#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205159.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_2205159_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' 'Gao, Gen-Zhi' _publ_section_title ; Bis(4-bromo-2-formylphenolato-\k^2^O,O')copper(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m354 _journal_page_last m355 _journal_volume 61 _journal_year 2005 _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 95.305 _cell_angle_gamma 90.000 _cell_length_a 16.2360 _cell_length_b 5.6055 _cell_length_c 8.0914 _exptl_crystal_F_000 446.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file su6158Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.10 _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 1 0 0 118.96 124.15 14.30 o 2 0 0 5366.98 6231.12 230.69 o 3 0 0 786.74 871.28 31.08 o 4 0 0 261.22 258.13 13.86 o 5 0 0 6677.63 7812.17 444.50 o 6 0 0 2126.46 2668.16 116.83 o 7 0 0 16204.55 22486.71 808.49 o 8 0 0 1692.36 2171.25 70.68 o 9 0 0 7947.75 10874.54 373.19 o 10 0 0 194.31 231.00 41.81 o 11 0 0 187.45 220.66 19.67 o 12 0 0 4754.02 5668.77 212.40 o 13 0 0 1087.59 1304.19 71.18 o 14 0 0 598.43 672.54 72.07 o 15 0 0 756.33 872.02 85.33 o 16 0 0 1221.48 1245.48 185.10 o 17 0 0 23.85 44.24 40.14 o 18 0 0 47.31 21.04 36.91 o 19 0 0 469.59 554.79 101.18 o 20 0 0 101.42 85.19 52.59 o 21 0 0 295.67 317.37 79.04 o 1 1 0 2336.33 2734.17 62.08 o 2 1 0 3733.78 4968.49 135.05 o 3 1 0 10799.17 12717.13 277.30 o 4 1 0 6674.20 8538.51 175.09 o 5 1 0 6576.81 7373.29 152.98 o 6 1 0 379.96 455.82 15.55 o 7 1 0 376.83 402.87 16.56 o 8 1 0 2781.50 3657.70 98.36 o 9 1 0 1017.98 1199.20 35.20 o 10 1 0 2656.83 2968.68 74.00 o 11 1 0 1589.95 1603.99 146.15 o 12 1 0 1694.08 1774.49 56.25 o 13 1 0 404.45 418.34 36.43 o 14 1 0 144.78 130.89 23.93 o 15 1 0 66.14 67.54 20.50 o 16 1 0 299.74 292.06 74.44 o 17 1 0 380.83 349.03 46.49 o 18 1 0 238.84 320.46 51.40 o 19 1 0 175.65 116.11 25.60 o 20 1 0 24.86 10.35 24.37 o 0 2 0 2580.28 2891.96 93.98 o 1 2 0 2476.25 2837.87 65.59 o 2 2 0 332.02 382.71 13.40 o 3 2 0 1851.70 2035.95 54.41 o 4 2 0 748.46 783.95 44.03 o 5 2 0 535.78 576.81 21.27 o 6 2 0 8569.26 10022.15 224.03 o 7 2 0 32.75 31.21 7.91 o 8 2 0 1348.98 1248.99 38.22 o 9 2 0 86.28 88.50 11.81 o 10 2 0 1196.09 1162.35 55.41 o 11 2 0 707.26 637.67 53.26 o 12 2 0 145.93 161.50 19.16 o 13 2 0 1376.03 1071.30 71.14 o 14 2 0 75.44 77.83 20.40 o 15 2 0 754.30 549.59 156.50 o 16 2 0 2.70 11.87 14.78 o 17 2 0 98.90 112.28 37.90 o 18 2 0 126.41 123.99 34.10 o 19 2 0 2.35 10.35 17.19 o 20 2 0 44.37 33.57 