#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216457.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_2216457_Fobs loop_ _publ_author_name 'Zhu, Chuan-Gao' 'Wei, Yi-Jun' 'Wang, Feng-Wu' _publ_section_title ; Azido{1-[2-(propylamino)ethyliminomethyl]naphthalen-2-olato}copper(II) ; _journal_coeditor_code GD2027 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3197 _journal_page_last m3198 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.007 _cell_angle_gamma 90.000 _cell_length_a 12.4653 _cell_length_b 24.7722 _cell_length_c 11.0471 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file gd2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 805.37 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6411.32 8147.83 578.50 o 4 0 0 5529.31 5303.37 382.18 o 6 0 0 90.24 91.27 26.87 o 8 0 0 5779.41 4709.60 431.43 o 10 0 0 31.15 144.42 241.60 o 12 0 0 618.37 848.18 133.58 o 14 0 0 0.90 -62.66 63.63 o 1 1 0 11772.67 13921.56 758.79 o 3 1 0 51905.28 58164.08 3167.30 o 5 1 0 245.45 268.10 34.22 o 7 1 0 74.23 65.11 17.48 o 9 1 0 25.39 17.12 28.59 o 11 1 0 2.49 16.09 36.21 o 13 1 0 0.23 -27.55 45.13 o 15 1 0 8.91 -18.56 53.97 o 0 2 0 83681.12 88600.62 6248.88 o 2 2 0 12426.95 14043.23 768.34 o 4 2 0 11106.53 9985.65 550.55 o 6 2 0 83.11 35.59 18.22 o 8 2 0 2862.77 2313.11 146.32 o 10 2 0 63.93 -50.76 33.84 o 12 2 0 975.10 976.88 103.80 o 14 2 0 8.39 115.04 56.08 o 1 3 0 123.92 379.71 26.05 o 3 3 0 1.94 -2.33 8.47 o 5 3 0 5.87 0.92 13.29 o 7 3 0 9.83 -13.53 17.30 o 9 3 0 36.21 -9.29 27.60 o 11 3 0 92.71 104.04 64.78 o 13 3 0 33.97 -42.52 45.11 o 15 3 0 61.21 80.65 58.91 o 0 4 0 57458.31 58171.17 5105.89 o 2 4 0 386.20 684.03 48.05 o 4 4 0 17181.68 19393.31 1063.40 o 6 4 0 29.82 -13.87 17.29 o 8 4 0 6377.88 5971.47 337.82 o 10 4 0 8.17 25.99 31.42 o 12 4 0 1533.52 1796.11 154.06 o 14 4 0 19.51 259.57 116.16 o 1 5 0 11873.58 15420.75 772.09 o 3 5 0 204.19 134.81 24.68 o 5 5 0 207.03 343.92 41.12 o 7 5 0 2.83 -8.38 19.81 o 9 5 0 1575.00 1359.08 112.61 o 11 5 0 4.23 -14.72 36.46 o 13 5 0 93.83 14.53 49.88 o 15 5 0 57.10 -5.99 60.22 o 0 6 0 10572.31 12195.27 867.80 o 2 6 0 1547.93 1713.01 93.36 o 4 6 0 11867.26 12259.94 618.12 o 6 6 0 1014.27 1054.49 76.10 o 8 6 0 9385.96 9208.11 582.41 o 10 6 0 236.22 314.68 53.30 o 12 6 0 906.05 1018.48 108.54 o 14 6 0 9.15 50.52 52.06 o 1 7 0 927.82 958.83 57.61 o 3 7 0 5104.93 4947.02 280.03 o 5 7 0 679.25 639.90 46.55 o 7 7 0 2612.77 2399.25 151.74 o 9 7 0 359.55 304.71 42.15 o 11 7 0 43.55 29.92 40.45 o 13 7 0 51.40 22.27 52.86 o 0 8 0 144.63 76.20 19.84 o 2 8 0 5836.96 6779.92 345.25 o 4 8 0 16216.19 16799.08 844.77 o 6 8 0 651.38 888.26 68.70 