#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217184.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_2217184_Fobs loop_ _publ_author_name 'Xue, Ruiting' 'Niu, Meiju' _publ_section_title ; (1-{2-[2-(2-Ammonioethylamino)ethylamino]ethyliminomethyl}-2-naphtholato-\k^4^O,N,N',N'')chloridocopper(II) chloride ; _journal_coeditor_code LN2007 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m118 _journal_volume 64 _journal_year 2008 _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 111.365 _cell_angle_gamma 90.000 _cell_length_a 12.2687 _cell_length_b 13.0277 _cell_length_c 12.7118 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file ln2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070204d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.89 _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 0 252.97 349.76 8.09 o 2 0 0 3405.77 3962.38 69.42 o 3 0 0 4695.39 4607.11 84.06 o 4 0 0 1517.93 1355.79 37.69 o 5 0 0 16340.52 16604.70 272.28 o 6 0 0 13582.54 15036.29 254.74 o 7 0 0 14218.77 13931.58 243.89 o 8 0 0 1444.94 1375.51 52.91 o 9 0 0 710.09 620.02 39.50 o 10 0 0 1037.31 956.62 50.92 o 11 0 0 7.61 42.52 24.09 o 12 0 0 506.73 504.66 45.03 o 13 0 0 43.50 27.88 25.88 o 1 1 0 30309.33 29159.21 818.11 o 2 1 0 823.66 985.74 19.33 o 3 1 0 1544.52 1736.91 19.19 o 4 1 0 8127.06 8234.81 81.90 o 5 1 0 219.77 254.91 14.25 o 6 1 0 7476.47 8150.38 107.57 o 7 1 0 3.98 23.06 10.04 o 8 1 0 2070.66 1861.84 51.24 o 9 1 0 3210.04 3126.95 83.35 o 10 1 0 42.12 15.38 18.66 o 11 1 0 1377.12 1462.54 71.83 o 12 1 0 686.48 551.97 32.03 o 13 1 0 522.74 524.99 32.99 o 0 2 0 6325.76 7324.81 80.88 o 1 2 0 9413.03 10265.33 70.20 o 2 2 0 1003.38 1005.02 12.38 o 3 2 0 4637.26 4460.21 35.17 o 4 2 0 190.17 179.27 6.08 o 5 2 0 1305.41 1148.80 17.99 o 6 2 0 63.54 61.40 8.66 o 7 2 0 7581.96 7552.34 104.64 o 8 2 0 1403.28 1357.29 63.48 o 9 2 0 701.38 686.97 29.49 o 10 2 0 1667.69 1633.33 45.50 o 11 2 0 83.60 90.43 19.52 o 12 2 0 542.06 550.90 32.25 o 13 2 0 56.57 36.26 18.49 o 1 3 0 3047.50 2882.04 31.57 o 2 3 0 1689.11 1570.56 15.10 o 3 3 0 2933.56 3074.91 26.61 o 4 3 0 2206.50 2196.98 22.17 o 5 3 0 1426.51 1406.12 17.91 o 6 3 0 3486.47 3208.39 32.17 o 7 3 0 730.78 740.93 17.14 o 8 3 0 1922.32 