#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209729.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_2209729_Fobs loop_ _publ_author_name 'Zhang, Han-Ping' 'Li, Yi-Zhi' 'Zhou, Hong' 'Pan, Zhi-Quan' 'Wang, Cheng-Gang' _publ_section_title ; [N,N,N'-Tris(3-aminopropyl)-N'-(3-ammoniopropyl)ethane-1,2-diamine]copper(II) tris(perchlorate) ; _journal_coeditor_code AT2053 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1802 _journal_page_last m1804 _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 99.092 _cell_angle_gamma 90.000 _cell_length_a 9.3315 _cell_length_b 18.1308 _cell_length_c 15.8484 _exptl_crystal_F_000 1356.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file at2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050620CM in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.87 _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 69370.18 65014.34 78.15 o 4 0 0 758.25 894.62 103.81 o 6 0 0 7543.29 6912.00 4.67 o 8 0 0 70.56 146.96 31.49 o 10 0 0 535.74 512.04 104.97 o 1 1 0 1359.52 1612.51 55.61 o 2 1 0 2637.01 2652.03 121.89 o 3 1 0 6418.08 6293.41 73.28 o 4 1 0 8993.20 8620.08 248.44 o 5 1 0 8214.96 7989.88 81.72 o 6 1 0 2914.65 2731.18 97.39 o 7 1 0 392.02 400.29 27.41 o 8 1 0 797.06 804.81 143.47 o 9 1 0 339.12 364.56 67.07 o 10 1 0 6.56 21.61 18.66 o 11 1 0 185.43 264.95 66.45 o 0 2 0 7738.62 7809.17 83.21 o 1 2 0 12369.49 12862.84 169.64 o 2 2 0 787.36 1134.04 95.49 o 3 2 0 615.62 710.14 104.39 o 4 2 0 3041.18 2820.68 45.49 o 5 2 0 3099.99 2930.16 35.08 o 6 2 0 251.49 282.99 38.49 o 7 2 0 329.04 331.78 34.99 o 8 2 0 158.19 157.46 41.14 o 9 2 0 209.46 142.30 116.64 o 10 2 0 359.69 375.28 49.57 o 11 2 0 24.87 61.58 75.23 o 1 3 0 1287.56 1273.85 88.76 o 2 3 0 36048.86 34363.19 130.24 o 3 3 0 1790.10 1627.31 41.51 o 4 3 0 25.75 22.12 27.49 o 5 3 0 1920.87 1949.00 113.72 o 6 3 0 1035.39 1209.99 42.46 o 7 3 0 381.40 393.98 50.15 o 8 3 0 791.13 793.91 67.97 o 9 3 0 1370.28 1351.22 135.30 o 10 3 0 4.73 29.16 117.80 o 11 3 0 975.27 1014.08 47.69 o 0 4 0 80033.20 75517.29 74.61 o 1 4 0 76.24 143.86 19.98 o 2 4 0 5524.87 5670.11 74.16 o 3 4 0 397.58 448.95 40.71 o 4 4 0 162.06 194.30 71.12 o 5 4 0 2956.12 2760.81 70.66 o 6 4 0 1922.05 2016.17 102.12 o 7 4 0 3120.29 2775.87 92.95 o 8 4 0 130.55 150.08 40.67 o 9 4 0 302.82 273.81 19.25 o 10 4 0 10.98 27.99 28.04 o 11 4 0 2.76 57.34 75.74 o 1 5 0 7328.92 7153.03 63.86 o 2 5 0 622.08 577.56 17.82 o 3 5 0 1313.45 1315.87 64.84 o 4 5 0 4166.12 3673.80 183.17 o 5 5 0 43.26 53.68 13.44 o 6 5 0 3916.31 3632.42 46.12 o 7 5 0 91.42 127.80 22.66 o 8 5 0 1089.20 1053.87 64.15 o 9 5 0 152.08 320.11 87.63 o 10 5 0 220.89 273.69 61.82 o 11 5 0 206.73 175.52 