#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226904.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_2226904_Fobs loop_ _publ_author_name 'Zhao, Xiao-Fan' 'Li, Fang' _publ_section_title ; Bromido(2-{1-[2-(morpholin-4-yl)ethylimino]ethyl}phenolato)copper(II) ; _journal_coeditor_code HB5543 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m912 _journal_volume 66 _journal_year 2010 _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 90.059 _cell_angle_gamma 90.000 _cell_length_a 10.8080 _cell_length_b 17.1520 _cell_length_c 8.1070 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hb5543Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.70 _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 2 0 0 186.72 240.41 8.37 o 3 0 0 28.96 43.28 15.57 o 4 0 0 1181.16 1513.58 38.31 o 5 0 0 434.52 736.11 23.60 o 6 0 0 7196.01 7109.40 160.71 o 7 0 0 15048.44 14602.70 322.21 o 8 0 0 10863.88 10813.36 243.84 o 9 0 0 4025.82 3805.91 119.80 o 10 0 0 1.79 20.76 32.29 o 11 0 0 95.21 126.84 41.51 o 12 0 0 18.60 33.44 42.66 o 13 0 0 17.88 43.82 48.43 o 1 1 0 39.35 57.55 5.19 o 2 1 0 5727.04 6080.62 112.45 o 3 1 0 44.36 65.88 4.47 o 4 1 0 446.58 435.65 11.17 o 5 1 0 5289.58 5371.23 86.36 o 6 1 0 256.63 197.11 10.39 o 7 1 0 644.91 675.68 19.03 o 8 1 0 132.84 164.95 12.88 o 9 1 0 49.69 40.40 14.35 o 10 1 0 31.65 34.19 23.23 o 11 1 0 15.81 11.45 24.42 o 12 1 0 285.52 346.66 41.51 o 13 1 0 368.04 435.18 45.64 o 1 2 0 13.08 30.02 4.61 o 2 2 0 708.09 714.43 19.31 o 3 2 0 1087.39 991.19 22.64 o 4 2 0 2389.60 2535.16 42.82 o 5 2 0 196.60 238.64 9.91 o 6 2 0 7.26 18.59 7.13 o 7 2 0 24.95 30.29 8.87 o 8 2 0 67.09 84.40 12.50 o 9 2 0 112.18 128.50 17.15 o 10 2 0 353.42 412.35 28.89 o 11 2 0 11.40 4.45 31.13 o 12 2 0 1.34 -1.85 28.05 o 13 2 0 10.70 34.17 42.09 o 1 3 0 4381.67 4641.02 97.02 o 2 3 0 11395.58 11281.57 237.10 o 3 3 0 2088.16 2184.79 44.82 o 4 3 0 989.48 902.18 19.88 o 5 3 0 8933.02 8828.76 138.81 o 6 3 0 3312.14 3185.95 55.08 o 7 3 0 1580.23 1614.75 37.00 o 8 3 0 47.84 95.09 13.28 o 9 3 0 778.86 765.58 29.64 o 10 3 0 74.13 69.39 22.64 o 11 3 0 0.30 -6.81 34.02 o 12 3 0 230.71 297.03 38.22 o 13 3 0 497.01 509.95 47.69 o 1 4 0 25093.65 25017.10 505.81 o 2 4 0 9859.13 10368.09 213.45 o 3 4 0 220.90 223.26 10.35 o 4 4 0 645.04 666.93 19.36 o 5 4 0 7.67 73.05 7.05 o 6 4 0 5704.89 5632.61 101.99 o 7 4 0 8771.57 8591.08 152.25 o 8 4 0 7170.28 6789.52 135.58 o 9 4 0 2918.79 2710.79 64.28 o 10 4 0 76.79 76.44 18.84 o 11 4 0 22.57 28.86 27.23 o 12 4 0 5.93 -29.49 29.98 o 13 4 0 17.81 68.59 35.46 o 1 5 0 1746.25 1858.63 40.94 o 2 5 0 3.23 35.10 7.46 o 3 5 0 8.69 34.00 7.26 o 4 5 0 67.48 124.81 9.85 o 5 5 0 891.10 993.74 27.58 