#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212034.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_2212034_Fobs loop_ _publ_author_name 'Feng, Xiao-Zhen' 'Zhang, Shu-Hua' 'Liu, Zheng' 'Li, Guang-Zhao' 'Jin, Li-Xia' _publ_section_title ; Aqua(2,2'-bipyridyl-\k^2^N,N'){2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-methylpentanoato-\k^3^N,O,O'}copper(II) 2.5-hydrate ; _journal_coeditor_code BI2135 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m529 _journal_page_last m531 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.522 _cell_angle_gamma 90.000 _cell_length_a 19.4632 _cell_length_b 6.3913 _cell_length_c 20.3024 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bi2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060914a in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.85 _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' 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 10 -4 0 1615.29 1383.72 152.14 o 11 -4 0 796.52 660.57 102.99 o 6 -3 0 905.73 1001.52 107.98 o 7 -3 0 2012.99 1890.99 175.86 o 8 -3 0 907.68 866.47 101.43 o 9 -3 0 3011.38 2697.64 241.10 o 10 -3 0 672.73 582.01 86.11 o 11 -3 0 887.06 865.19 102.64 o 12 -3 0 419.71 458.23 83.97 o 13 -3 0 769.55 823.24 111.97 o 14 -3 0 433.01 479.88 96.36 o 17 -3 0 5.12 -122.51 100.86 o 18 -3 0 145.20 111.25 159.46 o 19 -3 0 69.36 -60.04 153.84 o 20 -3 0 241.58 249.20 184.39 o 21 -3 0 130.08 250.48 188.74 o 4 -2 0 346.83 338.58 50.35 o 5 -2 0 48.70 53.84 27.71 o 6 -2 0 129.45 115.24 33.98 o 7 -2 0 19.98 72.50 30.98 o 8 -2 0 151.40 230.11 37.24 o 9 -2 0 15.28 70.31 99.89 o 10 -2 0 279.20 307.04 47.79 o 11 -2 0 64.02 154.50 89.45 o 12 -2 0 3.82 35.89 33.45 o 13 -2 0 9.67 20.79 37.39 o 14 -2 0 125.80 124.16 47.14 o 15 -2 0 75.27 58.42 46.28 o 16 -2 0 42.78 -4.35 42.68 o 17 -2 0 9.30 29.17 112.35 o 18 -2 0 12.08 -75.43 108.26 o 19 -2 0 23.70 -78.42 135.05 o 20 -2 0 4.26 9.40 149.06 o 21 -2 0 54.89 274.41 171.71 o 22 -2 0 10.67 232.89 182.40 o 2 -1 0 636.58 750.16 69.16 o 3 -1 0 17081.22 18823.93 912.10 o 4 -1 0 2862.31 3005.04 160.72 o 5 -1 0 6093.67 5800.64 276.17 o 6 -1 0 3798.89 3633.10 195.97 o 7 -1 0 382.42 474.65 92.44 o 8 -1 0 368.52 478.84 99.28 o 9 -1 0 2644.21 2758.19 159.57 o 10 -1 0 2014.61 1984.82 127.42 o 11 -1 0 1611.84 1549.41 105.32 o 12 -1 0 3391.26 3149.82 184.39 o 13 -1 0 1162.52 1092.85 92.25 o 14 -1 0 1357.89 1434.98 108.79 o 15 -1 0 173.31 209.60 56.22 o 16 -1 0 961.13 1045.09 238.22 o 17 -1 0 32.18 7.83 58.90 o 18 -1 0 1487.51 1498.14 124.88 o 19 -1 0 