48.99 o 0 6 0 6025.41 5786.40 170.29 o 1 6 0 8120.06 7630.63 123.68 o 2 6 0 8363.78 8152.75 47.56 o 3 6 0 1282.51 1575.17 76.44 o 4 6 0 6563.28 6005.91 60.71 o 5 6 0 1350.02 1240.98 84.41 o 6 6 0 749.62 799.37 39.79 o 7 6 0 224.01 245.64 43.00 o 8 6 0 1899.54 1898.53 51.90 o 9 6 0 151.93 366.56 106.69 o 10 6 0 1769.96 1499.72 73.38 o 1 7 0 6006.61 5635.68 70.08 o 2 7 0 1951.85 2161.92 65.84 o 3 7 0 520.97 507.41 47.00 o 4 7 0 6390.29 5982.11 84.19 o 5 7 0 211.95 274.11 39.86 o 6 7 0 4158.01 3930.71 66.81 o 7 7 0 985.66 1116.35 74.75 o 8 7 0 37.18 61.49 27.61 o 9 7 0 31.04 82.70 47.17 o 10 7 0 434.66 455.79 64.45 o 0 8 0 1611.85 1533.30 103.23 o 1 8 0 2409.62 2633.91 80.23 o 2 8 0 3557.88 3491.07 61.70 o 3 8 0 12.56 109.41 49.19 o 4 8 0 77.14 141.77 30.75 o 5 8 0 1316.34 1217.79 105.82 o 6 8 0 453.20 440.47 49.04 o 7 8 0 2773.96 2566.65 39.64 o 8 8 0 1245.10 1387.13 18.76 o 9 8 0 350.92 347.54 94.44 o 10 8 0 732.27 719.58 37.47 o 1 9 0 5847.52 5479.53 47.87 o 2 9 0 352.02 388.55 30.55 o 3 9 0 6949.57 6611.49 63.71 o 4 9 0 82.02 90.03 12.95 o 5 9 0 1713.14 1760.90 81.73 o 6 9 0 16.83 22.23 3.32 o 7 9 0 263.86 293.99 28.58 o 8 9 0 13.88 24.03 89.29 o 9 9 0 44.51 50.42 30.46 o 10 9 0 303.02 386.67 51.92 o 0 10 0 2339.04 2190.58 38.49 o 1 10 0 358.09 375.33 44.59 o 2 10 0 2.51 9.20 36.24 o 3 10 0 199.02 240.08 22.17 o 4 10 0 83.66 175.12 26.66 o 5 10 0 112.89 180.61 26.95 o 6 10 0 35.38 60.84 26.99 o 7 10 0 237.54 364.32 51.89 o 8 10 0 65.26 132.93 97.62 o 9 10 0 517.12 582.98 75.32 o 10 10 0 89.69 130.47 29.02 o 1 11 0 3039.43 2905.01 20.45 o 2 11 0 2098.87 1937.48 128.91 o 3 11 0 2587.37 2658.73 33.41 o 4 11 0 1976.44 2054.17 76.34 o 5 11 0 1347.00 1388.44 168.15 o 6 11 0 346.56 353.41 46.93 o 7 11 0 1658.47 1958.15 61.69 o 8 11 0 10.11 23.03 16.91 o 9 11 0 340.39 301.76 21.00 o 0 12 0 109.04 141.92 53.65 o 1 12 0 392.38 393.98 22.90 o 2 12 0 2386.00 2249.98 145.98 o 3 12 0 10.27 45.77 59.75 o 4 12 0 220.87 314.61 70.47 o 5 12 0 8.20 28.32 43.23 o 6 12 0 2364.51 2225.55 35.10 o 7 12 0 11.49 19.83 28.04 o 8 12 0 2672.76 2618.76 51.17 o 9 12 0 9.35 35.21 40.92 o 1 13 0 605.42 604.89 26.39 o 2 13 0 3315.39 3363.28 101.58 o 3 13 0 7596.79 6784.07 56.85 o 4 13 0 1362.13 1219.51 26.24 o 5 13 0 5.32 33.42 58.57 o 6 13 0 615.21 567.61 71.16 o 7 13 0 39.88 44.59 22.74 o 8 13 0 92.29 110.72 26.24 o 9 13 0 241.88 208.90 43.82 o 0 14 0 4596.84 4252.95 92.17 o 1 14 0 650.04 731.96 17.17 o 2 14 0 3090.00 2919.07 39.77 o 3 14 0 448.35 488.49 65.95 o 4 14 0 318.51 299.91 17.40 o 5 14 0 907.34 820.91 51.24 o 6 14 0 380.65 364.45 58.16 o 7 14 0 191.11 286.72 102.95 o 8 14 0 308.60 332.42 79.48 o 1 15 0 598.43 565.69 47.41 o 2 15 0 4.44 143.19 41.99 