1792.89 32.65 o 9 3 0 1004.63 974.37 25.45 o 10 3 0 1831.55 1797.95 71.80 o 11 3 0 437.31 419.64 29.68 o 12 3 0 73.27 44.96 23.22 o 13 3 0 542.32 559.88 34.62 o 0 4 0 7098.32 8051.01 117.16 o 1 4 0 68.32 71.00 3.14 o 2 4 0 698.59 656.35 9.30 o 3 4 0 513.78 499.06 8.89 o 4 4 0 358.24 365.99 12.62 o 5 4 0 2141.10 2003.74 22.66 o 6 4 0 1688.93 1695.94 29.44 o 7 4 0 1263.22 1219.32 20.59 o 8 4 0 857.03 857.25 25.00 o 9 4 0 322.85 341.55 17.73 o 10 4 0 13.86 2.85 10.21 o 11 4 0 3.74 9.44 15.09 o 12 4 0 1261.53 1241.82 44.57 o 13 4 0 29.31 41.79 20.69 o 1 5 0 7816.73 7898.81 129.23 o 2 5 0 59.84 72.58 4.78 o 3 5 0 15458.50 15569.60 109.03 o 4 5 0 2209.79 1949.62 21.59 o 5 5 0 67.84 49.31 5.52 o 6 5 0 4205.26 4050.72 39.00 o 7 5 0 76.52 57.70 7.10 o 8 5 0 1654.97 1548.29 23.83 o 9 5 0 236.05 213.95 13.32 o 10 5 0 2.48 1.21 10.35 o 11 5 0 593.62 594.82 38.25 o 12 5 0 133.57 141.70 22.50 o 0 6 0 7411.84 8390.09 97.66 o 1 6 0 355.67 385.95 10.71 o 2 6 0 2460.93 2536.84 24.13 o 3 6 0 431.61 521.19 10.24 o 4 6 0 265.91 247.45 30.19 o 5 6 0 6140.21 6392.30 72.27 o 6 6 0 75.12 77.70 8.21 o 7 6 0 781.42 752.02 17.36 o 8 6 0 430.39 412.61 14.12 o 9 6 0 452.23 388.84 14.53 o 10 6 0 69.16 78.98 13.47 o 11 6 0 72.30 49.64 17.90 o 12 6 0 701.16 679.76 36.22 o 1 7 0 3778.12 4066.86 45.72 o 2 7 0 76.56 88.71 6.00 o 3 7 0 2091.42 2067.20 22.70 o 4 7 0 4484.83 4628.37 61.01 o 5 7 0 36.70 43.10 7.70 o 6 7 0 3221.83 3302.56 35.34 o 7 7 0 17.49 31.81 7.88 o 8 7 0 244.83 276.30 12.90 o 9 7 0 66.32 57.62 9.29 o 10 7 0 27.21 18.93 10.29 o 11 7 0 261.84 238.56 24.79 o 12 7 0 5.99 -12.70 16.67 o 0 8 0 7435.75 7770.62 95.07 o 1 8 0 754.98 764.58 12.04 o 2 8 0 787.69 708.49 12.71 o 3 8 0 634.20 625.69 12.37 o 4 8 0 148.52 149.53 10.09 o 5 8 0 787.09 782.82 21.88 o 6 8 0 79.19 81.53 8.30 o 7 8 0 2064.39 2214.56 39.80 o 8 8 0 335.50 337.60 14.26 o 9 8 0 131.76 109.06 11.22 o 10 8 0 197.03 190.99 22.25 o 11 8 0 56.14 45.29 29.58 o 1 9 0 1.44 -3.95 7.86 o 2 9 0 183.32 179.59 9.32 o 3 9 0 1033.18 981.27 18.33 o 4 9 0 68.77 59.91 7.80 o 5 9 0 156.39 143.80 9.03 o 6 9 0 11.51 5.29 6.88 o 7 9 0 420.01 405.36 16.22 o 8 9 0 48.27 49.80 10.84 o 9 9 0 508.55 530.51 50.58 o 0 10 0 1374.49 1225.82 45.40 o 1 10 0 484.15 448.58 21.12 o 2 10 0 