20.79 o 1 3 0 30.18 35.19 6.38 o 2 3 0 706.29 764.41 24.24 o 3 3 0 111.15 103.07 8.59 o 4 3 0 122.96 144.19 16.30 o 5 3 0 14.30 15.86 8.39 o 6 3 0 10.24 10.81 8.30 o 7 3 0 15.90 4.82 8.73 o 8 3 0 77.09 92.04 12.99 o 9 3 0 51.41 59.69 12.21 o 10 3 0 33.79 27.21 10.96 o 11 3 0 41.36 45.99 11.89 o 12 3 0 27.20 17.90 12.63 o 13 3 0 6.25 2.49 11.70 o 14 3 0 0.03 -5.63 13.95 o 15 3 0 7.74 6.06 16.67 o 16 3 0 5.80 20.02 17.04 o 17 3 0 25.00 27.60 19.40 o 18 3 0 1.19 6.98 16.80 o 19 3 0 0.02 -4.10 22.25 o 0 4 0 0.56 5.67 9.64 o 1 4 0 2283.82 2147.98 68.50 o 2 4 0 428.03 372.80 20.93 o 3 4 0 1573.37 1456.98 47.51 o 4 4 0 2088.18 1922.01 58.78 o 5 4 0 366.88 358.88 46.24 o 6 4 0 909.03 868.26 55.73 o 7 4 0 21.18 12.59 11.04 o 8 4 0 1837.71 1841.80 60.56 o 9 4 0 23.19 16.35 11.39 o 10 4 0 41.79 40.32 13.62 o 11 4 0 97.33 86.46 15.52 o 12 4 0 0.09 14.64 13.69 o 13 4 0 323.93 302.14 43.68 o 14 4 0 25.31 11.39 18.67 o 15 4 0 257.26 186.26 31.47 o 16 4 0 9.60 0.21 17.76 o 17 4 0 52.45 42.85 24.28 o 1 5 0 18.03 13.89 12.18 o 2 5 0 137.50 149.34 20.37 o 3 5 0 52.92 56.36 13.72 o 4 5 0 1324.66 1257.34 46.98 o 5 5 0 65.96 49.95 14.29 o 6 5 0 2.42 1.14 11.78 o 7 5 0 4.02 -5.44 11.64 o 8 5 0 127.59 120.97 19.40 o 9 5 0 96.56 111.21 19.34 o 10 5 0 2.80 16.95 13.63 o 11 5 0 193.78 175.08 30.32 o 12 5 0 65.27 56.57 19.36 o 13 5 0 27.05 31.73 18.42 o 14 5 0 0.00 -0.47 21.82 o 15 5 0 7.97 9.34 27.38 o 0 6 0 531.86 460.79 56.99 o 1 6 0 42.74 38.01 16.75 o 2 6 0 359.66 293.16 29.20 o 3 6 0 62.70 58.35 18.31 o 4 6 0 39.55 38.10 16.86 o 5 6 0 127.26 130.98 23.26 o 6 6 0 0.46 8.69 15.49 o 7 6 0 299.43 301.19 29.14 o 8 6 0 33.44 42.00 16.95 o 9 6 0 286.86 306.61 30.83 o 10 6 0 180.06 199.15 30.62 o 11 6 0 108.71 98.76 25.08 o 1 7 0 4.76 9.20 15.44 o 2 7 0 6.22 23.81 17.23 o 3 7 0 2.37 -5.22 15.59 o 4 7 0 20.49 38.98 19.35 o 5 7 0 0.13 27.64 31.99 o -20 1 1 22.62 37.17 44.23 o -19 1 1 2.25 14.12 40.74 o -18 1 1 416.87 403.41 39.87 o -17 1 1 30.55 15.35 19.30 o -16 1 1 667.49 656.88 105.89 o -15 1 1 0.45 13.45 17.81 o -14 1 1 130.35 130.86 28.54 o -13 1 1 275.57 313.45 23.86 o -12 1 1 453.03 465.98 29.82 o -11 1 1 3581.53 3738.65 99.74 o -10 1 1 3.32 7.30 6.36 o -9 1 1 5267.74 5731.74 135.04 o -8 1 1 116.93 183.14 17.59 o -7 1 1 1139.09 943.79 32.28 o -6 1 1 3625.89 3727.05 81.23 o -5 1 1 210.71 175.99 10.66 o -4 1 1 6142.72 6390.20 154.04 o -3 1 1 6.74 17.59 3.58 o -2 1 1 8291.25 8676.26 176.18 o -1 1 1 1.33 11.77 2.88 o 0 1 1 18524.53 19716.17 394.68 o 1 1 1 7513.72 6784.13 263.32 o 2 1 1 558.22 737.30 24.82 o 3 1 1 5788.41 5614.79 