#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204360.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_2204360_Fobs loop_ _publ_author_name 'Li, Yan-Ping' 'Yang, Pin' 'Huang, Zi-Xiang' 'Xie, Fu-Xin' _publ_section_title ; [\m-N,N'-Bis(2-aminoethyl)ethanediamido(2--)-\k^6^N,N',O:O',N'',N''']bis[(1H-imidazole-\kN^3^)copper(II)] diperchlorate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1425 _journal_page_last m1427 _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 114.741 _cell_angle_gamma 90.000 _cell_length_a 8.7884 _cell_length_b 13.7648 _cell_length_c 10.2773 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8120 _[local]_cod_data_source_file lh6262Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.44 _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 0 611.06 627.44 5.37 o 4 0 0 8808.49 9213.92 30.57 o 6 0 0 3535.00 3252.97 21.85 o 8 0 0 45.29 44.74 4.03 o 3 1 0 221.82 248.19 4.00 o 4 1 0 186.76 249.19 4.82 o 5 1 0 2691.52 2701.42 17.77 o 6 1 0 935.90 890.61 11.29 o 7 1 0 13.20 23.82 3.09 o 8 1 0 80.06 76.45 4.58 o 9 1 0 313.63 268.19 8.64 o 2 2 0 105.62 129.87 2.61 o 4 2 0 373.37 397.90 6.02 o 5 2 0 1747.99 1846.61 14.75 o 6 2 0 256.90 222.77 5.98 o 7 2 0 827.31 750.56 11.63 o 8 2 0 78.90 74.07 4.91 o 9 2 0 554.81 559.85 11.95 o 2 3 0 1882.25 2176.15 11.04 o 3 3 0 2846.14 2798.68 14.62 o 4 3 0 190.83 229.22 4.77 o 5 3 0 3.68 3.58 0.99 o 6 3 0 691.85 675.73 10.06 o 7 3 0 110.83 96.77 4.69 o 8 3 0 942.43 926.89 14.21 o 9 3 0 363.53 342.01 9.75 o 3 4 0 1662.32 1663.74 11.60 o 4 4 0 1496.24 1460.39 12.20 o 5 4 0 1489.85 1478.50 13.84 o 6 4 0 5924.19 6083.86 31.51 o 7 4 0 34.64 35.85 3.59 o 8 4 0 3.28 -3.09 3.09 o 9 4 0 173.53 178.72 7.29 o 3 5 0 2719.51 2984.11 16.56 o 4 5 0 9.72 15.71 1.99 o 5 5 0 855.07 800.98 10.38 o 6 5 0 63.07 58.89 3.97 o 7 5 0 407.22 409.79 9.16 o 8 5 0 488.74 477.78 10.83 o 9 5 0 352.52 354.22 10.03 o 0 6 0 3164.57 3146.42 15.78 o 1 6 0 2599.94 2630.99 15.12 o 2 6 0 7176.85 7481.04 26.31 o 3 6 0 2786.53 2941.67 17.20 o 4 6 0 360.77 351.21 6.56 o 5 6 0 423.49 449.78 8.12 o 6 6 0 151.95 159.92 5.58 o 7 6 0 462.72 452.35 9.78 o 8 6 0 776.80 762.35 13.49 o 9 6 0 108.84 96.01 5.91 o 1 7 0 306.72 265.20 5.23 o 2 7 0 338.52 327.94 