232.55 242.80 16.28 o 3 10 0 953.18 958.34 23.06 o 4 10 0 224.71 252.14 23.67 o 5 10 0 38.64 35.59 13.13 o 6 10 0 366.35 366.92 23.57 o 7 10 0 547.15 538.79 26.53 o 8 10 0 13.09 10.80 14.55 o 9 10 0 405.25 438.54 28.01 o 1 11 0 14.70 -1.83 10.84 o 2 11 0 357.18 318.91 20.48 o 3 11 0 150.96 106.81 21.26 o 4 11 0 349.97 338.83 34.81 o 5 11 0 90.73 90.20 16.60 o 6 11 0 99.24 96.10 16.58 o 7 11 0 78.12 92.99 17.97 o 8 11 0 49.22 68.24 17.65 o 9 11 0 51.53 40.96 18.75 o 0 12 0 7.14 -9.95 15.10 o 1 12 0 44.07 29.04 16.57 o 2 12 0 42.47 44.03 13.53 o 3 12 0 31.18 49.58 14.97 o 4 12 0 26.15 20.98 18.05 o 5 12 0 102.45 113.22 18.24 o 6 12 0 5.43 -5.85 14.96 o 7 12 0 10.06 10.74 20.01 o 8 12 0 113.75 113.95 20.18 o 1 13 0 7.84 7.21 16.12 o 2 13 0 38.57 42.75 14.96 o 3 13 0 41.42 37.66 15.54 o 4 13 0 2.03 1.66 13.52 o 5 13 0 0.06 -9.40 14.07 o 6 13 0 2.33 7.72 15.87 o 7 13 0 171.78 178.04 22.48 o 0 14 0 371.07 381.46 38.60 o 1 14 0 47.07 37.95 15.54 o 2 14 0 67.84 31.55 16.02 o 3 14 0 216.71 210.30 34.37 o 4 14 0 23.65 24.25 16.31 o 5 14 0 35.28 22.73 16.39 o 1 15 0 236.23 299.02 25.23 o 2 15 0 25.58 36.93 16.53 o 3 15 0 9.15 -19.11 14.87 o -13 1 1 17.96 16.42 17.11 o -12 1 1 7.61 0.26 15.17 o -11 1 1 66.35 57.01 16.62 o -10 1 1 263.06 263.96 22.43 o -9 1 1 87.88 63.17 14.71 o -8 1 1 703.00 733.32 32.40 o -7 1 1 14.99 2.32 7.19 o -6 1 1 798.84 761.70 19.31 o -5 1 1 434.27 408.56 13.24 o -4 1 1 289.01 323.54 10.39 o -3 1 1 6456.62 6713.25 71.80 o -2 1 1 10090.44 11251.58 77.12 o -1 1 1 2424.54 2413.81 19.77 o 0 1 1 1.22 5.92 2.48 o 1 1 1 805.07 908.47 11.56 o 2 1 1 32.05 38.23 3.68 o 3 1 1 1771.64 2001.03 43.51 o 4 1 1 4998.41 5343.21 71.18 o 5 1 1 1067.91 917.00 24.07 o 6 1 1 14.58 19.66 13.46 o 7 1 1 1467.39 1466.90 54.94 o 8 1 1 15.02 4.21 10.59 o 9 1 1 10.64 -0.49 12.33 o 10 1 1 12.63 2.92 13.38 o 11 1 1 112.75 120.45 23.48 o 12 1 1 36.74 32.79 22.58 o 13 1 1 17.27 6.80 19.14 o -13 2 1 73.86 84.76 22.05 o -12 2 1 55.73 37.85 17.33 o -11 2 1 1.00 9.49 14.41 o -10 2 1 547.00 521.64 28.14 o -9 2 1 1.55 -7.77 7.56 o -8 2 1 221.17 199.21 11.34 o -7 2 1 462.35 446.00 15.27 o -6 2 1 27.14 34.38 6.56 o -5 2 1 1585.04 1599.79 18.17 o -4 2 1 764.65 732.77 10.51 o -3 2 1 2833.47 3088.82 35.42 o -2 2 1 1010.54 