o 6 5 0 220.95 174.96 13.88 o 7 5 0 321.16 414.63 19.07 o 8 5 0 653.86 706.85 27.99 o 9 5 0 390.63 487.27 31.43 o 10 5 0 80.87 72.46 18.97 o 11 5 0 21.69 32.20 20.70 o 12 5 0 177.43 195.06 35.46 o 13 5 0 190.07 212.82 41.02 o 0 6 0 395.15 535.71 21.97 o 1 6 0 244.57 271.16 12.19 o 2 6 0 1009.83 940.43 22.51 o 3 6 0 3842.05 3796.45 85.11 o 4 6 0 11855.57 12006.26 250.42 o 5 6 0 1502.92 1512.36 37.31 o 6 6 0 2.17 24.96 10.89 o 7 6 0 27.01 26.56 13.07 o 8 6 0 119.63 127.31 17.24 o 9 6 0 146.94 123.37 18.91 o 10 6 0 824.23 808.02 34.07 o 11 6 0 17.73 28.62 20.24 o 12 6 0 91.54 94.22 33.31 o 13 6 0 60.85 33.44 54.20 o 1 7 0 857.77 771.11 23.44 o 2 7 0 4931.91 4760.05 90.91 o 3 7 0 5339.74 5456.67 103.27 o 4 7 0 360.39 254.66 15.72 o 5 7 0 5750.13 5760.85 127.51 o 6 7 0 3019.77 2957.50 73.30 o 7 7 0 1230.61 1265.97 42.06 o 8 7 0 11.20 17.52 18.31 o 9 7 0 631.78 611.51 29.14 o 10 7 0 426.56 382.89 27.22 o 11 7 0 73.43 48.28 20.94 o 12 7 0 71.21 109.20 29.10 o 13 7 0 377.14 328.63 66.88 o 0 8 0 12809.94 13095.24 447.40 o 1 8 0 11793.26 12020.61 255.30 o 2 8 0 7345.19 8094.50 150.66 o 3 8 0 113.05 117.87 8.87 o 4 8 0 93.22 68.21 12.82 o 5 8 0 137.15 103.65 14.92 o 6 8 0 2045.64 2047.08 56.34 o 7 8 0 3371.51 3247.25 81.76 o 8 8 0 2655.33 2546.68 62.63 o 9 8 0 684.95 628.96 30.40 o 10 8 0 183.25 160.32 23.31 o 11 8 0 25.70 28.43 22.29 o 12 8 0 23.01 21.77 24.22 o 1 9 0 16.48 3.93 8.60 o 2 9 0 30.20 5.82 8.14 o 3 9 0 124.86 124.86 14.08 o 4 9 0 61.37 59.47 13.75 o 5 9 0 0.20 -9.24 12.28 o 6 9 0 436.00 437.36 26.11 o 7 9 0 374.76 479.43 28.66 o 8 9 0 272.81 278.05 25.85 o 9 9 0 530.13 512.45 36.45 o 10 9 0 207.07 308.74 27.97 o 11 9 0 201.34 230.62 27.63 o 12 9 0 41.38 6.49 29.73 o 0 10 0 803.40 883.34 36.11 o 1 10 0 197.93 217.80 17.09 o 2 10 0 2711.62 2590.46 56.21 o 3 10 0 5347.29 5169.04 118.16 o 4 10 0 9652.03 9622.62 288.09 o 5 10 0 3236.83 3095.20 78.46 o 6 10 0 435.17 466.86 27.38 o 7 10 0 55.80 81.06 19.05 o 8 10 0 35.63 43.31 19.88 o 9 10 0 9.66 -5.27 17.82 o 10 10 0 436.13 450.88 31.81 o 11 10 0 309.44 371.13 32.45 o 12 10 0 304.91 285.78 40.45 o 1 11 0 499.71 448.29 25.48 o 2 11 0 2747.53 2827.23 61.64 o 3 11 0 677.94 624.47 31.14 o 4 11 0 366.79 369.31 33.90 o 5 11 0 1114.74 952.32 36.87 o 6 11 0 460.81 454.67 28.61 o 7 11 0 477.42 516.76 32.15 o 8 11 0 5.04 -12.13 18.83 o 9 11 0 514.29 520.55 31.78 o 10 11 0 163.95 129.72 25.49 o 11 11 0 10.87 -26.43 23.94 o 0 12 0 3226.49 3318.07 101.10 o 1 12 0 2721.06 2959.36 64.83 o 2 12 0 1078.23 1194.33 33.74 o 3 12 0 46.23 24.38 16.31 o 4 12 0 252.29 227.17 23.07 o 5 12 0 56.98 44.72 18.48 o 6 12 0 561.44 610.84 32.99 o 7 12 0 1418.51 1314.43 48.49 o 8 12 0 462.60 402.88 31.28 