#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211881.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_2211881_Fobs loop_ _publ_author_name 'Liu, Zheng' 'Zhang, Shu-Hua' 'Feng, Xiao-Zhen' 'Li, Guang-Zhao' 'Lin, Yuan-Bin' _publ_section_title ; {3-[(E)-(5-Bromo-2-oxidophenyl)methylamino]propanoato-\k^3^O,N,O'}(1,10-phenanthroline-\k^2^N,N')copper(II) dihydrate ; _journal_coeditor_code LH2236 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m156 _journal_page_last m158 _journal_volume 63 _journal_year 2007 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.468 _cell_angle_gamma 90.000 _cell_length_a 11.1200 _cell_length_b 5.3808 _cell_length_c 18.3930 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file lh2236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fxz19 in Pn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.26 _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, 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 5 0 -21 1.14 -18.90 40.37 o 4 1 -21 24.34 -6.74 41.51 o 5 1 -21 69.24 46.08 44.83 o 4 0 -20 62.88 45.34 39.37 o 3 1 -20 23.38 43.52 38.67 o 4 1 -20 144.27 117.01 44.68 o 5 1 -20 8.45 26.72 34.63 o 6 1 -20 52.83 80.74 36.21 o 3 2 -20 87.76 75.47 45.29 o 4 2 -20 63.65 -2.54 42.58 o 5 2 -20 58.27 38.36 48.18 o 2 3 -20 2.35 -5.82 49.45 o 3 0 -19 142.69 136.36 36.83 o 5 0 -19 382.74 353.47 50.96 o 7 0 -19 90.10 107.60 53.56 o 3 1 -19 451.35 467.15 51.96 o 4 1 -19 14.89 19.36 23.84 o 5 1 -19 70.81 119.19 30.11 o 6 1 -19 89.36 77.25 32.63 o 7 1 -19 65.03 84.92 43.13 o 2 2 -19 276.53 307.63 50.54 o 3 2 -19 46.41 50.39 42.06 o 4 2 -19 233.46 213.76 44.70 o 5 2 -19 79.74 149.47 56.59 o 6 2 -19 153.24 253.30 149.90 o 2 3 -19 121.32 155.76 50.59 o 4 3 -19 122.85 94.59 54.30 o 4 0 -18 60.88 88.73 35.63 o 6 0 -18 294.20 339.56 54.89 o 8 0 -18 147.93 164.36 58.81 o 2 1 -18 113.25 98.48 34.75 o 3 1 -18 106.56 117.37 25.42 o 4 1 -18 117.92 197.14 30.25 o 5 1 -18 100.55 74.89 28.59 o 6 1 -18 147.76 198.01 41.90 o 7 1 -18 56.79 53.82 30.68 o 8 1 -18 76.46 119.54 36.02 o 1 2 -18 42.84 38.16 39.65 o 2 2 -18 126.51 137.85 41.93 o 3 2 -18 299.33 300.96 49.12 o 4 2 -18 28.21 36.36 46.19 o 5 2 -18 222.34 384.84 121.85 o 6 2 -18 31.04 77.20 59.73 o 7 2 -18 85.14 143.40 90.15 o 1 3 -18 76.53 58.00 41.77 o 2 3 -18 24.89 -13.82 43.65 o 3 3 -18 102.35 51.09 49.89 o 4 3 -18 18.15 -23.95 48.49 o 5 3 -18 44.64 28.56 50.83 o 6 3 -18 23.00 -21.89 49.95 o 0 4 -18 6.39 20.36 46.80 o 1 4 -18 15.78 22.90 48.46 o 3 0 -17 165.12 195.26 34.84 o 5 0 -17 