1248.67 12.02 o -1 2 1 2.60 8.30 4.98 o 0 2 1 111.56 150.36 4.56 o 1 2 1 3110.22 2799.70 20.08 o 2 2 1 607.19 827.79 10.14 o 3 2 1 3611.21 3504.39 33.52 o 4 2 1 3034.18 2990.16 36.81 o 5 2 1 4031.06 4231.55 62.85 o 6 2 1 581.21 561.17 21.45 o 7 2 1 417.95 384.50 20.91 o 8 2 1 27.82 5.41 12.09 o 9 2 1 656.62 677.36 29.74 o 10 2 1 755.12 743.97 32.46 o 11 2 1 9.24 -10.39 14.67 o 12 2 1 39.01 24.49 19.18 o 13 2 1 46.17 85.33 22.80 o -13 3 1 0.02 5.27 16.77 o -12 3 1 114.10 78.78 18.97 o -11 3 1 229.49 194.70 21.68 o -10 3 1 319.06 333.32 24.73 o -9 3 1 1007.78 904.26 21.09 o -8 3 1 1579.20 1548.07 25.47 o -7 3 1 16.59 26.35 5.41 o -6 3 1 1096.80 1092.97 16.70 o -5 3 1 116.41 61.80 4.73 o -4 3 1 1991.58 2026.24 20.31 o -3 3 1 1002.23 945.95 11.56 o -2 3 1 17135.96 18173.40 122.58 o -1 3 1 4093.39 4476.73 37.40 o 0 3 1 9070.23 9629.49 86.25 o 1 3 1 3021.36 3084.87 27.35 o 2 3 1 156.73 198.10 5.35 o 3 3 1 47.69 73.43 4.37 o 4 3 1 3306.68 3544.70 32.21 o 5 3 1 4724.30 4654.83 41.39 o 6 3 1 478.36 508.94 19.22 o 7 3 1 4005.13 3860.88 53.45 o 8 3 1 727.03 661.15 41.62 o 9 3 1 107.98 90.35 12.77 o 10 3 1 33.94 34.62 11.95 o 11 3 1 26.26 15.65 16.01 o 12 3 1 99.81 72.93 20.10 o -13 4 1 458.98 452.90 60.86 o -12 4 1 43.55 45.54 17.86 o -11 4 1 1293.43 1262.27 42.06 o -10 4 1 3.67 -12.54 10.71 o -9 4 1 105.54 93.42 10.10 o -8 4 1 663.84 655.52 15.14 o -7 4 1 2.43 -7.30 4.87 o -6 4 1 243.69 287.88 9.41 o -5 4 1 962.60 974.19 23.83 o -4 4 1 14.93 32.48 3.87 o -3 4 1 944.31 920.91 12.03 o -2 4 1 1521.68 1604.81 17.67 o -1 4 1 428.70 344.05 8.37 o 0 4 1 6870.92 6878.15 56.05 o 1 4 1 1736.70 1604.67 15.36 o 2 4 1 195.41 179.89 10.43 o 3 4 1 0.21 -0.87 2.74 o 4 4 1 48.27 33.80 4.47 o 5 4 1 47.39 34.67 6.17 o 6 4 1 623.67 564.99 13.21 o 7 4 1 1335.86 1323.95 23.78 o 8 4 1 149.89 167.20 16.73 o 9 4 1 53.60 38.15 10.96 o 10 4 1 538.25 533.46 41.76 o 11 4 1 62.76 55.89 17.98 o 12 4 1 122.19 125.17 23.45 o -13 5 1 6.72 12.18 18.69 o -12 5 1 722.77 673.80 33.62 o -11 5 1 185.48 157.78 20.91 o -10 5 1 1400.07 1399.90 52.46 o -9 5 1 370.13 360.45 13.32 o -8 5 1 101.41 90.38 8.50 o -7 5 1 1269.74 1305.91 20.06 o -6 5 1 22.96 26.08 5.33 o -5 5 1 3126.99 3338.73 32.10 o -4 5 1 36.95 19.94 6.19 o -3 5 1 143.54 192.84 6.50 