.68 o -3 2 2 6692.67 6877.57 267.73 o -2 2 2 3119.85 3453.36 101.83 o -1 2 2 7370.53 7482.07 239.92 o 0 2 2 5082.18 5279.76 138.03 o 2 2 2 1775.34 1675.57 61.51 o 3 2 2 6602.97 6670.28 226.47 o 4 2 2 478.58 395.11 28.71 o 5 2 2 4115.04 3909.75 126.86 o 6 2 2 3241.80 3296.07 124.81 o 8 2 2 3099.15 463.68 734.91 o 9 2 2 140.27 192.07 62.66 o 10 2 2 831.74 1059.60 185.31 o 11 2 2 43.23 22.63 95.13 o -11 3 2 65.04 -7.28 228.31 o -10 3 2 28.44 73.28 102.76 o -9 3 2 1538.70 1666.32 483.48 o -8 3 2 1865.13 2069.38 131.87 o -7 3 2 204.94 238.76 45.98 o -6 3 2 13456.93 13313.44 529.52 o -5 3 2 1154.26 1304.91 67.55 o -4 3 2 1399.00 1282.34 64.55 o -3 3 2 4165.67 3803.54 154.97 o -2 3 2 9330.68 9423.19 228.70 o -1 3 2 4461.34 4572.22 105.90 o 0 3 2 37305.41 37569.64 855.58 o 1 3 2 29.55 67.19 12.93 o 2 3 2 395.84 445.63 32.44 o 3 3 2 6740.50 7180.24 287.24 o 4 3 2 2801.66 2469.04 92.59 o 5 3 2 47.23 40.90 36.09 o 6 3 2 14206.02 13649.74 532.72 o 7 3 2 1647.59 1426.77 174.36 o 8 3 2 2.34 38.63 57.91 o 9 3 2 2074.86 1862.94 255.09 o 10 3 2 333.35 372.58 101.42 o 11 3 2 278.20 166.69 139.92 o -11 4 2 3.05 78.09 292.19 o -10 4 2 4655.89 4175.85 242.93 o -9 4 2 162.10 76.33 89.36 o -8 4 2 1114.26 797.62 90.51 o -7 4 2 20.06 26.49 51.25 o -6 4 2 2612.11 3003.82 159.21 o -5 4 2 144.38 179.08 36.55 o -4 4 2 6788.43 6299.49 196.46 o -3 4 2 2405.66 2402.87 65.66 o -2 4 2 11342.08 12144.31 277.72 o -1 4 2 4991.22 5335.36 123.77 o 0 4 2 6381.63 6443.16 149.18 o 1 4 2 463.45 519.74 20.08 o 2 4 2 28246.74 27944.11 941.09 o 3 4 2 1508.96 1658.37 66.78 o 4 4 2 6595.61 6432.31 222.61 o 5 4 2 38.95 59.67 37.73 o 7 4 2 96.22 97.57 57.97 o 8 4 2 2013.74 2351.56 184.05 o 9 4 2 689.03 743.64 108.66 o 10 4 2 3779.29 3830.56 1074.17 o -11 5 2 588.82 651.82 243.68 o -10 5 2 333.06 539.43 119.55 o -9 5 2 377.52 262.97 96.97 o -8 5 2 3828.90 3509.88 214.19 o -7 5 2 2656.36 2413.93 140.56 o -6 5 2 4137.74 3704.48 193.61 o -5 5 2 1746.85 1676.31 101.46 o -4 5 2 2472.12 2566.49 111.50 o -3 5 2 1365.84 1442.61 50.66 o -2 5 2 4689.32 4594.80 107.11 o -1 5 2 2716.37 3066.57 74.18 o 0 5 2 28856.41 30497.01 696.75 o 1 5 2 9063.83 9264.00 212.58 o 2 5 2 1651.47 1860.65 62.72 o 3 5 2 2555.77 2450.07 106.21 o 4 5 2 3836.49 3594.91 150.10 o 5 5 2 3843.64 3819.52 141.94 o 6 5 2 4694.44 4533.00 191.04 o 7 5 2 718.11 842.24 78.91 o 8 5 2 635.77 808.10 83.52 o 9 5 2 41.63 84.79 102.64 o 10 5 2 829.40 516.70 131.23 o -10 6 2 2247.03 1848.35 155.96 o -9 6 2 900.11 910.61 114.10 o -8 6 2 222.90 130.21 81.20 o -7 6 2 1425.41 1373.70 101.28 o -6 6 2 94.84 200.95 64.02 o -5 6 2 923.90 801.22 96.01 o -4 6 2 2056.48 1940.88 66.81 o -3 6 2 463.53 452.36 25.06 o -2 6 2 100.73 107.72 20.26 o -1 6 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