#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205160.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_2205160_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' 'Gao, Gen-Zhi' 'Pei, Hong-Xia' 'Zhang, Rui' _publ_section_title ; Aqua[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m370 _journal_page_last m372 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.954 _cell_angle_beta 102.770 _cell_angle_gamma 93.035 _cell_length_a 7.8382 _cell_length_b 9.0386 _cell_length_c 11.9884 _exptl_crystal_F_000 450.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file su6159Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 3409.63 3539.03 61.27 o 2 0 0 3972.40 4125.68 74.68 o 3 0 0 32.36 47.98 9.23 o 4 0 0 926.69 914.13 28.79 o 5 0 0 1389.26 1378.96 40.01 o 6 0 0 431.96 447.32 33.71 o 7 0 0 11.87 -30.61 20.41 o 8 0 0 9.74 0.88 26.14 o 9 0 0 4.61 12.85 29.75 o -9 1 0 4.50 -10.11 29.76 o -8 1 0 10.94 -7.39 25.69 o -7 1 0 254.76 313.08 42.95 o -6 1 0 10.62 23.49 17.19 o -5 1 0 5.28 -0.64 11.42 o -4 1 0 238.65 208.20 15.50 o -3 1 0 1123.61 1098.93 28.95 o -2 1 0 18824.18 18732.64 310.33 o -1 1 0 43.91 1.92 9.23 o 0 1 0 5272.56 5322.66 104.89 o 1 1 0 4759.95 5041.84 87.08 o 2 1 0 24.10 25.11 7.81 o 3 1 0 318.00 348.78 16.37 o 4 1 0 88.20 105.09 19.38 o 5 1 0 768.06 746.20 29.55 o 6 1 0 135.39 146.33 24.71 o 7 1 0 64.35 96.07 23.47 o 8 1 0 234.94 204.07 55.82 o 9 1 0 15.87 -2.57 25.60 o -9 2 0 12.78 25.05 31.81 o -8 2 0 113.20 54.00 47.91 o -7 2 0 178.90 202.58 37.40 o -6 2 0 752.49 729.39 42.38 o -5 2 0 13.71 37.80 16.77 o -4 2 0 7.87 9.76 11.05 o -3 2 0 1115.44 1056.37 26.89 o -2 2 0 55903.35 57048.11 1065.01 o -1 2 0 6359.79 6644.19 115.07 o 0 2 0 6352.18 6848.36 118.78 o 1 2 0 168.26 164.81 10.13 o 2 2 0 1388.65 1421.62 33.74 o 3 2 0 2364.03 2216.19 49.35 o 4 2 0 1960.64 1827.97 45.74 o 5 2 0 1.09 -3.21 15.78 o 6 2 0 498.92 515.88 37.67 o 7 2 0 36.93 28.40 18.94 o 8 2 0 22.13 5.04 18.02 o 9 2 0 35.05 27.00 49.77 o -9 3 0 12.23 -16.02 29.02 o -8 3 0 54.36 87.30 32.54 o -7 3 0 38.80 28.00 19.22 o -6 3 0 111.14 136.55 24.39 o -5 3 0 2.68 0.02 16.35 o -4 3 0 3612.03 3525.20 88.81 o -3 3 0 1231.21 1196.32 39.86 o -2 3 0 669.27 652.50 19.52 o -1 3 0 2101.96 1897.65 41.57 o 0 3 0 455.26 412.81 19.77 o 1 3 0 1563.85 1651.28 38.21 o 2 3 0 22.82 58.66 13.83 o 3 3 0 1796.61 1750.04 43.70 o 4 3 0 1795.18 1780.75 46.34 o 5 3 0 1614.71 1543.02 55.65 o 6 3 0 267.52 278.15 30.05 o 7 3 0 20.46 10.56 26.10 o 8 3 0 3.14 7.07 40.00 o 9 3 0 41.72 54.17 49.30 o -9 4 0 28.38 45.83 32.02 o -8 4 0 96.02 47.24 67.32 o -7 4 0 65.43 71.95 29.32 o -6 4 0 82.28 45.59 21.09 o -5 4 0 3.36 -11.79 16.06 o -4 4 0 5930.82 5747.31 133.18 o -3 4 0 1152.98 1116.94 65.48 o -2 4 0 2608.97 2595.79 56.20 o -1 4 0 76.02 87.77 11.48 o 0 4 0 213.24 243.55 21.56 o 1 4 0 3031.43 3080.58 65.60 o 2 4 0 2754.30 2699.01 72.71 o 3 4 0 863.31 895.82 30.94 o 4 4 0 1893.28 1915.49 61.31 o 5 4 0 457.35 457.42 47.48 o 6 4 0 3.72 32.19 25.85 o 7 4 0 75.89 143.80 37.10 o 8 4 0 3.04 80.29 33.97 o -9 5 0 0.36 -37.31 24.87 o -8 5 0 46.58 68.10 24.05 o -7 5 0 52.24 26.40 21.17 o -6 5 0 333.24 321.32 33.17 o -5 5 0 92.19 95.63 34.69 o -4 5 0 