86.76 66.00 36.11 o 7 0 -17 67.83 75.85 42.54 o 1 1 -17 385.49 383.41 45.91 o 2 1 -17 28.08 58.09 31.45 o 3 1 -17 70.79 83.13 21.70 o 4 1 -17 69.62 118.68 23.42 o 5 1 -17 152.04 220.57 56.24 o 6 1 -17 51.53 56.80 28.35 o 7 1 -17 38.34 56.15 30.18 o 8 1 -17 15.20 22.59 30.82 o 9 1 -17 106.76 1256.86 1198.74 o 1 2 -17 104.64 101.26 36.74 o 2 2 -17 431.99 429.25 50.02 o 3 2 -17 228.55 238.01 45.14 o 4 2 -17 55.54 49.97 36.59 o 5 2 -17 87.48 90.96 45.14 o 6 2 -17 93.74 82.49 47.15 o 7 2 -17 67.60 14.94 45.10 o 8 2 -17 45.53 68.46 114.39 o 0 3 -17 335.73 371.07 48.95 o 1 3 -17 3.75 -21.63 37.53 o 2 3 -17 140.20 179.75 41.51 o 3 3 -17 3.58 -56.72 37.81 o 4 3 -17 74.89 71.38 45.05 o 5 3 -17 7.03 -25.02 41.27 o 6 3 -17 65.38 6.39 43.04 o 7 3 -17 11.07 -48.68 44.18 o 0 4 -17 103.92 128.97 45.71 o 1 4 -17 26.49 950.64 76.15 o 2 4 -17 46.66 47.94 50.17 o 3 4 -17 57.33 -43.33 42.95 o 4 4 -17 68.01 64.71 56.36 o 2 0 -16 1036.69 1053.05 61.37 o 4 0 -16 231.70 303.01 40.46 o 6 0 -16 234.49 264.15 47.98 o 8 0 -16 38.83 65.74 47.98 o 10 0 -16 145.69 75.80 45.99 o 0 1 -16 148.36 123.15 31.80 o 1 1 -16 146.07 197.71 34.16 o 2 1 -16 598.48 603.64 33.54 o 3 1 -16 123.54 145.68 22.70 o 4 1 -16 369.68 465.08 118.41 o 5 1 -16 335.63 423.30 99.43 o 6 1 -16 120.12 278.55 65.10 o 7 1 -16 10.90 32.67 31.44 o 8 1 -16 24.31 50.96 27.36 o 9 1 -16 7.61 6.40 29.52 o 10 1 -16 93.02 44.91 29.19 o 0 2 -16 67.17 56.49 32.02 o 1 2 -16 595.86 529.00 50.96 o 2 2 -16 408.40 396.03 47.98 o 3 2 -16 233.25 307.89 47.33 o 4 2 -16 48.78 62.09 34.64 o 5 2 -16 218.48 266.29 51.13 o 6 2 -16 31.92 1.57 43.30 o 7 2 -16 11.62 -1.12 37.51 o 8 2 -16 19.15 4.96 36.70 o 9 2 -16 10.92 -34.18 32.30 o -1 3 -16 208.70 231.93 43.33 o 0 3 -16 13.65 11.31 35.63 o 2 3 -16 7.88 -37.38 40.55 o 3 3 -16 411.79 441.01 57.39 o 4 3 -16 39.08 51.07 48.31 o 5 3 -16 79.18 130.89 52.47 o 6 3 -16 22.65 -6.10 46.85 o 7 3 -16 45.19 -19.53 42.98 o 8 3 -16 1.62 -21.83 42.78 o -1 4 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3 -15 57.90 50.21 34.58 o 0 3 -15 52.99 55.03 35.50 o 1 3 -15 18.27 30.09 32.52 o 2 3 -15 224.18 242.08 48.97 o 3 3 -15 58.58 46.82 44.83 o 4 3 -15 276.46 283.11 51.48 o 5 3 -15 107.14 60.43 42.78 o 6 3 -15 398.20 354.15 50.87 o 7 3 -15 4.31 -17.04 35.67 o 8 3 -15 68.07 13.60 36.90 o -2 4 -15 169.91 176.82 44.24 o -1 4 -15 49.50 79.76 41.97 o 0 4 -15 119.99 95.27 40.68 o 1 4 -15 51.54 17.02 45.21 o 2 4 -15 63.45 63.12 48.05 o 3 4 -15 67.01 69.09 53.41 o 4 4 -15 208.35 180.28 58.57 o 5 4 -15 104.09 31.93 49.49 o 6 4 -15 162.00 81.99 50.72 o 0 0 -14 1657.20 1630.32 75.89 o 2 0 -14 240.42 245.91 31.34 o 4 0 -14 617.05 541.42 45.88 o 6 0 -14 348.32 293.76 40.50 o 8 0 -14 508.83 517.76 54.46 o -1 1 -14 837.55 805.48 51.29 o 0 1 -14 1246.62 1242.59 43.82 o 1 1 -14 329.94 360.69 22.36 o 2 1 -14 127.98 193.22 32.80 o 3 1 -14 24.98 23.58 16.99 o 4 1 -14 201.17 214.20 25.04 o 5 1 -14 144.64 170.33 38.04 o 6 1 -14 284.50 366.58 76.23 o 7 1 -14 36.30 58.98 27.52 o 8 1 -14 364.12 369.49 120.25 o 9 1 -14 101.23 108.80 35.25 o 10 1 -14 131.29 71.64 34.15 o 11 1 -14 43.86 27.88 30.83 o -2 2 -14 172.99 226.49 34.84 o -1 2 -14 907.41 871.82 57.17 o 0 2 -14 49.47 85.16 30.88 o 1 2 -14 176.40 254.02 39.91 o 2 2 -14 106.34 105.66 34.69 o 3 2 -14 259.12 315.76 41.99 o 4 2 -14 184.55 204.12 43.30 o 5 2 -14 57.47 55.38 35.19 o 6 2 -14 130.17 96.71 42.95 o 7 2 -14 224.11 161.12 40.24 o 8 2 -14 71.72 54.72 42.10 o 9 2 -14 165.63 73.79 42.71 o 10 2 -14 43.19 35.87 44.05 o -2 3 -14 8.51 -4.79 30.22 o -1 3 -14 614.62 621.64 52.55 o 0 3 -14 19.65 -0.24 31.27 o 1 3 -14 239.56 314.01 42.36 o 2 3 -14 192.51 163.98 40.57 o 3 3 -14 45.54 66.62 39.45 o 4 3 -14 23.33 46.56 44.88 o 5 3 -14 169.12 133.85 44.88 o 6 3 -14 14.59 27.69 44.24 o 7 3 -14 104.10 47.35 39.10 o 8 3 -14 5.11 4.72 43.24 o 9 3 -14 140.19 59.95 45.05 o -3 4 -14 171.27 224.00 44.11 o -2 4 -14 96.15 181.22 43.48 o -1 4 -14 211.09 288.64 50.56 o 0 4 -14 41.75 106.71 45.53 o 1 4 -14 105.83 149.22 49.91 o 2 4 -14 10.73 4.88 45.88 o 3 4 -14 302.03 225.53 57.74 o 4 4 -14 3.51 -8.99 49.97 o 5 4 -14 111.80 79.39 50.94 o 6 4 -14 11.19 -14.02 47.79 o 7 4 -14 10.99 -4.70 46.39 o -2 5 -14 85.74 134.52 48.22 o -1 5 -14 31.97 89.84 48.92 o 0 5 -14 26.72 72.19 45.80 o 1 5 -14 20.47 110.55 56.56 o 2 5 -14 32.17 18.06 48.11 o 3 5 -14 25.80 23.60 51.50 o -1 0 -13 1256.45 1108.85 59.73 o 1 0 -13 4143.97 3986.26 169.60 o 3 0 -13 1031.25 935.76 53.98 o 5 0 -13 897.72 862.74 54.61 o 7 0 -13 80.56 57.13 33.40 o 9 0 -13 132.97 93.01 40.57 o 11 0 -13 199.68 185.53 55.44 o -2 1 -13 397.38 301.50 33.79 o -1 1 -13 1492.58 1459.40 72.04 o 0 1 -13 331.62 297.48 34.01 o 1 1 -13 1322.33 1323.62 41.01 o 2 1 -13 571.77 621.31 30.95 o 3 1 -13 679.44 755.40 51.50 o 4 1 -13 129.17 195.74 34.93 o 5 1 -13 345.63 305.77 42.34 o 6 1 -13 38.00 53.10 30.86 o 7 1 -13 237.47 222.91 32.01 o 8 1 -13 106.39 161.77 42.11 o 9 1 -13 269.61 217.45 47.17 o 10 1 -13 199.34 105.85 43.20 o 11 1 -13 66.51 31.96 25.85 o -2 2 -13 968.47 812.26 54.26 o -1 2 -13 87.81 127.09 29.59 o 0 2 -13 625.69 636.40 