o 3 15 0 2147.41 2303.61 59.34 o 4 15 0 470.32 526.80 33.56 o 5 15 0 1114.34 1131.58 164.91 o 6 15 0 356.35 375.06 36.69 o 7 15 0 8.43 11.39 88.30 o 8 15 0 23.83 28.40 20.41 o 0 16 0 983.82 1075.41 146.96 o 1 16 0 512.09 464.81 18.32 o 2 16 0 69.78 100.14 55.80 o 3 16 0 81.73 160.11 62.55 o 4 16 0 30.64 115.86 61.87 o 5 16 0 744.41 676.42 43.16 o 6 16 0 231.66 214.71 25.82 o 7 16 0 468.61 449.91 45.49 o 1 17 0 349.09 344.19 28.57 o 2 17 0 736.65 793.32 51.07 o 3 17 0 1148.70 1106.70 40.45 o 4 17 0 313.71 405.94 74.69 o 5 17 0 275.85 267.68 13.34 o 6 17 0 1.17 44.03 38.01 o 7 17 0 304.38 333.67 89.11 o 0 18 0 1075.47 1337.84 152.80 o 1 18 0 347.21 398.44 47.84 o 2 18 0 553.11 533.22 81.45 o 3 18 0 25.01 50.62 71.32 o 4 18 0 36.49 88.58 31.36 o 5 18 0 392.90 467.84 53.48 o 6 18 0 9.13 103.53 59.92 o 1 19 0 327.68 431.83 80.12 o 2 19 0 571.50 588.77 72.25 o 3 19 0 542.64 506.82 10.17 o 4 19 0 1037.30 933.62 34.83 o 5 19 0 19.88 111.73 76.87 o 0 20 0 2045.77 1856.89 14.00 o 1 20 0 2069.78 1933.17 56.07 o 2 20 0 409.25 383.60 31.37 o 3 20 0 369.23 344.92 41.76 o 4 20 0 1.26 4.81 3.22 o 5 20 0 73.08 155.63 58.00 o 1 21 0 1.40 99.81 49.57 o 2 21 0 366.29 439.46 55.22 o 3 21 0 5.00 51.28 16.95 o 0 22 0 422.15 466.55 102.64 o 1 22 0 286.19 408.35 94.92 o 2 22 0 4.85 36.86 38.80 o -11 0 1 324.47 284.60 8.16 o -9 0 1 3079.69 2956.79 93.31 o -7 0 1 5587.04 4973.47 1.17 o -5 0 1 657.12 654.34 115.47 o -3 0 1 4680.80 4476.59 33.83 o -1 0 1 18686.20 18779.97 100.31 o 1 0 1 19711.25 19240.07 229.20 o 3 0 1 10447.80 11410.75 122.47 o 5 0 1 557.81 473.55 61.82 o 7 0 1 1355.60 1252.70 111.97 o 9 0 1 3355.51 3639.12 114.31 o 11 0 1 218.88 200.62 85.15 o -11 1 1 12.77 83.31 17.19 o -10 1 1 306.65 255.82 39.36 o -9 1 1 4.07 18.88 108.34 o -8 1 1 191.31 326.15 67.67 o -7 1 1 1907.18 1972.64 128.89 o -6 1 1 703.53 753.65 68.82 o -5 1 1 391.81 412.88 38.97 o -4 1 1 2707.54 2940.81 52.20 o -3 1 1 9506.50 9248.99 81.65 o -1 1 1 4451.44 4274.36 56.19 o 0 1 1 1478.28 1473.14 11.66 o 1 1 1 8187.41 7881.91 74.06 o 2 1 1 2031.01 2142.11 83.98 o 3 1 1 12929.24 12628.46 78.15 o 4 1 1 2361.35 2567.21 62.98 o 5 1 1 2658.50 2549.54 89.23 o 6 1 1 416.07 394.13 66.32 o 7 1 1 483.71 442.56 51.41 o 8 1 1 13.18 8.16 10.50 o 9 1 1 22.56 61.41 30.29 o 10 1 1 104.06 151.09 54.53 o 11 1 1 173.07 181.00 75.42 o -11 2 1 19.93 32.07 41.62 o -10 2 1 537.08 606.38 75.08 o -9 2 1 29.69 57.71 31.68 o -8 2 1 2011.47 2023.15 50.15 o -7 2 1 2.37 38.23 64.84 o -6 2 1 4903.70 4326.43 194.79 o -5 2 1 202.60 270.46 46.92 o -4 2 1 2263.39 2158.27 172.63 o -3 2 1 837.72 897.15 68.21 o -1 2 1 1853.62 1804.58 35.42 o 0 2 1 8058.13 7541.54 20.81 o 1 2 1 1579.14 1733.58 33.55 o 2 2 1 38722.09 