2.75 3.92 16.01 o -3 5 0 1261.62 1259.39 48.11 o -2 5 0 732.76 721.09 27.58 o -1 5 0 763.27 780.17 28.90 o 0 5 0 39.39 43.89 11.30 o 1 5 0 241.52 249.78 18.72 o 2 5 0 6344.11 6430.73 124.44 o 3 5 0 4862.17 4757.62 119.05 o 4 5 0 15.62 6.29 22.47 o 5 5 0 137.74 158.59 36.89 o 6 5 0 1.56 38.72 30.30 o 7 5 0 145.91 180.35 42.00 o 8 5 0 65.54 66.68 34.41 o -8 6 0 18.31 10.61 31.06 o -7 6 0 0.60 22.91 20.83 o -6 6 0 127.00 113.85 32.48 o -5 6 0 330.16 292.98 32.56 o -4 6 0 278.42 311.17 31.92 o -3 6 0 69.84 34.94 18.65 o -2 6 0 26.00 26.01 21.04 o -1 6 0 392.53 424.91 25.15 o 0 6 0 2993.08 2989.76 69.75 o 1 6 0 1815.19 1820.62 61.93 o 2 6 0 892.79 787.47 51.62 o 3 6 0 675.14 681.18 56.18 o 4 6 0 143.28 180.93 36.84 o 5 6 0 70.92 90.43 34.01 o 6 6 0 25.15 46.66 36.70 o 7 6 0 35.80 25.42 53.42 o -8 7 0 2.04 13.68 23.75 o -7 7 0 7.65 -3.06 21.20 o -6 7 0 2.91 -18.89 18.68 o -5 7 0 160.39 174.83 28.78 o -4 7 0 609.09 657.61 44.42 o -3 7 0 410.14 345.23 39.83 o -2 7 0 1.18 -23.23 15.49 o -1 7 0 5.36 -2.74 15.77 o 0 7 0 3660.51 3795.56 103.25 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35.25 o 1 10 0 0.23 20.28 41.19 o 2 10 0 26.02 86.84 69.96 o 3 10 0 0.54 30.07 26.50 o -3 11 0 175.30 345.64 72.59 o -2 11 0 240.09 271.94 48.69 o -1 11 0 64.48 25.90 30.60 o 0 11 0 2.54 -9.09 31.00 o 0 -11 1 125.33 210.97 43.10 o 1 -11 1 1.45 -1.90 28.50 o 2 -11 1 6.26 69.09 32.69 o 3 -11 1 0.48 35.81 28.81 o -3 -10 1 144.15 243.95 51.91 o -2 -10 1 119.92 217.56 47.07 o -1 -10 1 5.64 19.64 42.41 o 0 -10 1 2.67 51.61 29.82 o 1 -10 1 1.14 -3.97 26.31 o 2 -10 1 137.08 177.87 36.13 o 3 -10 1 73.19 121.30 33.79 o 4 -10 1 3.85 29.60 25.60 o 5 -10 1 84.28 140.05 34.44 o -5 -9 1 129.34 122.83 37.48 o -4 -9 1 0.05 16.85 26.48 o -3 -9 1 65.00 128.21 54.55 o -2 -9 1 445.80 458.35 51.31 o -1 -9 1 69.76 51.84 40.46 o 0 -9 1 31.36 9.39 32.59 o 1 -9 1 88.51 87.04 29.21 o 2 -9 1 308.70 317.10 44.45 o 3 -9 1 889.01 804.79 111.21 o 4 -9 1 202.67 191.94 56.37 o 5 -9 1 5.64 0.27 25.89 o 6 -9 1 10.07 28.97 24.08 o -6 -8 1 8.35 -17.96 61.33 o -5 -8 1 12.66 28.20 31.89 o -4 -8 1 191.25 233.97 40.93 o -3 -8 1 2.02 24.02 27.17 o -2 -8 1 14.74 24.38 22.66 o -1 -8 1 535.14 521.51 40.58 o 0 -8 1 83.02 100.08 23.06 o 1 -8 1 399.02 376.50 43.77 o 2 -8 1 190.68 178.58 34.67 o 3 -8 1 446.56 482.59 48.13 o 4 -8 1 1.61 -8.22 19.18 o 5 -8 1 4.65 -6.53 19.42 o 6 -8 1 30.74 41.53 22.93 o 7 -8 1 45.03 33.71 24.69 o -7 -7 1 9.72 -10.59 28.68 o -6 -7 1 2.00 -35.28 23.52 o -5 -7 1 144.48 127.83 35.17 o -4 -7 1 753.30 869.06 68.86 o -3 -7 1 835.34 767.98 61.14 o -2 -7 1 296.10 253.11 29.98 o -1 -7 1 677.20 627.94 40.19 o 0 -7 1 469.06 495.72 35.82 o 1 -7 1 3575.32 3600.18 95.89 o 2 -7 1 1121.01 1019.31 73.26 o 3 -7 1 461.61 409.29 46.27 o 4 -7 1 11.07 29.68 19.50 o 5 -7 1 354.03 348.75 36.13 o 6 -7 1 371.28 324.85 36.21 o 7 -7 1 85.57 94.53 25.29 o 8 -7 1 4.76 11.37 25.10 o -7 -6 1 2.40 6.86 26.12 o -6 -6 1 186.48 298.54 46.09 o -5 -6 1 18.91 -28.23 20.81 o -4 -6 1 8.83 -23.27 20.76 o -3 -6 1 2752.26 2720.74 159.53 o -2 -6 1 57.45 59.12 19.19 o -1 -6 1 621.78 648.58 38.29 o 0 -6 1 904.68 853.92 33.02 o 1 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