#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210729.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_2210729_Fobs loop_ _publ_author_name 'Hossain, G. M. Golzar' 'Banu, Afroza' 'Amoroso, A. J.' _publ_section_title ; trans-Bis(ethylenediamine)bis(sulfadiazinato)copper(II) ; _journal_coeditor_code NG2098 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2727 _journal_page_last m2729 _journal_volume 62 _journal_year 2006 _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 93.302 _cell_angle_gamma 90.000 _cell_length_a 10.8610 _cell_length_b 10.6329 _cell_length_c 12.5227 _exptl_crystal_F_000 710.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file ng2098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.13 _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 0 563.36 553.39 21.07 o 4 0 0 6998.72 6077.10 206.80 o 6 0 0 160.70 206.93 15.15 o 8 0 0 3250.02 3379.14 499.59 o 10 0 0 555.25 645.99 54.31 o 12 0 0 151.24 218.64 37.62 o 14 0 0 12.05 -1.67 41.96 o 2 1 0 2245.79 2350.58 70.18 o 3 1 0 1835.70 1535.51 61.34 o 4 1 0 436.80 424.64 19.64 o 5 1 0 1280.96 1276.68 40.58 o 6 1 0 545.69 571.89 32.54 o 7 1 0 677.18 678.36 25.39 o 8 1 0 15.98 22.42 6.84 o 9 1 0 659.28 663.75 33.03 o 10 1 0 87.63 84.94 22.65 o 11 1 0 144.79 207.31 28.13 o 12 1 0 240.07 289.46 50.68 o 13 1 0 244.50 259.98 36.66 o 14 1 0 22.34 64.38 32.62 o 0 2 0 1761.41 1667.51 115.76 o 1 2 0 22.47 26.82 4.09 o 2 2 0 7726.43 6966.85 280.20 o 3 2 0 2531.75 2809.23 68.06 o 4 2 0 1701.79 1661.85 91.18 o 5 2 0 2326.61 2614.14 134.35 o 6 2 0 5746.79 5795.70 251.55 o 7 2 0 2165.86 2299.20 142.53 o 8 2 0 305.26 294.41 15.51 o 9 2 0 185.82 153.27 12.69 o 10 2 0 1130.50 1070.34 72.00 o 11 2 0 442.94 560.50 95.76 o 12 2 0 74.21 60.56 38.91 o 13 2 0 43.28 30.65 28.40 o 1 3 0 1134.33 1137.13 30.40 o 2 3 0 1695.38 1908.20 75.50 o 3 3 0 8897.69 8708.75 385.68 o 4 3 0 281.20 208.02 9.21 o 5 3 0 3544.04 3556.71 189.27 o 6 3 0 184.14 177.04 13.22 o 7 3 0 621.96 643.09 31.34 o 8 3 0 10.79 10.14 6.85 o 9 3 0 322.22 332.07 36.95 o 10 3 0 171.89 154.51 23.71 o 11 3 0 725.49 839.68 90.55 o 12 3 0 214.31 198.05 28.88 o 13 3 0 15.92 48.98 23.82 o 0 4 0 1451.39 1615.44 107.21 o 1 4 0 766.34 783.65 33.38 o 2 4 0 6125.32 5864.59 208.67 o 3 4 0 291.58 206.78 12.09 o 4 4 0 1747.78 1620.54 