5.56 o 3 7 0 441.52 527.60 7.69 o 4 7 0 513.88 493.32 8.08 o 5 7 0 167.94 202.92 5.70 o 6 7 0 298.54 349.89 8.09 o 7 7 0 462.66 450.97 10.11 o 8 7 0 318.30 312.02 8.92 o 0 8 0 4016.12 3791.67 20.58 o 1 8 0 7632.84 7167.41 30.03 o 2 8 0 237.70 236.98 5.16 o 3 8 0 2449.95 2464.86 17.43 o 4 8 0 1485.93 1447.18 14.31 o 5 8 0 1286.21 1368.10 15.01 o 6 8 0 197.98 200.55 6.75 o 7 8 0 1416.96 1459.07 18.02 o 8 8 0 1.40 4.47 2.04 o 1 9 0 400.86 403.72 7.23 o 2 9 0 152.20 175.89 5.14 o 3 9 0 196.01 153.21 4.87 o 4 9 0 1209.56 1268.94 13.98 o 5 9 0 117.00 104.40 4.81 o 6 9 0 226.79 222.25 6.92 o 7 9 0 620.85 617.62 12.07 o 8 9 0 43.93 55.93 5.02 o 0 10 0 417.68 415.14 7.68 o 1 10 0 0.03 2.04 1.16 o 2 10 0 3818.18 3636.89 25.66 o 3 10 0 229.08 232.38 6.09 o 4 10 0 1469.42 1493.20 15.78 o 5 10 0 2.05 1.60 2.81 o 6 10 0 276.30 269.56 8.08 o 7 10 0 11.67 15.71 3.75 o 1 11 0 1643.98 1641.35 16.15 o 2 11 0 51.51 53.03 3.59 o 3 11 0 108.54 104.89 4.47 o 4 11 0 35.65 46.17 3.53 o 5 11 0 21.22 20.24 3.47 o 6 11 0 358.07 350.09 9.31 o 7 11 0 351.60 383.74 10.36 o 0 12 0 381.94 363.24 8.22 o 1 12 0 2838.27 2831.47 22.86 o 2 12 0 75.54 72.20 4.47 o 3 12 0 22.58 20.18 2.70 o 4 12 0 53.01 68.14 4.19 o 5 12 0 2822.23 2751.56 25.05 o 6 12 0 3.64 3.91 2.15 o 1 13 0 248.24 243.23 7.36 o 2 13 0 53.94 55.06 4.25 o 3 13 0 28.44 24.21 3.58 o 4 13 0 300.92 316.65 8.58 o 5 13 0 50.48 52.68 5.24 o 6 13 0 74.70 72.34 5.35 o 0 14 0 26.99 38.55 3.75 o 1 14 0 261.00 260.77 7.86 o 2 14 0 1039.83 1014.44 15.63 o 3 14 0 4.84 9.04 2.70 o 4 14 0 599.70 617.16 12.01 o 5 14 0 155.94 150.10 7.13 o 1 15 0 41.53 57.42 4.58 o 2 15 0 166.81 175.56 7.07 o 3 15 0 57.17 61.74 5.68 o 4 15 0 280.04 261.54 8.52 o 0 16 0 403.03 423.41 10.98 o 1 16 0 390.97 372.33 10.59 o 2 16 0 96.74 104.38 6.24 o 3 16 0 21.22 15.33 4.03 o -9 0 1 3.94 13.18 3.20 o -7 0 1 1900.04 1874.67 17.35 o -3 0 1 2105.89 2142.05 11.17 o 3 0 1 365.59 403.85 5.64 o 5 0 1 7821.32 7674.11 33.09 o 7 0 1 1189.74 1179.20 15.13 o 9 0 1 1.53 5.62 2.76 o -10 1 1 189.59 193.00 7.85 o -9 1 1 102.96 100.21 5.47 o -8 1 1 89.13 85.52 4.58 o -7 1 1 2503.69 2494.18 20.07 o -6 1 1 1148.18 1152.34 12.31 o -5 1 1 64.40 61.79 2.82 o -2 1 1 706.55 680.98 5.01 o -1 1 1 1384.61 1548.95 