o 9 12 0 57.99 17.74 21.41 o 10 12 0 170.90 149.31 26.81 o 11 12 0 29.93 27.41 32.22 o 1 13 0 553.61 508.48 23.60 o 2 13 0 346.42 377.23 26.48 o 3 13 0 149.81 115.46 20.14 o 4 13 0 119.89 128.52 21.05 o 5 13 0 173.62 162.12 22.58 o 6 13 0 13.79 29.30 20.41 o 7 13 0 256.16 283.95 28.96 o 8 13 0 254.41 270.69 30.17 o 9 13 0 416.83 490.46 36.53 o 10 13 0 270.29 317.19 31.61 o 11 13 0 187.20 181.51 36.28 o 0 14 0 1230.93 1276.98 53.52 o 1 14 0 42.32 32.39 15.10 o 2 14 0 3251.57 3356.88 88.30 o 3 14 0 5169.99 5250.63 126.40 o 4 14 0 3802.76 3680.43 119.92 o 5 14 0 1695.64 1560.29 79.05 o 6 14 0 782.89 803.73 40.47 o 7 14 0 98.60 58.43 23.72 o 8 14 0 4.42 14.84 24.18 o 9 14 0 36.60 38.29 27.45 o 10 14 0 448.22 475.07 36.54 o 1 15 0 57.84 58.38 20.36 o 2 15 0 630.61 670.74 36.56 o 3 15 0 3.33 19.24 19.95 o 4 15 0 43.85 57.83 22.33 o 5 15 0 131.57 107.50 24.94 o 6 15 0 17.29 16.18 21.49 o 7 15 0 6.25 0.64 23.71 o 8 15 0 11.84 18.28 25.91 o 9 15 0 89.14 89.47 29.28 o 10 15 0 23.19 41.68 35.53 o 1 16 0 110.37 110.50 24.94 o 2 16 0 164.40 211.10 30.96 o 3 16 0 106.85 150.36 24.83 o 4 16 0 68.31 74.99 24.83 o 5 16 0 7.76 -15.21 24.68 o 6 16 0 52.54 76.82 27.57 o 7 16 0 114.24 60.50 28.31 o 8 16 0 1.46 22.33 29.09 o 9 16 0 93.36 82.45 32.23 o 1 17 0 553.36 548.25 37.14 o 2 17 0 374.91 339.67 32.98 o 3 17 0 243.16 205.94 30.15 o 4 17 0 47.00 39.36 25.44 o 5 17 0 316.26 260.43 32.78 o 6 17 0 90.40 89.44 29.03 o 7 17 0 177.62 204.85 34.46 o 8 17 0 323.99 412.62 48.69 o 0 18 0 0.51 -20.76 44.97 o 1 18 0 77.68 88.79 35.06 o 2 18 0 813.03 856.65 46.18 o 3 18 0 1731.82 1704.69 63.67 o 4 18 0 1141.45 1077.80 51.90 o 5 18 0 534.34 496.77 39.70 o 6 18 0 415.04 351.41 37.99 o 7 18 0 0.80 -9.03 28.70 o 1 19 0 27.24 -42.12 34.22 o 2 19 0 7.37 -11.85 25.44 o 3 19 0 4.14 -13.72 26.81 o 4 19 0 41.15 34.90 32.14 o 5 19 0 0.03 -36.36 27.82 o 6 19 0 1.97 -38.12 32.87 o 0 20 0 1.38 -35.75 51.89 o 1 20 0 20.58 3.46 48.43 o 2 20 0 0.21 31.25 39.93 o 3 20 0 42.85 22.03 31.45 o 4 20 0 42.40 11.74 30.24 o 5 20 0 4.18 -13.31 32.27 o 1 21 0 16.57 -45.56 47.28 o 2 21 0 86.48 67.41 42.80 o 3 21 0 161.32 79.19 42.30 o -13 1 1 247.13 324.97 43.62 o -12 1 1 295.90 273.71 54.77 o -11 1 1 35.94 45.63 26.76 o -10 1 1 5.01 203.81 28.87 o -9 1 1 25.83 293.27 64.32 o -8 1 1 521.41 736.12 61.12 o -7 1 1 5604.73 5103.65 84.62 o -6 1 1 8694.99 7801.64 124.13 o -5 1 1 8082.89 7965.36 125.49 o -4 1 1 2515.99 2329.13 55.13 o -3 1 1 1693.19 2261.75 40.51 o -1 1 1 5284.27 5447.38 98.59 o 0 1 1 16089.23 15925.45 373.97 o 1 1 1 7118.79 7149.28 142.81 o 2 1 1 21502.14 20057.24 305.25 o 3 1 1 3576.94 3634.66 58.66 o 4 1 1 848.97 907.14 34.77 o 6 1 1 7.19 867.75 533.31 o 7 1 1 1601.35 