68.35 o 5 4 0 122.05 161.94 13.73 o 6 4 0 147.74 128.05 11.40 o 7 4 0 59.03 52.60 12.75 o 8 4 0 723.74 744.39 76.06 o 9 4 0 339.30 324.68 32.78 o 10 4 0 66.50 89.02 13.22 o 11 4 0 432.51 356.56 34.91 o 12 4 0 16.62 -10.84 16.27 o 13 4 0 155.01 134.26 29.63 o 1 5 0 12.39 27.38 5.37 o 2 5 0 55.52 56.28 5.79 o 3 5 0 2222.58 1969.83 108.80 o 4 5 0 227.43 247.50 13.38 o 5 5 0 2332.37 2408.76 85.72 o 6 5 0 467.94 431.61 15.82 o 7 5 0 2413.79 2354.44 114.50 o 8 5 0 146.12 159.70 11.76 o 9 5 0 446.04 410.31 29.36 o 10 5 0 19.82 24.62 11.57 o 11 5 0 395.34 452.52 36.03 o 12 5 0 132.81 167.64 26.38 o 13 5 0 291.62 238.46 32.25 o 0 6 0 753.03 891.86 73.72 o 1 6 0 659.97 630.54 29.93 o 2 6 0 4117.54 4236.60 174.76 o 3 6 0 356.10 417.65 14.74 o 4 6 0 894.93 884.50 38.17 o 5 6 0 0.33 -5.07 5.83 o 6 6 0 1515.56 1497.90 91.52 o 7 6 0 67.16 59.70 7.95 o 8 6 0 501.75 519.04 51.38 o 9 6 0 389.03 343.84 23.55 o 10 6 0 313.88 252.03 21.84 o 11 6 0 173.27 159.48 23.66 o 12 6 0 12.29 9.58 23.27 o 1 7 0 2276.71 2573.98 96.90 o 2 7 0 477.70 430.91 20.79 o 3 7 0 711.28 708.01 29.51 o 4 7 0 544.90 527.71 38.31 o 5 7 0 573.55 485.92 31.42 o 6 7 0 561.53 523.96 20.92 o 7 7 0 83.11 99.03 17.35 o 8 7 0 1.28 2.24 6.03 o 9 7 0 30.63 60.75 14.01 o 10 7 0 43.74 30.72 22.52 o 11 7 0 88.93 84.44 28.78 o 12 7 0 69.83 105.99 26.52 o 0 8 0 1791.30 2044.04 156.20 o 1 8 0 30.05 50.08 4.73 o 2 8 0 3129.76 3138.68 127.41 o 3 8 0 814.79 845.62 50.90 o 4 8 0 442.76 443.37 27.94 o 5 8 0 1533.89 1501.58 77.07 o 6 8 0 200.52 144.73 10.57 o 7 8 0 109.72 83.95 13.12 o 8 8 0 87.46 104.21 15.63 o 9 8 0 181.41 168.90 21.49 o 10 8 0 279.31 266.14 27.21 o 11 8 0 136.65 191.36 35.95 o 1 9 0 275.06 261.36 17.71 o 2 9 0 308.64 314.58 11.28 o 3 9 0 97.33 100.02 5.96 o 4 9 0 232.60 247.96 10.61 o 5 9 0 913.00 878.61 50.08 o 6 9 0 212.38 217.57 17.01 o 7 9 0 42.79 10.28 11.74 o 8 9 0 4.01 13.49 9.98 o 9 9 0 376.98 410.76 34.64 o 10 9 0 0.16 -15.02 25.94 o 0 10 0 3311.21 3578.32 356.83 o 1 10 0 19.42 33.65 3.98 o 2 10 0 58.03 59.12 8.84 o 3 10 0 350.19 358.93 85.67 o 4 10 0 313.49 299.28 19.98 o 5 10 0 13.42 43.76 14.93 o 6 10 0 104.16 89.41 17.48 o 7 10 0 97.28 73.52 15.60 o 8 10 0 415.18 328.28 30.56 o 9 10 0 3.61 -4.17 15.02 o 1 11 0 233.08 174.77 22.28 o 2 11 0 9.22 10.22 3.56 o 3 11 0 549.58 569.08 