o 8 8 0 7110.14 6872.08 390.39 o 10 8 0 41.85 8.91 28.81 o 12 8 0 771.80 798.15 90.61 o 14 8 0 4.98 -30.06 95.34 o 1 9 0 1151.07 1238.75 73.24 o 3 9 0 3975.81 4056.25 211.48 o 5 9 0 5106.54 4782.98 248.37 o 7 9 0 1423.40 1427.43 157.86 o 9 9 0 1347.57 1280.71 98.38 o 11 9 0 179.63 70.38 50.42 o 13 9 0 87.02 62.26 135.07 o 0 10 0 4727.46 4310.62 317.90 o 2 10 0 1429.01 1427.55 91.85 o 4 10 0 12627.66 12125.73 611.96 o 6 10 0 122.31 156.09 29.69 o 8 10 0 2145.41 2343.60 153.42 o 10 10 0 46.98 102.24 47.98 o 12 10 0 397.45 515.02 90.94 o 14 10 0 1.30 -70.52 64.06 o 1 11 0 850.32 1093.22 68.14 o 3 11 0 15190.09 14762.50 744.23 o 5 11 0 2022.49 1973.45 117.35 o 7 11 0 1294.42 1191.81 88.42 o 9 11 0 837.91 712.29 68.27 o 11 11 0 135.16 119.72 62.19 o 13 11 0 95.47 113.22 70.65 o 0 12 0 5322.77 6332.48 462.85 o 2 12 0 4960.26 5974.37 307.10 o 4 12 0 8228.26 7752.59 398.43 o 6 12 0 356.16 397.24 45.70 o 8 12 0 1174.83 1067.59 100.17 o 10 12 0 9.73 -13.76 40.51 o 12 12 0 259.45 446.44 87.79 o 14 12 0 0.03 -34.48 76.16 o 1 13 0 19.03 48.25 16.50 o 3 13 0 1379.01 1426.96 89.19 o 5 13 0 2459.19 2715.16 155.03 o 7 13 0 1871.10 1575.63 132.10 o 9 13 0 558.07 449.22 64.16 o 11 13 0 139.49 132.15 60.79 o 13 13 0 127.63 118.97 80.61 o 0 14 0 1725.35 2132.89 177.12 o 2 14 0 141.09 189.65 25.34 o 4 14 0 4221.79 3712.86 200.06 o 6 14 0 11.21 -43.16 28.93 o 8 14 0 791.74 809.18 86.21 o 10 14 0 0.19 -32.15 44.74 o 12 14 0 89.90 229.30 78.83 o 1 15 0 2537.66 2517.54 151.96 o 3 15 0 2160.72 2269.51 148.01 o 5 15 0 1385.62 1595.31 114.88 o 7 15 0 1159.87 1144.87 107.06 o 9 15 0 557.77 574.79 76.74 o 11 15 0 465.87 365.03 87.78 o 13 15 0 15.07 -45.75 80.74 o 0 16 0 4927.98 5601.35 416.84 o 2 16 0 0.05 -19.90 23.20 o 4 16 0 525.15 583.10 59.82 o 6 16 0 6.63 -31.65 30.21 o 8 16 0 399.92 317.04 56.08 o 10 16 0 2.33 -14.21 44.12 o 12 16 0 1.32 86.70 66.34 o 1 17 0 2881.12 2932.53 211.54 o 3 17 0 2031.62 2145.44 145.91 o 5 17 0 3304.43 3380.06 214.52 o 7 17 0 1187.14 1303.12 167.05 o 9 17 0 91.92 90.31 45.75 o 11 17 0 207.14 265.62 79.68 o 0 18 0 2156.19 2386.57 262.39 o 2 18 0 493.85 426.72 51.83 o 4 18 0 91.49 161.33 37.60 o 6 18 0 6.59 29.62 31.84 o 8 18 0 2.62 -2.51 37.60 o 10 18 0 157.18 123.57 54.05 o 12 18 0 13.35 62.78 63.82 o 1 19 0 1960.20 1796.23 147.79 o 3 19 0 514.20 635.85 63.08 o 5 19 0 1148.73 1108.51 150.42 o 7 19 0 6.66 40.43 35.90 o 9 19 0 308.05 263.48 63.04 o 11 19 0 42.75 101.44 64.49 o 0 20 0 832.90 965.19 138.95 o 2 20 0 337.47 217.99 60.17 o 4 20 0 150.65 70.63 33.17 o 6 20 0 453.13 339.96 91.30 o 8 20 0 3.84 -26.64 40.73 o 10 20 0 0.75 30.27 48.54 o 1 21 0 1771.86 1560.51 162.14 o 3 21 0 746.42 