6.00 o 1 1 1 1014.88 1199.71 6.79 o 2 1 1 8.09 14.50 1.27 o 3 1 1 311.34 365.98 5.35 o 4 1 1 2645.62 2633.39 16.58 o 5 1 1 3.30 0.55 1.98 o 6 1 1 281.47 276.20 6.87 o 7 1 1 1531.10 1493.35 16.91 o 8 1 1 38.82 41.76 3.92 o 9 1 1 185.61 177.64 7.46 o -10 2 1 362.43 353.50 10.42 o -9 2 1 120.60 117.46 6.02 o -8 2 1 1381.60 1344.29 16.40 o -7 2 1 73.52 68.34 4.03 o -6 2 1 835.71 806.64 10.32 o -5 2 1 50.37 52.49 2.76 o -3 2 1 1518.71 1426.44 9.35 o 0 2 1 2508.16 2403.79 128.35 o 1 2 1 1672.63 1842.22 9.39 o 3 2 1 3.36 6.73 1.60 o 4 2 1 1839.13 1786.11 13.75 o 5 2 1 23.68 37.56 2.92 o 6 2 1 26.67 26.80 2.76 o 7 2 1 1.32 -2.43 2.43 o 8 2 1 975.85 940.06 14.77 o 9 2 1 269.90 237.50 8.41 o -10 3 1 334.30 302.52 9.58 o -9 3 1 92.68 102.62 5.41 o -8 3 1 15.17 18.58 3.14 o -7 3 1 992.16 947.24 12.68 o -6 3 1 84.31 75.16 3.81 o -5 3 1 173.14 212.14 4.93 o -4 3 1 1646.22 1726.80 12.25 o -3 3 1 635.53 715.81 6.77 o -2 3 1 2431.87 2892.50 12.19 o -1 3 1 4270.59 4109.18 14.38 o 0 3 1 202.86 235.75 13.62 o 2 3 1 33.27 49.79 2.10 o 3 3 1 2289.86 2277.67 14.22 o 4 3 1 1756.32 1695.91 13.70 o 5 3 1 76.85 88.90 3.75 o 6 3 1 9.46 13.18 2.54 o 7 3 1 897.21 879.86 13.43 o 8 3 1 9.36 10.42 3.03 o 9 3 1 262.20 248.09 8.63 o -9 4 1 121.35 117.52 6.13 o -8 4 1 55.53 59.31 4.52 o -7 4 1 989.73 1024.99 13.18 o -6 4 1 1573.40 1593.33 15.01 o -5 4 1 1782.74 1762.96 14.29 o -4 4 1 3292.96 3299.10 17.64 o -3 4 1 7455.89 8132.09 25.84 o -2 4 1 3159.43 3476.92 14.55 o -1 4 1 5990.31 5720.66 19.92 o 0 4 1 3315.91 3180.77 85.30 o 2 4 1 2053.08 2237.66 13.29 o 3 4 1 270.86 231.65 4.72 o 4 4 1 1524.39 1581.76 13.55 o 5 4 1 1598.44 1661.53 15.32 o 6 4 1 366.01 368.74 8.05 o 7 4 1 550.38 545.97 10.46 o 8 4 1 310.72 309.26 9.08 o 9 4 1 19.69 15.33 4.03 o -9 5 1 10.04 14.72 3.31 o -8 5 1 497.74 504.85 10.56 o -7 5 1 63.78 74.01 4.47 o -6 5 1 756.32 746.07 10.57 o -5 5 1 20.18 19.25 2.26 o -4 5 1 12.03 14.89 1.87 o -3 5 1 742.31 904.33 8.51 o -2 5 1 5.64 10.48 1.76 o -1 5 1 2845.19 2543.66 14.46 o 0 5 1 3.32 7.00 2.34 o 2 5 1 1440.16 1447.04 11.35 o 3 5 1 613.54 674.80 8.41 o 4 5 1 845.21 812.25 10.06 o 5 5 1 133.72 150.46 5.03 o 6 5 1 508.10 501.22 9.40 o 7 5 1 535.22 524.44 10.84 o 8 5 1 841.04 853.73 14.57 o 9 5 1 71.61 