o -2 5 1 748.81 708.13 12.06 o -1 5 1 296.50 334.16 7.12 o 0 5 1 482.89 449.89 11.74 o 1 5 1 7251.37 7698.92 56.49 o 2 5 1 1703.62 1902.18 17.41 o 3 5 1 1016.94 936.58 13.53 o 4 5 1 245.78 272.79 8.57 o 5 5 1 13.63 8.52 4.87 o 6 5 1 1679.58 1688.59 23.03 o 7 5 1 1122.06 1037.49 19.13 o 8 5 1 698.25 675.23 19.00 o 9 5 1 214.96 218.07 22.06 o 10 5 1 389.06 393.90 21.32 o 11 5 1 145.93 147.15 22.96 o 12 5 1 240.36 289.19 52.19 o -12 6 1 248.43 232.23 38.02 o -11 6 1 464.50 406.16 23.47 o -10 6 1 117.59 106.28 14.04 o -9 6 1 63.33 47.03 8.54 o -8 6 1 1323.69 1263.50 21.65 o -7 6 1 1962.09 1928.24 25.71 o -6 6 1 5655.49 5775.19 50.79 o -5 6 1 2928.57 3073.39 36.55 o -4 6 1 1293.65 1353.50 17.57 o -3 6 1 6429.97 6269.90 49.76 o -2 6 1 276.85 303.35 8.13 o -1 6 1 11700.84 12063.24 84.11 o 0 6 1 1123.80 1140.15 15.11 o 1 6 1 1825.22 1686.13 19.90 o 2 6 1 9934.01 10751.95 70.83 o 3 6 1 2302.83 2513.54 26.77 o 4 6 1 5465.74 5376.12 74.11 o 5 6 1 1649.25 1734.39 22.50 o 6 6 1 2999.48 3060.80 40.72 o 7 6 1 1880.94 1783.94 25.58 o 8 6 1 1265.92 1275.42 22.67 o 9 6 1 221.06 246.70 32.41 o 10 6 1 102.45 104.05 20.82 o 11 6 1 580.99 623.27 37.02 o 12 6 1 47.58 21.85 19.36 o -12 7 1 383.56 430.33 32.24 o -11 7 1 5.58 13.05 13.42 o -10 7 1 685.30 703.38 27.24 o -9 7 1 6.50 4.90 7.50 o -8 7 1 343.59 349.41 13.79 o -7 7 1 8676.84 9042.92 75.00 o -6 7 1 1.65 4.76 6.23 o -5 7 1 1158.01 1233.80 18.66 o -4 7 1 223.02 209.78 8.39 o -3 7 1 1.19 -3.12 3.79 o -2 7 1 1078.75 1179.58 16.91 o -1 7 1 2101.14 2196.64 20.67 o 0 7 1 2520.69 2481.15 26.71 o 1 7 1 205.19 172.16 9.64 o 2 7 1 797.71 775.21 11.09 o 3 7 1 3974.11 4064.23 36.72 o 4 7 1 1221.40 1212.65 21.69 o 5 7 1 543.23 577.36 13.60 o 6 7 1 2478.24 2499.69 51.84 o 7 7 1 8.85 26.25 7.52 o 8 7 1 473.85 471.08 15.46 o 9 7 1 18.58 12.67 9.52 o 10 7 1 723.14 837.66 32.05 o 11 7 1 611.99 604.70 33.73 o -11 8 1 70.09 60.52 15.39 o -10 8 1 29.95 8.39 13.59 o -9 8 1 9.96 -4.37 7.96 o -8 8 1 2744.95 2887.32 35.56 o -7 8 1 61.70 66.61 8.89 o -6 8 1 4252.01 4305.94 81.96 o -5 8 1 3208.44 3264.63 36.14 o -4 8 1 20.03 10.49 5.21 o -3 8 1 2792.00 2781.85 28.47 o -2 8 1 24.59 12.09 6.25 o -1 8 1 5495.29 5501.32 50.53 o 0 8 1 37.34 18.10 4.99 o 1 8 1 11699.79 11884.18 136.83 o 2 