175.43 o 4 1 1 446.62 614.58 17.69 o 5 1 1 4870.89 4424.62 178.07 o 6 1 1 872.22 898.41 32.18 o 7 1 1 3825.81 4316.68 107.54 o 8 1 1 555.30 531.75 19.38 o 9 1 1 82.71 76.20 9.97 o 10 1 1 2890.40 3201.51 127.68 o 11 1 1 16.05 21.30 10.99 o 12 1 1 2590.29 2772.66 95.65 o 13 1 1 82.82 108.89 17.85 o 14 1 1 69.02 96.28 22.90 o 15 1 1 74.95 93.12 23.72 o 16 1 1 46.21 53.58 21.98 o 17 1 1 344.94 354.96 59.68 o 18 1 1 0.59 -8.51 20.50 o 19 1 1 247.16 202.02 65.00 o 20 1 1 3.02 -6.62 21.99 o -20 2 1 218.35 202.71 35.19 o -19 2 1 125.21 115.88 27.59 o -18 2 1 35.96 48.83 20.97 o -17 2 1 25.45 14.93 28.79 o -16 2 1 183.42 115.89 27.13 o -15 2 1 190.54 154.05 26.66 o -14 2 1 357.00 333.36 26.22 o -13 2 1 1695.37 1529.64 80.49 o -12 2 1 1148.54 1007.59 39.66 o -11 2 1 544.09 550.41 31.40 o -10 2 1 0.42 2.54 7.93 o -9 2 1 345.77 339.22 32.05 o -8 2 1 1202.90 1311.03 40.08 o -7 2 1 4329.71 4692.94 111.30 o -6 2 1 1968.02 2103.93 55.06 o -5 2 1 4213.98 4709.28 109.23 o -4 2 1 2589.21 3169.24 80.91 o -3 2 1 192.42 245.18 12.71 o -2 2 1 82.50 113.10 7.56 o -1 2 1 6909.15 8059.99 165.83 o 0 2 1 6523.73 7156.88 156.34 o 1 2 1 3509.87 3883.66 87.68 o 2 2 1 5405.38 5532.18 151.57 o 3 2 1 271.33 326.34 17.04 o 4 2 1 725.58 732.06 35.58 o 5 2 1 520.87 539.12 18.40 o 6 2 1 2551.90 2798.58 66.99 o 7 2 1 1403.68 1325.91 36.48 o 8 2 1 4011.06 4041.82 119.12 o 9 2 1 897.07 776.03 29.01 o 10 2 1 306.53 308.13 32.20 o 11 2 1 103.36 121.75 15.64 o 12 2 1 310.87 292.00 56.32 o 13 2 1 168.25 168.55 42.08 o 14 2 1 690.96 626.55 111.80 o 15 2 1 443.58 377.63 82.81 o 16 2 1 127.36 133.52 39.42 o 17 2 1 146.34 140.73 33.31 o 18 2 1 9.20 16.90 16.99 o 19 2 1 4.75 0.87 17.22 o -19 3 1 94.05 47.46 23.16 o -18 3 1 4.21 25.46 25.32 o -17 3 1 713.64 565.17 53.29 o -16 3 1 70.70 50.15 20.31 o -15 3 1 740.18 594.04 60.86 o -14 3 1 123.32 121.44 20.15 o -13 3 1 127.54 141.22 17.69 o -12 3 1 553.71 609.81 57.04 o -11 3 1 376.74 345.28 52.90 o -10 3 1 1972.13 1912.37 61.56 o -9 3 1 417.24 413.34 29.19 o -8 3 1 3684.28 3773.95 95.88 o -7 3 1 339.65 381.47 44.54 o -6 3 1 1146.77 1223.37 39.57 o -5 3 1 4719.79 5443.55 128.84 o -4 3 1 348.82 436.10 32.98 o -3 3 1 6366.29 6714.62 142.73 o -2 3 1 111.70 129.25 9.88 o -1 3 1 5647.59 5958.51 134.55 o 0 3 1 116.30 164.09 12.42 o 1 3 1 369.65 328.10 14.97 o 2 3 1 6395.48 6686.42 149.98 o 3 3 1 19.93 19.06 5.91 o 4 3 1 8283.07 8545.65 190.13 o 5 3 1 65.50 99.30 12.21 o 6 3 1 3875.89 3832.57 110.22 o 7 3 1 87.39 95.39 12.90 o 8 3 1 241.00 239.04 17.94 o 9 3 1 1266.96 1155.56 73.54 o 10 3 1 48.28 29.65 13.30 o 