2004.58 73.53 o 8 1 1 2442.47 2328.60 45.32 o 9 1 1 2263.57 2066.82 52.63 o 10 1 1 763.33 681.23 30.75 o 11 1 1 11.72 3.34 23.96 o 12 1 1 7.32 47.18 29.75 o -13 2 1 166.33 278.15 63.42 o -12 2 1 987.19 947.75 55.37 o -11 2 1 1903.16 1730.06 70.50 o -10 2 1 675.82 725.14 42.80 o -9 2 1 446.85 533.43 28.37 o -6 2 1 334.08 374.23 21.50 o -5 2 1 6356.35 5868.88 100.73 o -4 2 1 6478.00 5939.11 129.79 o -3 2 1 13807.68 14319.51 256.19 o -2 2 1 3853.23 3798.86 80.96 o -1 2 1 1171.07 1348.91 26.88 o 0 2 1 210.60 321.22 10.23 o 1 2 1 2376.42 2239.99 45.90 o 2 2 1 5.10 635.98 149.90 o 3 2 1 13749.52 14385.33 220.71 o 4 2 1 43.31 753.71 400.12 o 5 2 1 178.21 862.05 412.81 o 6 2 1 1370.10 1304.75 27.33 o 7 2 1 8900.77 8127.27 131.12 o 8 2 1 3159.81 3067.19 70.33 o 9 2 1 954.79 824.01 27.92 o 10 2 1 314.55 356.08 23.39 o 11 2 1 140.68 515.46 36.14 o 12 2 1 41.58 235.23 50.74 o 13 2 1 286.54 259.45 55.35 o -13 3 1 137.93 189.44 39.54 o -12 3 1 213.32 255.68 37.48 o -11 3 1 386.62 398.89 52.47 o -10 3 1 650.01 587.13 32.15 o -9 3 1 282.45 550.47 84.96 o -8 3 1 1300.90 1494.07 64.01 o -7 3 1 4080.85 3613.24 76.42 o -6 3 1 3556.83 3186.33 58.72 o -5 3 1 6692.79 6178.32 106.01 o -4 3 1 7648.99 6946.94 151.14 o -3 3 1 1068.93 1296.72 32.94 o -1 3 1 14024.58 13299.73 237.85 o 0 3 1 21304.97 21973.40 456.46 o 1 3 1 4932.29 5906.88 112.77 o 2 3 1 12998.20 11943.77 183.08 o 3 3 1 2853.90 2485.98 41.76 o 4 3 1 1799.32 2325.05 92.22 o 6 3 1 665.81 992.84 58.22 o 7 3 1 1488.04 1749.83 59.04 o 8 3 1 4295.97 4208.35 103.07 o 9 3 1 2808.16 2542.42 55.43 o 10 3 1 83.57 197.65 20.95 o 11 3 1 6.60 90.52 24.10 o 12 3 1 47.16 70.34 42.66 o 13 3 1 30.50 63.42 49.58 o -13 4 1 75.46 48.22 35.03 o -12 4 1 95.22 144.47 33.31 o -11 4 1 25.74 170.60 32.58 o -10 4 1 238.43 172.68 24.15 o -9 4 1 188.03 197.94 19.44 o -8 4 1 185.16 225.16 18.22 o -7 4 1 476.08 446.21 20.97 o -6 4 1 45.98 71.51 10.61 o -5 4 1 83.97 90.96 7.65 o -4 4 1 222.55 331.33 13.32 o -2 4 1 4115.91 4183.44 90.55 o -1 4 1 3555.49 3663.01 69.04 o 0 4 1 3110.73 3467.39 65.43 o 1 4 1 2202.27 2378.23 46.18 o 2 4 1 718.43 1174.58 29.22 o 3 4 1 2248.26 2373.90 54.11 o 4 4 1 504.25 507.04 13.80 o 5 4 1 260.23 318.14 12.29 o 6 4 1 159.14 197.75 11.60 o 7 4 1 72.70 169.46 15.11 o 8 4 1 49.54 116.33 14.54 o 9 4 1 69.15 139.18 16.84 o 10 4 1 55.52 95.48 19.49 o 11 4 1 484.06 505.17 30.32 o 12 4 1 127.28 183.34 48.43 o 13 4 1 0.07 -24.22 47.28 o -13 5 1 132.87 234.88 42.38 o -12 5 1 365.52 403.28 42.40 o -11 5 1 4.76 4.25 22.62 o -10 5 1 494.83 682.39 32.06 o -9 5 1 218.58 562.08 41.63 o -8 5 1 41.89 306.25 23.72 o -7 5 1 5034.08 4444.22 103.46 o -6 5 1 9326.28 8589.71 184.24 o -5 5 1 3182.33 3005.65 