8 1 4175.51 3922.28 32.04 o 3 8 1 307.67 275.19 9.35 o 4 8 1 2824.78 2767.61 29.93 o 5 8 1 138.95 136.85 8.83 o 6 8 1 2361.36 2431.25 30.23 o 7 8 1 10.47 8.33 8.62 o 8 8 1 108.10 112.64 11.94 o 9 8 1 407.44 389.65 17.79 o 10 8 1 0.52 -15.06 10.04 o 11 8 1 460.89 505.04 32.42 o -11 9 1 33.84 40.08 24.92 o -10 9 1 76.61 98.53 26.01 o -9 9 1 43.90 31.40 10.35 o -8 9 1 96.57 93.33 11.53 o -7 9 1 1754.66 1865.06 31.31 o -6 9 1 1416.45 1383.87 25.78 o -5 9 1 634.49 664.63 17.21 o -4 9 1 1406.32 1465.34 23.74 o -3 9 1 58.04 55.86 7.36 o -2 9 1 994.77 995.33 21.29 o -1 9 1 18.62 2.44 6.12 o 0 9 1 4897.88 5143.55 59.11 o 1 9 1 692.05 658.30 23.27 o 2 9 1 759.80 742.73 20.76 o 3 9 1 2670.93 2673.82 33.16 o 4 9 1 33.47 15.91 8.35 o 5 9 1 1448.18 1504.59 52.61 o 6 9 1 123.50 109.63 13.20 o 7 9 1 614.01 639.80 22.41 o 8 9 1 170.13 175.45 24.64 o 9 9 1 182.83 188.07 19.50 o 10 9 1 193.80 212.74 20.11 o -9 10 1 449.24 468.07 27.10 o -8 10 1 235.20 288.26 22.57 o -7 10 1 21.77 6.06 10.80 o -6 10 1 1398.71 1411.00 54.73 o -5 10 1 1228.84 1254.94 28.00 o -4 10 1 44.79 39.25 9.67 o -3 10 1 9.00 7.90 8.14 o -2 10 1 38.00 35.75 10.96 o -1 10 1 1445.00 1365.20 33.99 o 0 10 1 378.08 346.75 18.99 o 1 10 1 1177.98 1107.82 38.02 o 2 10 1 1774.55 1678.68 39.30 o 3 10 1 114.94 96.72 14.29 o 4 10 1 179.65 170.64 18.26 o 5 10 1 19.44 0.39 12.42 o 6 10 1 516.76 496.76 26.11 o 7 10 1 338.93 363.80 51.45 o 8 10 1 338.05 303.51 67.47 o 9 10 1 395.79 381.88 28.49 o -9 11 1 831.39 886.80 35.47 o -8 11 1 8.77 -9.17 14.47 o -7 11 1 342.18 360.09 60.50 o -6 11 1 478.13 469.62 72.61 o -5 11 1 872.49 891.97 31.34 o -4 11 1 1383.71 1362.42 53.38 o -3 11 1 487.58 439.06 17.97 o -2 11 1 398.68 403.39 25.74 o -1 11 1 831.31 806.76 28.26 o 0 11 1 2314.25 2267.06 47.65 o 1 11 1 1661.11 1680.43 52.30 o 2 11 1 757.55 739.34 28.20 o 3 11 1 110.31 119.12 21.58 o 4 11 1 19.28 8.51 12.57 o 5 11 1 1265.33 1397.32 40.09 o 6 11 1 34.92 11.29 14.83 o 7 11 1 1301.80 1404.58 42.52 o 8 11 1 557.48 577.92 38.89 o 9 11 1 17.85 26.81 18.70 o -8 12 1 457.39 500.59 32.86 o -7 12 1 7.14 -17.83 13.58 o -6 12 1 491.71 475.55 27.30 o -5 12 1 35.89 25.93 14.12 o -4 12 1 1120.64 1124.59 35.73 o -3 12 1 135.91 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