46.84 o 4 11 0 8.59 6.76 6.50 o 5 11 0 110.22 112.70 14.94 o 6 11 0 32.73 26.66 9.52 o 7 11 0 307.31 310.72 20.33 o 8 11 0 10.10 0.83 17.68 o 0 12 0 26.86 -27.61 27.61 o 1 12 0 14.34 84.93 46.30 o 2 12 0 551.80 522.74 45.71 o 3 12 0 155.49 163.96 27.69 o 4 12 0 3.13 -3.18 9.97 o 5 12 0 18.42 14.27 10.80 o 6 12 0 323.17 326.97 34.66 o 1 13 0 5.19 35.04 24.94 o 2 13 0 14.42 -36.54 36.54 o 3 13 0 277.35 232.57 44.96 o 4 13 0 11.12 -25.86 37.62 o -13 0 1 187.62 179.60 40.29 o -11 0 1 585.30 668.18 68.65 o -9 0 1 257.82 296.52 23.19 o -7 0 1 10014.12 11145.59 494.46 o -5 0 1 3625.40 3580.06 264.73 o -3 0 1 5835.60 6199.20 224.44 o 3 0 1 22159.57 21937.23 762.53 o 5 0 1 13264.95 13406.50 383.67 o 7 0 1 810.87 770.28 43.59 o 9 0 1 558.38 539.40 75.95 o 11 0 1 25.00 9.18 25.03 o 13 0 1 542.74 595.61 66.23 o -14 1 1 80.05 110.00 32.36 o -13 1 1 172.03 158.34 36.70 o -12 1 1 522.43 539.52 53.39 o -11 1 1 243.83 292.01 31.88 o -10 1 1 77.03 91.05 17.20 o -9 1 1 1288.09 1237.44 93.07 o -8 1 1 554.07 519.91 39.73 o -7 1 1 700.56 669.33 37.50 o -6 1 1 1196.89 1149.61 91.31 o -5 1 1 1367.92 1306.79 71.66 o -4 1 1 3386.16 3100.31 130.23 o -3 1 1 3014.09 3594.51 142.26 o -2 1 1 203.96 240.33 8.68 o -1 1 1 3091.29 3353.41 122.49 o 1 1 1 6183.49 5584.82 126.86 o 2 1 1 1002.47 964.81 23.79 o 3 1 1 880.02 941.60 23.46 o 4 1 1 7493.60 7232.20 150.33 o 5 1 1 164.74 160.74 8.97 o 6 1 1 1086.01 1199.77 37.27 o 7 1 1 95.62 77.56 8.04 o 8 1 1 1664.29 1483.16 56.66 o 9 1 1 79.82 61.55 10.95 o 10 1 1 209.77 205.71 31.97 o 11 1 1 46.27 56.47 20.19 o 12 1 1 241.34 225.71 28.18 o 13 1 1 27.73 31.62 18.92 o -13 2 1 5.47 39.22 28.90 o -12 2 1 93.62 140.46 39.71 o -11 2 1 534.38 588.34 45.66 o -10 2 1 73.46 80.00 31.14 o -9 2 1 705.32 639.69 73.25 o -8 2 1 1182.46 1125.81 53.33 o -7 2 1 1006.97 980.29 31.83 o -6 2 1 182.64 194.58 11.58 o -5 2 1 1354.37 1180.11 82.53 o -4 2 1 2303.24 2183.14 77.86 o -3 2 1 3586.65 3880.69 218.39 o -2 2 1 12647.03 12438.46 385.59 o -1 2 1 25322.87 29512.39 1309.92 o 0 2 1 7153.34 7480.05 473.68 o 1 2 1 2576.33 2630.82 343.58 o 2 2 1 1879.11 2183.41 136.76 o 3 2 1 5802.60 4967.57 108.73 o 4 2 1 121.05 117.19 6.82 o 5 2 1 7.54 2.52 4.26 o 6 2 1 190.95 146.76 16.12 o 7 2 1 1351.79 1279.61 88.44 o 8 2 1 454.95 498.69 39.40 o 9 2 1 8.22 16.61 7.09 o 