68.20 5.68 o -9 6 1 549.23 562.53 12.00 o -8 6 1 1165.68 1168.06 16.10 o -7 6 1 704.44 661.23 11.16 o -6 6 1 207.52 274.50 6.53 o -5 6 1 1826.20 1884.86 15.62 o -4 6 1 1534.44 1566.93 12.97 o -3 6 1 7941.62 8465.26 29.44 o -2 6 1 3533.43 3730.06 17.90 o -1 6 1 3089.91 2958.36 16.97 o 0 6 1 177.45 169.07 6.63 o 1 6 1 312.41 278.04 4.90 o 2 6 1 4445.59 4500.65 22.36 o 3 6 1 2017.38 2073.52 15.57 o 4 6 1 914.42 928.35 11.13 o 5 6 1 29.88 36.51 3.09 o 6 6 1 4.89 8.55 2.26 o 7 6 1 594.75 557.15 11.24 o 8 6 1 131.96 150.45 6.68 o -9 7 1 92.86 74.24 5.63 o -8 7 1 37.80 52.68 4.74 o -7 7 1 668.47 680.83 11.81 o -6 7 1 288.52 287.26 7.20 o -5 7 1 129.90 131.43 4.59 o -4 7 1 14.56 7.11 1.71 o -3 7 1 83.60 62.53 2.82 o -2 7 1 150.65 175.64 4.37 o -1 7 1 36.18 52.09 2.92 o 0 7 1 192.39 204.05 5.74 o 1 7 1 684.68 711.43 8.03 o 2 7 1 2201.51 2616.68 17.81 o 3 7 1 1179.80 1181.51 12.29 o 4 7 1 315.19 341.85 7.21 o 5 7 1 163.03 146.47 5.31 o 6 7 1 31.95 32.16 3.53 o 7 7 1 1113.81 1077.27 15.75 o 8 7 1 179.78 171.05 7.30 o -8 8 1 244.50 225.50 7.91 o -7 8 1 74.87 71.97 4.75 o -6 8 1 1563.53 1600.50 16.92 o -5 8 1 596.02 623.84 9.76 o -4 8 1 2701.25 2669.65 18.50 o -3 8 1 138.62 133.94 4.31 o -2 8 1 4944.47 5071.48 25.47 o -1 8 1 454.30 474.51 7.64 o 0 8 1 4119.55 3764.40 50.11 o 1 8 1 349.86 343.28 6.06 o 2 8 1 5303.65 5601.18 29.28 o 3 8 1 702.52 711.14 10.07 o 4 8 1 202.45 182.30 5.65 o 5 8 1 220.76 228.84 6.75 o 6 8 1 2226.32 2209.71 21.58 o 7 8 1 3.56 -0.72 3.14 o 8 8 1 11.66 13.78 3.80 o -8 9 1 437.96 451.07 11.09 o -7 9 1 329.88 318.63 8.75 o -6 9 1 238.78 236.04 7.19 o -5 9 1 289.24 323.22 7.43 o -4 9 1 25.38 19.14 2.92 o -3 9 1 15.42 21.01 2.43 o -2 9 1 690.87 707.88 10.13 o -1 9 1 1573.58 1507.83 14.51 o 0 9 1 7.09 14.19 3.03 o 1 9 1 125.73 102.50 3.65 o 2 9 1 1095.99 1143.02 13.60 o 3 9 1 870.60 819.06 11.38 o 4 9 1 27.33 27.85 3.20 o 5 9 1 174.04 180.85 6.25 o 6 9 1 756.44 757.78 13.05 o 7 9 1 9.52 13.56 3.53 o -8 10 1 90.57 96.76 5.80 o -7 10 1 560.33 544.81 11.45 o -6 10 1 75.64 78.21 4.64 o -5 10 1 640.59 663.48 10.76 o -4 10 1 4.30 5.29 1.38 o -3 10 1 4232.40 4098.09 25.06 o -2 10 1 251.81 216.49 6.37 o -1 10 1 1080.48 1092.79 12.91 o 0 10 1 67.38 62.69 5.08 o 1 10 1 1082.01 1029.04 