61.19 133.43 60.23 o 20 -1 0 176.93 193.84 72.39 o 21 -1 0 0.10 -46.50 137.03 o 22 -1 0 18.56 23.08 120.44 o 2 0 0 25139.35 27496.45 1346.75 o 3 0 0 1868.25 2691.64 280.56 o 4 0 0 1163.19 1286.27 75.60 o 5 0 0 3979.23 4498.78 235.02 o 6 0 0 147.89 191.32 86.35 o 7 0 0 2307.72 2206.84 113.11 o 8 0 0 1092.41 1250.72 88.14 o 9 0 0 226.70 397.11 71.36 o 10 0 0 5385.14 5474.20 246.30 o 11 0 0 544.27 842.91 167.91 o 12 0 0 4104.29 5367.79 294.85 o 13 0 0 10286.31 11593.78 601.92 o 14 0 0 27.59 288.72 115.38 o 15 0 0 4352.71 4019.02 553.82 o 16 0 0 1333.07 1548.34 264.71 o 17 0 0 1062.65 933.89 102.27 o 18 0 0 52.25 39.46 51.79 o 19 0 0 874.16 1069.77 112.28 o 20 0 0 124.67 91.86 62.73 o 21 0 0 32.24 34.40 65.72 o 22 0 0 298.16 247.76 75.82 o 23 0 0 152.02 420.84 165.52 o 1 1 0 20491.91 22426.62 1089.89 o 2 1 0 759.36 722.31 68.52 o 3 1 0 18425.29 17008.70 1344.05 o 4 1 0 3100.94 3043.16 242.46 o 5 1 0 5417.95 5042.55 346.09 o 6 1 0 4018.83 3797.30 151.80 o 7 1 0 240.14 275.72 31.07 o 8 1 0 337.99 401.70 63.07 o 9 1 0 2486.39 2752.82 118.92 o 10 1 0 2013.97 2091.53 92.79 o 11 1 0 1362.59 1384.66 71.43 o 12 1 0 3309.87 2960.39 217.91 o 13 1 0 1241.16 1130.16 192.03 o 14 1 0 1261.67 1175.03 104.10 o 15 1 0 165.83 167.92 56.47 o 16 1 0 1002.08 992.70 105.78 o 17 1 0 30.64 81.48 58.83 o 18 1 0 1436.86 1373.71 122.90 o 19 1 0 65.87 108.46 67.25 o 20 1 0 223.58 305.97 85.31 o 21 1 0 0.75 -21.65 56.22 o 22 1 0 23.97 -33.22 64.60 o 0 2 0 1150.62 1075.31 105.34 o 1 2 0 131.95 96.46 24.72 o 2 2 0 511.89 458.40 33.23 o 3 2 0 112.43 112.36 19.25 o 4 2 0 348.94 340.79 53.48 o 5 2 0 41.77 28.70 28.49 o 6 2 0 136.91 150.49 43.65 o 7 2 0 22.94 79.05 39.96 o 8 2 0 153.29 149.41 33.02 o 9 2 0 14.52 13.28 22.76 o 10 2 0 273.28 293.02 37.48 o 11 2 0 63.40 95.49 87.53 o 12 2 0 4.06 11.43 30.90 o 13 2 0 7.31 14.09 42.37 o 14 2 0 125.68 125.04 54.12 o 15 2 0 73.45 87.48 53.15 o 16 2 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560.01 516.86 53.31 o 8 4 0 782.27 879.63 67.56 o 9 4 0 3589.94 3676.88 162.50 o 10 4 0 1600.39 1521.73 108.94 o 11 4 0 1021.50 974.30 82.93 o 12 4 0 1034.18 933.94 82.44 o 13 4 0 870.34 840.41 79.36 o 14 4 0 4.25 -38.32 60.54 o 15 4 0 401.69 592.45 100.91 o 16 4 0 264.10 357.81 123.14 o 17 4 0 107.52 90.30 70.38 o 18 4 0 90.48 13.39 74.33 o 19 4 0 434.65 630.52 118.09 o 1 5 0 1753.53 1938.89 146.33 o 2 5 0 85.15 57.64 43.35 o 3 5 0 969.11 1104.60 103.20 o 4 5 0 33.13 -5.55 36.04 o 5 5 0 534.61 538.99 77.77 o 6 5 0 1996.42 2107.87 155.95 o 7 5 0 393.17 427.93 71.91 o 8 5 0 