827.08 89.55 o 5 21 0 229.61 225.27 49.61 o 7 21 0 184.17 182.05 61.40 o 9 21 0 49.71 89.14 56.83 o 11 21 0 30.29 42.17 69.39 o 0 22 0 505.26 437.51 91.77 o 2 22 0 335.88 269.36 54.95 o 4 22 0 174.87 191.91 52.61 o 6 22 0 0.00 -19.77 40.44 o 8 22 0 29.49 41.75 51.17 o 10 22 0 4.17 71.67 55.23 o 1 23 0 492.85 469.72 71.32 o 3 23 0 413.89 433.89 70.68 o 5 23 0 29.53 58.74 55.11 o 7 23 0 153.33 212.54 86.27 o 9 23 0 70.45 150.80 77.59 o 0 24 0 15.89 37.51 58.41 o 2 24 0 28.37 -27.36 40.92 o 4 24 0 19.86 86.44 61.63 o 6 24 0 12.34 43.14 62.84 o 8 24 0 5.69 115.07 70.59 o 1 25 0 92.24 187.33 59.40 o 3 25 0 59.67 84.26 52.86 o 5 25 0 149.50 134.53 67.01 o 7 25 0 114.69 218.19 88.09 o 9 25 0 67.91 143.69 78.90 o 0 26 0 12.55 42.42 74.59 o 2 26 0 8.48 26.92 52.41 o 4 26 0 24.40 177.56 71.24 o 6 26 0 5.49 60.26 66.67 o 8 26 0 6.76 71.48 74.56 o 1 27 0 63.01 39.92 52.35 o 3 27 0 46.86 93.12 59.60 o 5 27 0 72.78 -56.68 59.32 o 7 27 0 27.11 -84.55 67.34 o 0 28 0 65.03 66.69 75.91 o 2 28 0 19.91 34.97 52.47 o 4 28 0 13.27 20.24 61.57 o 6 28 0 1.32 -69.52 63.48 o 1 29 0 37.41 78.51 60.98 o 3 29 0 23.19 41.69 75.35 o 5 29 0 29.10 59.27 77.75 o 0 30 0 66.48 129.14 111.16 o 2 30 0 24.63 -52.22 56.18 o 4 30 0 2.09 1.48 74.46 o 1 31 0 23.61 -61.33 59.28 o -15 1 1 14.93 91.86 85.34 o -13 1 1 740.42 884.58 162.34 o -11 1 1 6.32 -44.20 30.34 o -9 1 1 3698.30 3192.29 219.72 o -7 1 1 280.09 274.28 27.58 o -5 1 1 8069.65 7234.77 367.02 o -3 1 1 3869.23 3985.19 202.84 o -1 1 1 116525.05 128376.55 6384.30 o 1 1 1 5273.39 6112.29 338.95 o 3 1 1 195517.11 214913.27 10702.99 o 5 1 1 1552.42 1377.25 79.62 o 7 1 1 4034.44 3478.80 185.17 o 9 1 1 50.22 13.18 29.84 o 11 1 1 1073.94 1025.96 138.20 o 13 1 1 8.45 11.54 47.18 o -14 2 1 20.69 -37.99 46.82 o -12 2 1 38.98 7.70 39.84 o -10 2 1 3.20 -34.44 30.20 o -8 2 1 25.32 35.37 22.10 o -6 2 1 931.99 1149.07 78.78 o -4 2 1 349.73 360.20 27.00 o -2 2 1 326.57 379.56 29.03 o 0 2 1 17869.43 20836.07 1039.69 o 2 2 1 6194.54 7370.62 371.02 o 4 2 1 743.31 853.30 58.81 o 6 2 1 224.74 273.61 31.86 o 8 2 1 239.26 218.86 39.74 o 10 2 1 3.93 -43.04 28.69 o 12 2 1 1.11 -55.38 43.79 o 14 2 1 0.48 40.08 57.20 o -15 3 1 17.42 44.99 90.91 o -13 3 1 911.73 826.89 97.67 o -11 3 1 10.13 19.64 32.14 o -9 3 1 6794.03 6440.58 410.54 o -7 3 1 8.98 48.41 20.05 o -5 3 1 7424.95 6701.49 374.36 o -3 3 1 2144.39 2546.35 145.90 o -1 3 1 44841.00 51659.57 2574.83 o 1 3 1 77.22 60.74 8.52 o 3 3 1 30605.16 32645.14 1780.83 o 5 3 1 1028.31 949.68 59.41 o 7 3 1 5123.82 5112.31 292.03 o 9 3 1 81.28 54.65 45.20 o 11 3 1 1303.69 1403.77 126.93 o 13 3 1 35.55 14.56 51.65 o -14 4 1 3.18 -24.26 51.16 o -12 4 1 157.10 186.30 