36400.97 265.54 o 3 2 1 4284.56 4071.47 57.15 o 4 2 1 4478.47 4547.95 94.48 o 5 2 1 708.50 690.03 21.58 o 6 2 1 1278.01 1283.80 145.21 o 7 2 1 205.54 350.89 80.85 o 8 2 1 1483.09 1924.71 79.56 o 9 2 1 870.57 730.16 4.67 o 10 2 1 807.24 730.60 60.62 o 11 2 1 141.79 179.92 37.42 o -11 3 1 179.04 226.32 43.68 o -10 3 1 1322.25 1109.29 97.72 o -9 3 1 622.13 682.24 80.87 o -8 3 1 1091.29 1083.70 33.83 o -7 3 1 1679.88 1714.68 77.56 o -6 3 1 11.48 77.63 63.94 o -5 3 1 2611.76 2891.88 70.82 o -4 3 1 1182.97 1316.77 107.31 o -3 3 1 370.55 488.69 58.91 o -2 3 1 39816.45 37300.60 649.68 o -1 3 1 25797.44 25189.04 120.47 o 0 3 1 11042.06 11154.76 210.77 o 1 3 1 1096.68 1207.16 64.94 o 2 3 1 118.53 220.59 49.81 o 3 3 1 2265.77 2354.24 55.60 o 4 3 1 1932.15 2014.72 60.94 o 5 3 1 340.39 307.78 27.59 o 6 3 1 1803.78 1860.62 163.29 o 7 3 1 279.61 304.81 90.41 o 8 3 1 2.06 5.23 11.66 o 9 3 1 9.12 29.96 11.66 o 10 3 1 11.30 36.16 20.99 o 11 3 1 0.03 18.40 78.73 o -11 4 1 0.16 39.07 99.36 o -10 4 1 1079.02 1049.02 77.34 o -9 4 1 1409.21 1543.37 68.23 o -8 4 1 2052.36 1875.01 93.84 o -7 4 1 3328.50 3241.71 65.09 o -6 4 1 5440.43 4964.06 71.73 o -5 4 1 1.53 55.03 68.67 o -4 4 1 575.50 555.52 36.84 o -3 4 1 5.78 11.28 9.16 o -2 4 1 2259.70 2306.50 55.21 o -1 4 1 3650.34 3629.97 129.92 o 0 4 1 135.66 232.16 29.08 o 1 4 1 3370.98 3200.75 109.74 o 2 4 1 676.62 680.16 25.08 o 3 4 1 2715.64 2867.56 48.03 o 4 4 1 127.61 147.39 31.79 o 5 4 1 243.19 286.15 40.05 o 6 4 1 371.86 378.91 26.98 o 7 4 1 942.89 1027.29 43.37 o 8 4 1 4.53 12.83 9.39 o 9 4 1 721.37 798.45 80.12 o 10 4 1 167.06 261.08 54.25 o 11 4 1 28.43 86.85 47.43 o -11 5 1 55.87 151.63 78.15 o -10 5 1 409.60 403.67 25.99 o -9 5 1 77.04 161.64 35.57 o -8 5 1 90.28 180.44 40.91 o -7 5 1 155.59 260.42 46.54 o -6 5 1 640.48 699.56 24.45 o -5 5 1 3038.75 2922.71 104.80 o -4 5 1 4207.26 4134.60 39.65 o -3 5 1 1462.86 1385.93 38.70 o -2 5 1 23420.29 23042.37 64.40 o -1 5 1 1247.30 1252.91 90.67 o 0 5 1 40473.76 37577.96 84.29 o 1 5 1 20908.66 19900.51 256.60 o 2 5 1 1577.60 2009.16 61.36 o 3 5 1 5467.42 5212.82 28.53 o 4 5 1 56.33 136.07 28.41 o 5 5 1 1280.31 1477.95 140.18 o 6 5 1 2122.62 2097.01 44.85 o 7 5 1 212.11 160.71 16.22 o 8 5 1 1114.34 1228.20 41.99 o 9 5 1 37.06 118.23 65.02 o 10 5 1 18.97 49.64 79.33 o -11 6 1 7.54 37.53 68.50 o -10 6 1 129.65 163.03 43.82 o -9 6 1 67.80 130.96 62.40 o -8 6 1 0.90 59.75 29.36 o -7 6 1 315.66 363.62 67.06 o -6 6 1 387.60 384.96 45.90 o -5 6 1 1422.86 1453.10 26.74 o -4 6 1 0.57 53.34 41.65 o -3 6 1 1305.44 1537.45 58.52 o -2 6 1 82.68 148.71 79.99 o -1 6 1 1266.79 1293.42 97.62 o 0 6 1 6555.62 6355.64 50.62 o 1 6 1 8847.53 8278.31 53.98 o 2 6 1 9.44 39.05 