10 2 1 11.20 12.03 10.36 o 11 2 1 243.45 294.30 34.70 o 12 2 1 11.17 29.16 16.12 o 13 2 1 70.15 84.15 25.94 o -13 3 1 17.32 32.23 19.48 o -12 3 1 17.74 17.95 15.65 o -11 3 1 58.52 64.48 19.64 o -10 3 1 1776.39 1831.85 210.52 o -9 3 1 71.19 94.31 15.72 o -8 3 1 695.86 660.11 55.87 o -7 3 1 1052.65 1030.64 28.91 o -6 3 1 1534.81 1549.25 48.60 o -5 3 1 707.05 690.02 39.14 o -4 3 1 3326.89 3118.96 156.38 o -3 3 1 113.51 212.48 8.19 o -2 3 1 4298.66 4420.64 147.76 o -1 3 1 6012.56 5148.32 125.36 o 0 3 1 1318.95 1360.02 61.99 o 1 3 1 6331.90 6170.46 289.91 o 2 3 1 8701.96 8775.36 577.83 o 3 3 1 30.13 14.82 3.20 o 4 3 1 932.00 1030.11 54.72 o 5 3 1 65.02 114.09 7.34 o 6 3 1 1127.99 1049.56 52.06 o 7 3 1 331.13 269.82 23.47 o 8 3 1 79.98 88.49 10.21 o 9 3 1 117.26 68.38 11.22 o 10 3 1 556.31 523.15 47.12 o 11 3 1 10.11 24.40 14.75 o 12 3 1 6.78 -0.85 23.06 o 13 3 1 42.80 60.21 29.40 o -13 4 1 41.06 41.81 19.52 o -12 4 1 13.43 15.86 28.82 o -11 4 1 9.93 -15.13 15.13 o -10 4 1 180.30 185.15 18.16 o -9 4 1 1006.54 1015.85 46.63 o -8 4 1 614.23 605.25 70.52 o -7 4 1 390.69 314.48 28.44 o -6 4 1 2.43 4.81 4.99 o -5 4 1 2166.77 2035.55 46.74 o -4 4 1 711.98 714.55 24.89 o -3 4 1 6088.58 6659.65 292.93 o -2 4 1 276.63 339.01 8.72 o -1 4 1 3882.22 4008.16 177.58 o 0 4 1 167.21 219.15 12.65 o 1 4 1 4284.37 4292.16 211.53 o 2 4 1 10.54 24.19 3.71 o 3 4 1 2672.84 2836.45 132.71 o 4 4 1 344.22 376.80 13.44 o 5 4 1 306.03 334.50 15.82 o 6 4 1 253.52 262.69 26.09 o 7 4 1 5.14 21.14 6.65 o 8 4 1 44.56 43.56 8.34 o 9 4 1 321.24 290.13 24.62 o 10 4 1 0.11 11.62 11.00 o 11 4 1 9.31 40.44 19.52 o 12 4 1 195.00 194.69 26.14 o 13 4 1 223.34 229.53 33.33 o -13 5 1 34.97 50.00 34.58 o -12 5 1 1468.31 1821.97 123.88 o -11 5 1 5.32 36.11 25.94 o -10 5 1 97.15 100.60 19.17 o -9 5 1 32.48 40.29 9.56 o -8 5 1 364.66 381.34 26.40 o -7 5 1 330.01 306.39 21.75 o -6 5 1 454.61 450.45 22.66 o -5 5 1 126.02 112.74 8.39 o -4 5 1 2436.69 2567.45 109.80 o -3 5 1 210.45 236.77 18.68 o -2 5 1 222.39 223.56 15.09 o -1 5 1 1902.11 2245.94 99.77 o 0 5 1 3616.16 3698.06 121.63 o 1 5 1 1254.67 1349.28 62.29 o 2 5 1 2623.74 2443.81 212.88 o 3 5 1 865.91 882.32 43.26 o 4 5 1 6423.83 6890.55 340.53 o 5 5 1 47.35 65.12 5.87 o 6 5 1 25.00 30.97 6.19 o 7 5 1 825.09 777.96 38.95 o 8 5 1 154.08 133.92 