535.16 709.04 197.43 o 9 5 0 286.73 403.06 77.15 o 10 5 0 147.11 184.72 63.00 o 11 5 0 17.98 -44.83 45.85 o 12 5 0 194.41 243.26 67.26 o 13 5 0 11.55 -22.14 46.79 o 14 5 0 315.81 444.49 121.78 o 15 5 0 226.16 295.21 110.82 o 16 5 0 314.03 457.90 169.93 o 17 5 0 45.94 72.84 76.82 o 0 6 0 9.39 8.05 57.90 o 1 6 0 48.58 14.04 44.12 o 2 6 0 149.27 223.06 63.01 o 3 6 0 11.04 4.81 39.76 o 4 6 0 23.32 23.25 46.91 o 5 6 0 3.71 -23.43 62.24 o 6 6 0 16.14 -5.85 61.45 o 7 6 0 39.98 -35.28 62.60 o 8 6 0 55.31 111.98 73.92 o 9 6 0 37.77 49.29 66.13 o 10 6 0 30.18 27.14 66.37 o 11 6 0 141.61 286.55 96.01 o 12 6 0 25.23 37.35 71.44 o 13 6 0 0.43 -16.03 61.05 o 14 6 0 0.98 -66.45 81.97 o 1 7 0 49.11 95.40 57.71 o 2 7 0 9.29 -17.52 69.58 o 3 7 0 91.73 168.37 95.72 o 4 7 0 3.06 57.19 83.11 o 5 7 0 77.47 62.85 152.92 o 6 7 0 2.68 11.99 80.84 o 7 7 0 12.36 65.35 95.01 o 8 7 0 22.55 -6.96 84.68 o 9 7 0 5.88 19.60 85.71 o 9 -4 1 386.23 522.19 86.11 o 10 -4 1 95.91 60.68 49.43 o 11 -4 1 114.40 77.42 53.27 o 12 -4 1 92.72 42.16 50.50 o -21 -3 1 11.35 56.26 179.98 o -20 -3 1 357.43 261.38 183.61 o -19 -3 1 23.42 -71.94 141.10 o -18 -3 1 285.38 146.36 155.47 o -17 -3 1 109.54 -36.97 126.77 o -16 -3 1 969.53 801.87 173.58 o -15 -3 1 80.45 -26.78 111.32 o -13 -3 1 976.04 927.23 122.72 o -12 -3 1 535.64 446.05 76.21 o -11 -3 1 2702.52 2689.02 234.05 o -10 -3 1 1101.16 1059.85 114.25 o -9 -3 1 4282.77 4163.91 337.04 o -8 -3 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0.13 49.04 o 20 0 1 0.19 -18.62 55.31 o 21 0 1 0.59 -8.35 54.84 o 22 0 1 35.76 41.00 62.83 o 23 0 1 0.07 24.08 139.20 o -22 1 1 57.19 110.65 81.37 o -21 1 1 64.98 15.33 70.74 o -20 1 1 292.84 456.24 119.83 o -19 1 1 1.95 -20.20 56.73 o -18 1 1 599.63 694.24 103.58 o -17 1 1 97.82 92.39 58.26 o -16 1 1 479.67 634.89 87.01 o -15 1 1 818.84 956.43 95.99 o -14 1 1 1064.11 1139.01 98.48 o -13 1 1 1087.29 1112.57 211.65 o -12 1 1 2251.03 2114.57 104.72 o -11 1 1 1839.96 1718.51 84.67 o -10 1 1 2453.19 2516.14 106.38 o -9 1 1 3052.80 3121.22 133.57 o -8 1 1 369.00 378.59 36.83 o -7 1 1 1948.06 2010.06 86.39 o -6 1 1 2185.98 2098.78 111.48 o -5 1 1 5161.69 4559.71 242.49 o -4 1 1 2496.62 2830.34 140.15 o -3 1 1 1923.21 1928.70 93.68 o -2 1 1 5069.40 4835.52 234.27 o -1 1 1 11962.12 12327.31 664.34 o 0 1 1 1070.61 910.33 43.03 o 1 1 1 11097.35 10394.81 792.32 o 2 1 1 2859.36 2728.12 217.45 o 3 1 1 26867.58 24472.17 1853.60 o 6 1 1 242.59 199.70 30.43 o 7 1 1 363.07 344.21 47.86 o 8 1 1 1426.83 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