49.16 o 1 2 -13 264.44 277.01 40.50 o 2 2 -13 233.80 256.95 36.87 o 3 2 -13 33.79 10.65 32.65 o 4 2 -13 320.08 351.57 45.40 o 5 2 -13 103.53 108.24 36.33 o 6 2 -13 199.28 181.90 41.53 o 7 2 -13 48.86 39.30 39.67 o 8 2 -13 1.18 12.20 39.52 o 9 2 -13 43.37 2.65 36.33 o 10 2 -13 165.78 117.42 42.38 o -3 3 -13 273.78 272.85 38.47 o -2 3 -13 366.46 330.70 41.55 o -1 3 -13 36.34 79.26 29.72 o 0 3 -13 682.93 595.72 51.92 o 1 3 -13 174.80 287.59 41.68 o 2 3 -13 90.96 255.75 43.67 o 3 3 -13 347.01 327.70 46.93 o 4 3 -13 105.98 172.56 48.79 o 5 3 -13 118.18 144.72 48.88 o 6 3 -13 170.44 106.68 46.56 o 7 3 -13 27.54 -33.13 41.12 o 8 3 -13 33.59 2.62 42.52 o 9 3 -13 16.69 61.70 47.20 o -3 4 -13 32.81 51.13 35.58 o -1 4 -13 126.99 171.35 44.46 o 0 4 -13 179.64 258.83 51.15 o 1 4 -13 108.38 92.73 45.67 o 2 4 -13 282.48 344.26 58.20 o 3 4 -13 183.70 219.73 55.57 o 4 4 -13 166.60 240.86 57.63 o 5 4 -13 29.91 17.50 48.01 o 6 4 -13 48.64 35.65 49.25 o 7 4 -13 16.15 -13.32 46.63 o 8 4 -13 107.49 3.06 40.61 o -3 5 -13 21.78 46.23 42.10 o -2 5 -13 31.52 71.41 46.10 o -1 5 -13 47.01 68.56 46.96 o 0 5 -13 13.90 42.76 50.83 o 1 5 -13 90.90 144.19 56.27 o 2 5 -13 17.17 -11.42 53.65 o 3 5 -13 33.40 -23.31 44.07 o 4 5 -13 28.78 33.29 43.48 o 0 0 -12 1339.11 1153.37 61.08 o 2 0 -12 2087.30 1857.64 92.73 o 4 0 -12 4308.78 4073.32 175.22 o 6 0 -12 1010.83 954.40 97.46 o 8 0 -12 242.91 250.79 39.67 o 10 0 -12 15.60 9.80 37.90 o 12 0 -12 81.97 87.57 55.90 o -1 1 -12 206.67 262.08 31.07 o 0 1 -12 539.29 508.47 23.62 o 1 1 -12 168.03 194.93 28.72 o 2 1 -12 560.65 512.92 40.90 o 3 1 -12 510.77 506.19 43.37 o 4 1 -12 1525.85 1480.71 78.43 o 5 1 -12 554.34 515.75 44.09 o 6 1 -12 817.16 751.55 54.09 o 7 1 -12 84.52 90.13 33.48 o 8 1 -12 464.28 421.20 49.06 o 9 1 -12 28.02 34.44 30.51 o 10 1 -12 14.08 30.92 28.76 o 11 1 -12 8.50 35.36 32.42 o -3 2 -12 37.85 21.26 23.34 o -2 2 -12 211.02 182.46 31.82 o -1 2 -12 43.82 29.39 25.37 o 0 2 -12 56.56 30.88 22.94 o 1 2 -12 507.54 436.75 44.20 o 2 2 -12 122.47 157.66 34.05 o 3 2 -12 603.88 619.15 49.69 o 4 2 -12 107.36 92.31 36.52 o 5 2 -12 842.23 909.30 65.48 o 6 2 -12 366.53 378.97 48.97 o 7 2 -12 532.55 431.76 47.98 o 8 2 -12 104.05 122.04 39.45 o 9 2 -12 186.57 174.50 47.55 o 10 2 -12 43.34 30.27 44.57 o 11 2 -12 68.49 54.24 48.49 o -4 3 -12 30.09 63.47 29.90 o -3 3 -12 45.30 68.24 29.04 o -2 3 -12 59.13 106.18 32.35 o -1 3 -12 92.29 69.81 33.11 o 0 3 -12 74.10 73.00 30.40 o 1 3 -12 743.91 725.04 58.24 o 2 3 -12 641.87 710.74 60.52 o 3 3 -12 397.19 361.34 47.57 