11.67 o 2 10 1 181.06 209.57 6.03 o 3 10 1 3653.62 3602.30 25.57 o 4 10 1 230.32 248.01 7.14 o 5 10 1 31.78 23.05 3.81 o 6 10 1 175.23 181.24 7.19 o 7 10 1 70.03 72.62 5.63 o -7 11 1 60.81 49.77 4.63 o -6 11 1 37.81 46.61 4.08 o -5 11 1 104.05 107.79 4.91 o -4 11 1 248.98 262.58 6.86 o -3 11 1 62.38 56.40 3.92 o -2 11 1 251.76 268.91 7.48 o -1 11 1 110.14 118.77 4.86 o 0 11 1 160.46 184.35 6.94 o 1 11 1 130.90 136.72 4.86 o 2 11 1 737.74 774.23 11.23 o 3 11 1 3.07 10.25 2.65 o 4 11 1 16.58 9.21 2.10 o 5 11 1 1150.95 1109.53 15.93 o 6 11 1 231.29 214.11 7.96 o 7 11 1 29.64 32.65 4.74 o -7 12 1 42.40 31.77 4.52 o -6 12 1 1540.74 1554.55 19.16 o -5 12 1 40.87 51.41 4.08 o -4 12 1 231.42 228.58 7.08 o -3 12 1 139.25 141.62 5.75 o -2 12 1 566.30 571.23 11.08 o -1 12 1 176.53 156.39 6.14 o 0 12 1 4948.78 4563.80 20.45 o 1 12 1 107.31 104.72 4.75 o 2 12 1 383.76 422.78 8.60 o 3 12 1 13.63 17.37 3.25 o 4 12 1 573.07 569.16 11.46 o 5 12 1 36.37 40.32 4.63 o 6 12 1 384.80 387.46 10.47 o -6 13 1 70.07 59.37 5.02 o -5 13 1 64.01 66.54 5.13 o -4 13 1 1.80 4.74 1.76 o -3 13 1 15.44 13.78 3.31 o -2 13 1 693.55 713.95 13.10 o -1 13 1 333.85 319.47 8.54 o 0 13 1 7.24 11.39 2.12 o 1 13 1 11.58 16.21 2.76 o 2 13 1 240.96 242.17 7.25 o 3 13 1 189.34 187.37 7.57 o 4 13 1 0.65 0.22 3.36 o 5 13 1 635.73 646.96 13.41 o -5 14 1 237.45 231.31 7.80 o -4 14 1 259.91 253.83 8.08 o -3 14 1 887.47 871.72 15.42 o -2 14 1 8.34 8.55 2.10 o -1 14 1 275.53 254.02 8.25 o 0 14 1 395.60 379.37 13.92 o 1 14 1 316.91 334.78 8.53 o 2 14 1 1.62 -1.54 2.98 o 3 14 1 926.47 1027.80 17.27 o 4 14 1 252.87 231.87 8.46 o 5 14 1 11.70 9.92 3.42 o -4 15 1 52.80 56.55 4.91 o -3 15 1 8.47 9.76 2.92 o -2 15 1 2.02 -2.76 2.76 o -1 15 1 52.13 51.53 4.52 o 0 15 1 11.65 8.74 2.78 o 1 15 1 100.88 93.36 5.30 o 2 15 1 210.27 216.09 7.74 o 3 15 1 26.75 30.50 4.63 o 4 15 1 25.88 37.39 4.58 o -3 16 1 72.00 69.31 5.96 o -2 16 1 13.56 15.71 3.42 o -1 16 1 258.37 243.22 8.80 o 0 16 1 439.55 419.57 7.62 o 1 16 1 360.84 379.31 10.25 o 2 16 1 92.45 101.01 5.96 o -10 0 2 600.54 611.33 13.01 o -8 0 2 147.09 169.88 5.86 o -6 0 2 7405.31 7320.16 31.33 o -4 0 2 2885.37 2717.01 14.34 o -2 0 2 101.64 133.22 2.38 o 4 0 2 2131.62 2162.91 16.23 o 6 0 2 