81.42 o -4 5 1 1744.89 1610.79 42.04 o -3 5 1 182.73 512.68 29.52 o -2 5 1 6331.22 8219.83 247.16 o -1 5 1 16860.78 19792.57 353.82 o 0 5 1 8208.26 8776.36 159.77 o 1 5 1 30549.29 29978.54 531.29 o 2 5 1 21088.36 20508.16 366.53 o 3 5 1 2804.44 2717.87 68.26 o 4 5 1 389.31 521.39 30.92 o 5 5 1 1154.55 1611.23 35.93 o 6 5 1 2237.55 3299.03 107.59 o 7 5 1 695.26 1322.16 57.62 o 8 5 1 1379.15 1383.72 36.19 o 9 5 1 1444.04 1499.09 43.53 o 10 5 1 1129.05 1044.85 38.00 o 11 5 1 0.52 -6.54 18.52 o 12 5 1 97.89 267.41 41.56 o 13 5 1 10.08 111.85 54.20 o -13 6 1 95.90 77.08 38.91 o -12 6 1 265.46 254.23 39.54 o -11 6 1 623.86 622.20 56.37 o -10 6 1 800.60 847.76 39.78 o -9 6 1 230.46 216.86 21.23 o -8 6 1 38.07 222.89 60.26 o -5 6 1 1451.55 1317.85 38.58 o -4 6 1 1606.72 1336.47 45.12 o -3 6 1 3983.79 4006.77 108.01 o -2 6 1 213.13 329.53 26.46 o -1 6 1 122.89 230.30 10.51 o 0 6 1 2310.74 2437.65 49.40 o 1 6 1 936.45 811.22 21.30 o 2 6 1 1292.56 1442.08 35.12 o 3 6 1 3301.02 3642.93 70.97 o 4 6 1 20.74 204.28 16.35 o 5 6 1 993.96 1145.49 24.77 o 6 6 1 2137.22 2185.08 70.45 o 7 6 1 3457.76 3306.61 66.62 o 8 6 1 1859.55 1695.81 45.85 o 9 6 1 83.93 86.98 18.44 o 10 6 1 27.88 116.12 21.97 o 11 6 1 1.73 85.67 27.76 o 12 6 1 108.37 96.04 30.56 o 13 6 1 205.95 156.82 55.35 o -13 7 1 186.96 193.93 41.56 o -12 7 1 206.59 195.85 31.28 o -11 7 1 293.41 277.04 29.94 o -10 7 1 898.28 880.72 42.68 o -9 7 1 883.27 847.32 41.78 o -8 7 1 877.72 868.43 43.18 o -7 7 1 1736.71 1645.95 49.26 o -6 7 1 1933.26 1742.31 67.94 o -5 7 1 3309.60 2927.03 71.83 o -4 7 1 5100.30 5000.72 132.57 o -3 7 1 6182.15 6048.16 132.12 o -2 7 1 4479.32 4322.51 90.21 o -1 7 1 4463.31 4535.61 87.25 o 0 7 1 10427.26 11180.29 203.97 o 1 7 1 3917.61 3994.69 77.61 o 2 7 1 3118.81 3031.20 60.94 o 3 7 1 4400.39 4522.36 93.70 o 4 7 1 2697.06 2723.41 56.02 o 5 7 1 1158.46 1198.74 46.24 o 6 7 1 2403.48 2411.62 51.13 o 7 7 1 1481.85 1500.93 37.95 o 8 7 1 1596.86 1556.42 44.23 o 9 7 1 806.03 772.92 31.90 o 10 7 1 218.72 310.32 25.66 o 11 7 1 189.71 193.79 31.61 o 12 7 1 131.46 187.48 34.15 o 13 7 1 24.31 63.42 55.35 o -12 8 1 41.83 85.24 29.01 o -11 8 1 37.79 196.23 41.00 o -10 8 1 99.22 109.38 21.92 o -9 8 1 215.80 204.23 22.39 o -8 8 1 617.95 635.29 33.17 o -7 8 1 2376.61 2245.82 62.44 o -6 8 1 384.42 401.88 24.10 o -5 8 1 77.55 118.36 15.95 o -4 8 1 123.36 477.04 84.75 o -3 8 1 1340.80 1450.96 40.67 o -2 8 1 249.43 366.67 17.06 o -1 8 1 5476.10 5734.97 109.53 o 0 8 1 2162.38 2286.12 48.67 o 1 8 1 2068.87 2457.65 59.47 o 2 8 1 1448.63 1303.11 31.95 o 3 8 1 2639.28 2737.81 60.98 o 4 8 1 2553.04 2492.63 53.07 o 5 8 1 476.97 480.38 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