o 4 3 -12 7.34 4.48 40.44 o 5 3 -12 569.27 627.85 61.00 o 6 3 -12 24.99 31.87 37.25 o 7 3 -12 74.75 66.38 45.42 o 8 3 -12 59.79 -3.67 38.25 o 9 3 -12 72.02 74.80 41.14 o 10 3 -12 18.99 0.66 47.81 o -4 4 -12 23.99 6.28 31.65 o -3 4 -12 152.61 225.79 43.59 o -2 4 -12 11.08 9.10 33.77 o -1 4 -12 167.33 201.12 45.51 o 0 4 -12 40.98 24.89 35.56 o 1 4 -12 295.15 367.42 55.09 o 2 4 -12 69.90 126.78 43.48 o 3 4 -12 556.44 607.97 59.62 o 4 4 -12 309.86 304.37 57.69 o 5 4 -12 228.97 193.53 49.62 o 6 4 -12 25.65 5.42 47.22 o 7 4 -12 46.26 7.13 49.16 o 8 4 -12 33.71 -13.76 42.36 o -4 5 -12 11.48 54.30 40.57 o -2 5 -12 10.96 35.45 42.67 o -1 5 -12 120.88 173.41 51.46 o 0 5 -12 72.30 87.63 45.32 o 1 5 -12 108.06 137.98 55.44 o 2 5 -12 54.43 72.30 47.81 o 3 5 -12 10.43 2.71 50.21 o 4 5 -12 56.18 78.56 52.47 o 5 5 -12 40.61 19.64 42.65 o -1 0 -11 6999.09 7087.44 277.64 o 1 0 -11 1349.16 1368.60 61.35 o 3 0 -11 314.51 262.64 27.36 o 5 0 -11 707.08 764.06 52.57 o 7 0 -11 742.30 735.08 45.64 o 9 0 -11 673.50 699.15 50.03 o 11 0 -11 105.16 120.55 46.76 o -3 1 -11 1575.32 1597.67 71.32 o -2 1 -11 753.98 611.76 39.85 o -1 1 -11 1805.98 1721.13 45.89 o 0 1 -11 212.31 210.41 27.91 o 1 1 -11 388.01 449.30 33.75 o 2 1 -11 76.31 107.73 22.57 o 3 1 -11 25.72 40.04 23.34 o 4 1 -11 461.84 485.43 43.00 o 5 1 -11 611.18 576.96 45.05 o 6 1 -11 441.35 421.55 41.77 o 7 1 -11 381.11 329.10 40.57 o 8 1 -11 199.10 284.53 45.58 o 9 1 -11 325.76 339.36 46.76 o 10 1 -11 54.74 68.64 32.88 o 11 1 -11 278.45 198.23 42.39 o 12 1 -11 55.97 76.77 31.29 o -4 2 -11 579.48 628.03 43.98 o -3 2 -11 545.46 479.18 41.82 o -2 2 -11 1980.91 1959.73 92.34 o -1 2 -11 209.35 231.76 30.97 o 0 2 -11 509.78 604.91 44.92 o 1 2 -11 129.61 121.56 29.92 o 2 2 -11 31.29 18.61 26.81 o 3 2 -11 248.83 251.36 36.06 o 4 2 -11 805.98 853.66 58.20 o 5 2 -11 102.13 152.11 38.91 o 6 2 -11 542.05 498.95 49.08 o 7 2 -11 13.56 59.68 37.90 o 8 2 -11 363.10 333.06 48.40 o 9 2 -11 128.06 123.83 40.90 o 10 2 -11 364.57 333.87 48.31 o 11 2 -11 16.36 7.41 45.14 o -4 3 -11 237.54 285.04 39.50 o -3 3 -11 48.43 18.06 26.90 o -2 3 -11 1181.60 1154.69 68.89 o -1 3 -11 18.09 33.59 30.47 o 0 3 -11 653.23 713.61 54.79 o 1 3 -11 312.99 281.78 40.85 o 2 3 -11 165.36 203.63 39.74 o 3 3 -11 156.87 296.36 49.34 o 4 3 -11 407.54 474.13 55.68 o 5 3 -11 179.16 241.86 49.89 o 6 3 -11 432.20 390.14 48.66 o 7 3 -11 72.38 11.85 43.57 o 8 3 -11 225.92 178.79 46.50 o 9 3 -11 22.43 4.83 40.39 o 10 3 -11 115.34 118.60 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