1255.09 1203.83 14.55 o 8 0 2 24.73 31.93 4.14 o -10 1 2 5.35 -3.42 3.58 o -9 1 2 546.14 482.39 10.62 o -8 1 2 51.68 46.35 3.64 o -7 1 2 114.79 100.05 4.48 o -6 1 2 196.64 165.94 4.93 o -5 1 2 794.93 681.76 8.11 o -3 1 2 4272.41 4452.98 16.31 o 0 1 2 600.94 780.74 36.59 o 1 1 2 1726.78 1954.28 10.88 o 2 1 2 737.66 645.93 6.97 o 3 1 2 3195.45 2965.42 17.28 o 4 1 2 231.71 189.05 4.93 o 5 1 2 3084.56 3122.74 21.68 o 6 1 2 472.16 443.53 9.17 o 7 1 2 84.13 87.66 5.13 o 8 1 2 200.83 197.99 7.63 o -10 2 2 0.63 0.88 3.47 o -9 2 2 1153.60 1188.46 16.21 o -8 2 2 519.56 521.68 10.18 o -7 2 2 2585.69 2470.69 19.59 o -6 2 2 682.48 713.22 9.51 o -5 2 2 5775.08 6021.77 25.48 o -4 2 2 1473.12 1405.87 10.38 o -2 2 2 1090.33 993.21 6.81 o 0 2 2 2040.30 2199.05 132.42 o 1 2 2 4156.24 4171.10 17.42 o 2 2 2 189.40 176.84 3.89 o 3 2 2 2770.84 2726.77 16.82 o 4 2 2 355.02 365.01 6.84 o 5 2 2 36.84 49.98 3.53 o 6 2 2 122.67 110.83 5.08 o 7 2 2 0.34 -2.54 2.65 o 8 2 2 18.79 19.41 3.47 o -10 3 2 81.69 87.47 5.68 o -9 3 2 397.57 359.20 9.37 o -8 3 2 442.55 419.94 9.16 o -7 3 2 420.39 432.82 8.50 o -6 3 2 112.58 110.08 4.20 o -5 3 2 380.32 405.66 6.57 o -4 3 2 814.53 865.71 8.36 o -3 3 2 283.22 278.97 4.23 o -2 3 2 2753.32 2900.56 12.83 o 0 3 2 1046.12 1060.03 74.81 o 1 3 2 3139.86 3348.18 16.17 o 3 3 2 2740.07 2850.59 17.53 o 4 3 2 625.47 603.51 8.84 o 5 3 2 886.51 926.09 12.06 o 6 3 2 1172.73 1156.40 14.74 o 7 3 2 9.58 14.56 3.14 o 8 3 2 1369.44 1335.93 18.50 o -10 4 2 408.72 404.68 10.70 o -9 4 2 55.50 70.56 4.63 o -8 4 2 5.98 9.48 2.54 o -7 4 2 364.19 389.18 8.16 o -6 4 2 5934.82 5881.57 28.83 o -5 4 2 3504.83 3563.34 19.97 o -4 4 2 2143.03 2098.91 13.61 o -3 4 2 809.30 820.43 7.64 o -2 4 2 738.59 869.73 7.43 o -1 4 2 983.65 1013.17 8.27 o 0 4 2 4010.56 3801.74 238.90 o 2 4 2 556.49 592.00 7.51 o 3 4 2 1494.09 1496.07 12.94 o 4 4 2 140.92 153.41 4.70 o 5 4 2 382.02 391.12 8.22 o 6 4 2 1554.42 1451.18 16.70 o 7 4 2 162.05 161.10 6.47 o 8 4 2 178.18 152.81 7.41 o -9 5 2 53.46 57.21 4.52 o -8 5 2 124.09 132.73 5.80 o -7 5 2 161.51 154.74 5.47 o -6 5 2 397.21 392.96 7.67 o -5 5 2 269.22 285.98 5.93 o -3 5 2 1225.96 1175.01 9.77 o -2 5 2 672.40 709.31 7.39 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