52.61 o -10 4 1 854.95 1016.82 113.16 o -8 4 1 167.63 283.78 38.00 o -6 4 1 392.95 485.40 64.26 o -4 4 1 1959.69 1955.27 104.40 o -2 4 1 5478.32 5912.71 298.61 o 0 4 1 747.94 1076.61 64.23 o 2 4 1 1405.76 1833.11 96.70 o 4 4 1 7817.21 8341.28 422.13 o 6 4 1 661.49 703.72 57.53 o 8 4 1 5.06 24.88 51.70 o 10 4 1 147.00 136.98 40.64 o 12 4 1 131.66 52.27 47.43 o 14 4 1 2.11 -8.40 53.93 o -15 5 1 20.70 27.03 51.10 o -13 5 1 619.29 833.63 98.57 o -11 5 1 30.37 41.64 36.76 o -9 5 1 6707.72 6326.67 402.05 o -7 5 1 2339.35 2229.84 139.78 o -5 5 1 18583.72 20355.57 1115.75 o -3 5 1 133.20 228.00 20.78 o -1 5 1 8631.91 7948.08 400.89 o 1 5 1 288.56 250.74 23.28 o 3 5 1 6265.39 5228.43 291.21 o 5 5 1 521.36 600.38 42.63 o 7 5 1 7079.24 6726.56 380.33 o 9 5 1 19.81 -8.46 39.94 o 11 5 1 1773.76 2120.96 172.52 o 13 5 1 1.98 20.07 50.61 o -14 6 1 5.85 47.60 51.51 o -12 6 1 264.75 251.61 121.31 o -10 6 1 544.46 376.73 62.29 o -8 6 1 148.04 131.12 28.51 o -6 6 1 1105.14 1062.20 88.99 o -4 6 1 7374.94 7651.39 388.91 o -2 6 1 3544.54 4207.65 215.88 o 0 6 1 10874.02 11743.33 590.71 o 2 6 1 4321.83 5875.83 299.10 o 4 6 1 4003.68 3747.12 194.33 o 6 6 1 1398.71 1350.29 83.55 o 8 6 1 219.67 334.86 44.18 o 10 6 1 19.25 26.69 35.47 o 12 6 1 136.74 61.01 48.99 o 14 6 1 17.80 60.57 73.33 o -15 7 1 0.23 -28.68 69.84 o -13 7 1 548.48 646.60 112.54 o -11 7 1 0.03 7.85 46.08 o -9 7 1 4965.48 4750.65 311.29 o -7 7 1 1005.17 1041.30 79.62 o -5 7 1 27028.35 29432.25 1473.98 o -3 7 1 272.95 285.09 27.50 o -1 7 1 14787.39 16281.57 817.25 o 1 7 1 33.24 161.38 26.61 o 3 7 1 9500.12 7958.25 445.36 o 5 7 1 598.73 689.30 48.82 o 7 7 1 7467.71 8041.77 453.66 o 9 7 1 21.42 125.74 36.79 o 11 7 1 1417.63 1476.35 148.93 o 13 7 1 11.41 90.42 69.21 o -14 8 1 20.63 -23.56 53.65 o -12 8 1 237.99 314.77 60.49 o -10 8 1 245.99 170.25 48.28 o -8 8 1 1731.45 1639.68 113.06 o -6 8 1 3858.76 3427.93 181.25 o -4 8 1 8688.11 8703.00 441.54 o -2 8 1 4957.76 4761.46 245.29 o 0 8 1 64.20 42.86 11.77 o 2 8 1 160.41 133.55 14.79 o 4 8 1 3055.04 3111.49 180.46 o 6 8 1 2098.44 2109.56 136.41 o 8 8 1 1646.67 1702.43 120.31 o 10 8 1 378.17 187.20 49.42 o 12 8 1 106.47 -61.81 60.71 o 14 8 1 26.07 71.16 70.78 o -13 9 1 374.23 441.31 74.26 o -11 9 1 17.18 17.93 36.09 o -9 9 1 2786.30 2716.65 173.53 o -7 9 1 172.15 192.13 34.54 o -5 9 1 10360.25 11188.34 566.71 o -3 9 1 131.90 236.53 25.29 o -1 9 1 16651.58 17184.03 950.96 o 1 9 1 506.00 486.80 44.20 o 3 9 1 8390.48 8107.03 411.59 o 5 9 1 703.55 702.09 51.06 o 7 9 1 4144.75 4351.57 252.83 o 9 9 1 254.66 373.99 55.32 o 11 9 1 551.87 575.01 201.89 o 13 9 1 59.20 33.01 65.27 o -14 10 1 34.69 78.74 63.02 o -12 10 1 