12.98 o 9 5 1 22.94 33.53 13.57 o 10 5 1 1.12 7.00 10.56 o 11 5 1 7.70 -14.20 14.20 o 12 5 1 619.94 567.75 82.58 o 13 5 1 1.00 27.93 38.46 o -12 6 1 18.45 33.30 25.54 o -11 6 1 316.95 361.63 34.92 o -10 6 1 213.36 158.32 20.31 o -9 6 1 1043.21 1143.42 48.28 o -8 6 1 0.17 5.77 7.14 o -7 6 1 223.83 224.93 13.07 o -6 6 1 127.18 93.13 9.17 o -5 6 1 789.08 738.28 47.01 o -4 6 1 109.07 110.97 7.79 o -3 6 1 1392.14 1397.60 45.24 o -2 6 1 438.62 415.33 20.48 o -1 6 1 1525.70 1709.05 100.18 o 0 6 1 7.76 8.28 1.93 o 1 6 1 1067.62 949.58 45.27 o 2 6 1 166.04 148.45 13.09 o 3 6 1 1944.73 1910.97 74.31 o 4 6 1 616.62 580.60 26.06 o 5 6 1 37.92 51.37 6.07 o 6 6 1 142.00 135.17 10.32 o 7 6 1 648.95 690.39 45.31 o 8 6 1 80.65 100.96 10.66 o 9 6 1 98.09 100.22 13.33 o 10 6 1 249.53 246.23 21.13 o 11 6 1 194.70 199.07 23.08 o 12 6 1 117.15 132.80 33.95 o -12 7 1 7.51 21.79 40.42 o -11 7 1 19.02 27.61 23.24 o -10 7 1 737.05 784.69 122.37 o -9 7 1 0.21 11.96 14.84 o -8 7 1 1.40 7.44 8.16 o -7 7 1 216.55 256.69 25.92 o -6 7 1 1949.35 1917.21 73.54 o -5 7 1 41.55 37.32 8.31 o -4 7 1 12.00 19.08 5.57 o -3 7 1 13.36 9.98 3.63 o -2 7 1 2041.09 2142.91 130.97 o -1 7 1 499.83 460.18 24.90 o 0 7 1 80.57 101.79 4.42 o 1 7 1 54.55 46.63 3.15 o 2 7 1 2470.95 2482.20 132.31 o 3 7 1 27.85 24.55 5.59 o 4 7 1 4.25 -0.68 3.40 o 5 7 1 14.15 25.07 6.66 o 6 7 1 2866.18 3047.68 196.67 o 7 7 1 126.61 82.75 12.92 o 8 7 1 9.53 24.13 9.60 o 9 7 1 31.82 15.40 9.77 o 10 7 1 978.07 876.07 114.45 o 11 7 1 167.16 111.34 21.53 o 12 7 1 2.13 -1.49 32.07 o -11 8 1 82.35 139.56 28.70 o -10 8 1 0.85 -30.78 30.78 o -9 8 1 290.58 329.09 27.64 o -8 8 1 3.68 -10.24 10.24 o -7 8 1 343.19 355.93 23.18 o -6 8 1 255.30 255.26 14.97 o -5 8 1 999.76 868.78 42.44 o -4 8 1 36.15 40.45 5.12 o -3 8 1 1240.12 1258.53 63.94 o -2 8 1 1230.72 1182.46 30.48 o -1 8 1 1624.50 1585.67 51.55 o 0 8 1 244.02 233.86 16.97 o 1 8 1 69.12 77.39 4.70 o 2 8 1 59.43 85.07 13.29 o 3 8 1 929.01 541.81 231.82 o 4 8 1 64.13 100.65 7.50 o 5 8 1 203.17 193.96 10.30 o 6 8 1 99.09 99.85 8.48 o 7 8 1 245.09 224.33 24.56 o 8 8 1 321.36 285.53 47.34 o 9 8 1 119.90 166.40 23.61 o 10 8 1 253.92 287.75 40.04 o 11 8 1 7.46 8.69 18.55 o -10 9 1 1.69 32.37 20.02 o -9 9 1 43.20 39.29 16.68 o -8 9 1 571.79 557.03 33.69 o -7 9 1 131.71 162.96 23.40 