30.54 o 3 6 1 13525.83 13152.95 91.91 o 4 6 1 2141.26 1904.20 95.52 o 5 6 1 191.18 209.26 71.18 o 6 6 1 164.34 199.51 47.29 o 7 6 1 3332.41 3042.61 78.73 o 8 6 1 1321.04 1634.70 97.98 o 9 6 1 3474.26 3014.30 41.99 o 10 6 1 158.19 234.92 52.21 o -10 7 1 78.67 134.52 47.10 o -9 7 1 17.47 14.62 22.98 o -8 7 1 393.26 445.77 27.72 o -7 7 1 2063.76 2026.30 73.06 o -6 7 1 61.88 98.32 41.48 o -5 7 1 4343.55 4025.67 45.40 o -4 7 1 197.24 264.04 27.67 o -3 7 1 1572.88 1517.48 109.93 o -2 7 1 108.31 242.44 63.53 o -1 7 1 8807.78 8062.75 172.76 o 0 7 1 3.30 37.73 20.67 o 1 7 1 2422.33 2492.44 24.74 o 2 7 1 1.08 9.40 36.76 o 3 7 1 5329.48 5173.84 70.75 o 4 7 1 1018.83 1074.65 62.72 o 5 7 1 7895.71 7637.06 72.22 o 6 7 1 2201.18 2317.85 83.38 o 7 7 1 121.82 176.10 16.80 o 8 7 1 181.48 200.10 28.03 o 9 7 1 20.25 19.87 12.83 o 10 7 1 29.48 110.31 108.25 o -10 8 1 463.47 567.43 111.73 o -9 8 1 61.31 129.71 65.08 o -8 8 1 2748.42 2662.79 84.79 o -7 8 1 4.84 28.88 41.06 o -6 8 1 3034.03 2848.94 87.83 o -5 8 1 8.08 140.87 60.91 o -4 8 1 3.43 27.82 26.79 o -3 8 1 10.47 38.94 69.00 o -2 8 1 9597.94 9214.86 76.25 o -1 8 1 113.57 238.84 65.90 o 0 8 1 7384.05 6863.46 46.87 o 1 8 1 5977.48 5745.18 66.96 o 2 8 1 291.88 282.42 43.68 o 3 8 1 265.78 280.56 61.43 o 4 8 1 512.77 485.87 94.69 o 5 8 1 1180.67 1455.73 46.88 o 6 8 1 27.71 20.90 16.11 o 7 8 1 1009.38 942.33 60.75 o 8 8 1 71.15 183.06 60.52 o 9 8 1 117.44 146.41 48.99 o 10 8 1 11.89 23.33 14.85 o -10 9 1 1111.71 1117.80 114.31 o -9 9 1 132.24 276.03 88.85 o -8 9 1 989.18 887.13 59.49 o -7 9 1 400.90 306.83 44.25 o -6 9 1 301.08 422.62 51.80 o -5 9 1 2225.98 1974.79 126.16 o -4 9 1 11389.64 10818.64 146.71 o -3 9 1 1327.89 1370.26 48.88 o -2 9 1 8779.96 8165.01 56.40 o -1 9 1 34.86 190.66 81.76 o 0 9 1 5840.57 5642.22 88.92 o 1 9 1 20.92 27.62 9.93 o 2 9 1 61.51 96.60 77.04 o 3 9 1 1529.54 1595.62 66.81 o 4 9 1 725.11 900.06 51.23 o 5 9 1 4703.61 4640.69 82.98 o 6 9 1 1567.16 1484.92 125.61 o 7 9 1 486.35 577.36 76.70 o 8 9 1 992.62 940.33 58.90 o 9 9 1 0.65 51.80 109.10 o 10 9 1 90.27 163.39 61.37 o -10 10 1 7.26 38.97 85.64 o -9 10 1 2.11 12.83 103.09 o -8 10 1 42.16 71.08 82.86 o -7 10 1 181.21 237.10 40.89 o -6 10 1 1349.95 1499.34 91.70 o -5 10 1 1093.24 1133.55 31.85 o -4 10 1 2243.95 2088.82 29.73 o -3 10 1 633.26 637.20 58.24 o -2 10 1 801.61 740.85 39.06 o -1 10 1 573.64 622.31 58.26 o 0 10 1 7097.46 6737.31 41.23 o 1 10 1 86.04 85.96 17.37 o 2 10 1 2071.82 2156.08 71.61 o 3 10 1 1547.19 1457.05 25.03 o 4 10 1 3760.76 3439.33 81.18 o 5 10 1 121.43 209.75 26.06 o 6 10 1 478.70 456.84 15.76 o 7 10 1 156.23 199.26 64.45 o 8 10 1 24.74 44.07 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