160.73 183.88 115.49 o -10 10 1 499.83 501.03 65.29 o -8 10 1 777.19 812.91 89.28 o -6 10 1 2755.18 2766.26 153.68 o -4 10 1 6991.13 6933.38 356.42 o -2 10 1 3873.85 3388.20 178.53 o 0 10 1 8799.54 9806.78 497.42 o 2 10 1 3537.17 3360.07 177.04 o 4 10 1 3910.31 3541.17 188.45 o 6 10 1 3409.33 3235.93 195.89 o 8 10 1 1400.42 1513.36 111.28 o 10 10 1 94.20 36.82 47.40 o 12 10 1 210.72 153.10 75.12 o 14 10 1 18.43 -7.12 78.90 o -13 11 1 273.12 295.03 76.38 o -11 11 1 5.79 50.08 52.33 o -9 11 1 1175.51 1178.67 111.95 o -7 11 1 14.22 -30.12 20.08 o -5 11 1 6363.37 7509.66 387.29 o -3 11 1 1128.07 1094.84 71.40 o -1 11 1 2154.21 1330.00 92.35 o 1 11 1 1003.48 1091.27 66.65 o 3 11 1 878.39 672.51 48.20 o 5 11 1 1224.68 1216.99 79.01 o 7 11 1 2051.01 2446.16 159.38 o 9 11 1 112.36 139.01 41.17 o 11 11 1 229.67 290.02 70.42 o 13 11 1 24.80 125.53 72.02 o -14 12 1 91.64 196.12 85.90 o -12 12 1 97.63 108.64 89.91 o -10 12 1 284.42 211.37 68.25 o -8 12 1 1077.54 1038.24 107.73 o -6 12 1 2704.31 2641.38 168.19 o -4 12 1 3884.30 4263.70 225.32 o -2 12 1 58.25 139.93 22.38 o 0 12 1 5798.76 6102.23 314.78 o 2 12 1 1615.99 1311.63 91.01 o 4 12 1 11.90 36.81 17.28 o 6 12 1 1038.44 1030.73 95.72 o 8 12 1 1455.23 1455.58 125.70 o 10 12 1 170.92 206.27 65.48 o 12 12 1 125.59 248.11 76.24 o -13 13 1 98.33 121.71 66.58 o -11 13 1 12.08 80.38 57.75 o -9 13 1 815.53 770.89 83.65 o -7 13 1 28.60 48.02 25.97 o -5 13 1 3113.56 3300.22 181.31 o -3 13 1 83.07 90.69 21.29 o -1 13 1 7335.36 7627.67 390.22 o 1 13 1 614.97 587.56 45.33 o 3 13 1 1819.71 1411.61 99.77 o 5 13 1 529.37 561.80 57.39 o 7 13 1 1858.15 1969.04 158.59 o 9 13 1 59.66 31.54 73.36 o 11 13 1 146.24 21.66 55.26 o 13 13 1 2.22 166.11 77.05 o -12 14 1 144.09 170.89 124.23 o -10 14 1 447.72 471.45 80.72 o -8 14 1 987.81 776.80 81.19 o -6 14 1 972.21 1073.73 85.08 o -4 14 1 5378.23 5159.08 271.92 o -2 14 1 1412.18 1816.45 110.07 o 0 14 1 4692.28 4324.06 227.50 o 2 14 1 1481.91 1454.57 103.92 o 4 14 1 1555.99 1689.35 117.64 o 6 14 1 1179.44 940.73 91.83 o 8 14 1 672.72 684.50 81.27 o 10 14 1 172.41 70.91 55.43 o 12 14 1 174.37 169.35 159.35 o -13 15 1 6.15 -91.62 61.08 o -11 15 1 12.49 -8.06 71.24 o -9 15 1 157.63 223.78 48.93 o -7 15 1 87.15 185.52 43.34 o -5 15 1 1548.67 1258.40 96.83 o -3 15 1 104.62 47.21 21.14 o -1 15 1 1282.25 1396.93 101.73 o 1 15 1 8.48 -13.94 21.44 o 3 15 1 1824.60 2000.38 154.16 o 5 15 1 15.83 -35.67 32.04 o 7 15 1 589.66 537.28 69.42 o 9 15 1 2.65 9.69 38.91 o 11 15 1 90.62 132.13 108.53 o 13 15 1 3.55 -78.31 99.88 o -12 16 1 61.55 105.46 60.67 o -10 16 1 2.02 56.15 63.68 o -8 16 1 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