o -6 9 1 58.17 50.22 9.39 o -5 9 1 17.45 29.22 7.83 o -4 9 1 908.82 914.17 34.69 o -3 9 1 97.62 86.92 10.27 o -2 9 1 1.93 11.18 3.50 o -1 9 1 1157.22 1195.28 54.07 o 0 9 1 1327.90 1337.89 50.49 o 1 9 1 454.22 558.20 35.10 o 2 9 1 40.50 64.68 14.37 o 3 9 1 528.59 478.18 20.94 o 4 9 1 864.86 478.99 246.55 o 5 9 1 7.11 12.14 5.29 o 6 9 1 226.70 191.02 14.94 o 7 9 1 5.66 -4.62 6.95 o 8 9 1 424.39 431.99 39.12 o 9 9 1 133.22 144.88 42.29 o 10 9 1 26.96 57.71 20.51 o -9 10 1 125.42 130.80 29.70 o -8 10 1 2.66 32.37 16.77 o -7 10 1 847.02 748.10 71.07 o -6 10 1 8.15 15.02 14.10 o -5 10 1 51.62 49.04 8.40 o -4 10 1 56.02 33.31 8.77 o -3 10 1 176.45 175.47 8.92 o -2 10 1 16.98 11.58 3.91 o -1 10 1 1096.92 1215.22 61.30 o 0 10 1 300.53 385.06 32.33 o 1 10 1 1527.82 1617.93 81.54 o 2 10 1 0.61 9.66 6.71 o 3 10 1 458.06 439.64 40.41 o 4 10 1 320.81 280.04 23.44 o 5 10 1 454.37 327.14 90.08 o 6 10 1 4.51 8.19 7.55 o 7 10 1 285.29 270.11 25.26 o 8 10 1 31.02 44.59 15.44 o 9 10 1 177.87 177.59 28.95 o -7 11 1 145.54 140.23 20.52 o -6 11 1 459.09 563.31 120.08 o -5 11 1 78.99 50.62 20.44 o -4 11 1 236.68 177.44 29.45 o -3 11 1 200.54 149.07 18.63 o -2 11 1 406.84 406.90 23.17 o -1 11 1 91.31 88.93 13.30 o 0 11 1 188.82 144.60 10.13 o 1 11 1 0.52 5.80 6.00 o 2 11 1 413.79 420.25 41.62 o 3 11 1 66.57 41.59 12.26 o 4 11 1 262.00 235.95 42.70 o 5 11 1 0.34 0.79 6.91 o 6 11 1 17.02 33.67 17.94 o 7 11 1 9.66 6.81 10.42 o 8 11 1 72.49 41.66 23.74 o -6 12 1 15.10 34.21 14.94 o -5 12 1 244.24 240.86 41.00 o -4 12 1 1.51 5.54 11.64 o -3 12 1 80.88 51.89 24.15 o -2 12 1 15.65 9.64 7.02 o -1 12 1 217.44 174.83 38.04 o 0 12 1 0.02 -4.22 7.68 o 1 12 1 31.63 34.85 8.84 o 2 12 1 107.19 108.86 31.74 o 3 12 1 438.92 487.43 42.42 o 4 12 1 0.73 7.88 8.64 o 5 12 1 40.62 70.78 17.40 o 6 12 1 42.24 55.20 19.60 o -4 13 1 196.65 270.11 59.81 o -3 13 1 26.43 53.39 29.11 o -2 13 1 5.99 13.26 39.12 o -1 13 1 37.30 0.00 8.34 o 0 13 1 3.39 -20.75 20.75 o 1 13 1 133.24 143.53 34.64 o 2 13 1 285.88 204.38 54.47 o 3 13 1 0.52 -2.50 11.76 o 4 13 1 295.42 337.85 33.66 o -14 0 2 15.60 47.63 30.70 o -12 0 2 557.56 616.96 83.25 o -10 0 2 55.44 58.56 19.85 o -8 0 2 3375.43 3216.00 345.85 o -6 0 2 672.30 744.21 31.20 o -4 0 2 637.78 389.00 19.71 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