11 3 1 1917.77 1793.35 137.12 o 12 3 1 238.68 177.28 27.21 o 13 3 1 672.58 650.03 113.33 o 14 3 1 136.75 104.71 23.64 o 15 3 1 136.94 112.20 27.99 o 16 3 1 149.22 157.68 28.99 o 17 3 1 20.75 10.24 16.93 o 18 3 1 291.31 262.53 40.81 o -17 4 1 2.75 2.72 19.81 o -16 4 1 8.01 26.34 28.00 o -15 4 1 25.35 42.22 22.13 o -14 4 1 126.81 116.98 30.67 o -13 4 1 228.27 213.67 26.64 o -12 4 1 292.86 237.86 23.13 o -11 4 1 76.69 72.03 15.68 o -10 4 1 149.75 153.52 18.93 o -9 4 1 1.58 -11.07 10.20 o -8 4 1 5.24 1.07 10.87 o -7 4 1 961.60 996.74 38.83 o -6 4 1 426.66 434.00 38.71 o -5 4 1 587.66 591.41 28.57 o -4 4 1 638.21 608.59 28.49 o -3 4 1 78.19 74.80 12.82 o -2 4 1 13.23 17.51 9.69 o -1 4 1 664.97 647.06 27.41 o 0 4 1 589.48 564.10 27.09 o 1 4 1 472.44 454.42 20.09 o 2 4 1 318.74 318.28 20.08 o 3 4 1 157.32 157.73 15.61 o 4 4 1 758.67 785.99 35.40 o 5 4 1 290.61 323.26 21.54 o 6 4 1 534.44 526.11 26.67 o 7 4 1 148.10 165.85 18.10 o 8 4 1 778.25 786.91 34.16 o 9 4 1 74.82 79.22 15.38 o 10 4 1 1.61 6.53 13.03 o 11 4 1 140.58 152.33 21.74 o 12 4 1 19.53 8.90 13.91 o 13 4 1 22.51 20.55 17.24 o 14 4 1 116.84 90.14 23.71 o 15 4 1 98.45 85.02 32.16 o 16 4 1 53.08 19.28 44.98 o 17 4 1 11.76 32.69 39.43 o -15 5 1 13.80 11.45 29.16 o -14 5 1 106.86 92.10 22.65 o -13 5 1 115.28 130.57 25.61 o -12 5 1 81.32 117.20 24.48 o -11 5 1 270.26 261.50 27.34 o -10 5 1 53.82 55.52 17.30 o -9 5 1 249.31 271.50 25.79 o -8 5 1 200.40 218.94 23.76 o -7 5 1 377.06 383.06 41.64 o -6 5 1 37.82 39.99 14.96 o -5 5 1 108.65 126.24 18.25 o -4 5 1 1074.80 989.42 40.46 o -3 5 1 374.99 414.48 26.44 o -2 5 1 604.23 557.65 32.43 o -1 5 1 117.16 117.74 18.73 o 0 5 1 381.82 348.82 27.12 o 1 5 1 186.10 184.56 21.64 o 2 5 1 75.60 93.90 17.51 o 3 5 1 352.44 352.67 26.13 o 4 5 1 344.81 351.24 24.89 o 5 5 1 746.05 719.74 34.54 o 6 5 1 6.29 10.94 12.53 o 7 5 1 187.16 224.33 22.86 o 8 5 1 444.87 447.58 29.86 o 9 5 1 169.38 220.08 26.89 o 10 5 1 59.61 80.24 19.77 o 11 5 1 14.08 10.58 16.39 o 12 5 1 170.24 199.55 27.07 o 13 5 1 43.41 41.68 22.61 o 14 5 1 100.31 100.60 29.96 o -11 6 1 0.01 16.90 16.92 o -10 6 1 2.07 -15.70 15.45 o -9 6 1 13.44 -4.79 15.05 o -8 6 1 0.17 0.12 13.55 o -7 6 1 2.84 0.15 13.37 o -6 6 1 16.38 -9.71 15.33 o -5 6 1 10.43 17.76 15.55 o -4 6 1 110.05 111.95 21.39 o -3 6 1 36.03 30.04 15.98 o -2 6 1 81.90 93.26 20.79 o -1 6 1 16.90 15.85 15.59 o 0 6 1 8.98 -3.13 13.83 o 1 6 1 2.64 7.03 14.34 o 2 6 1 0.50 0.28 13.14 o 3 6 1 3.92 7.85 14.57 o 4 6 1 0.95 13.83 15.43 o 5 6 1 0.40 4.18 15.07 o 6 6 1 11.03 20.94 17.10 o 7 6 1 0.81 7.24 13.37 o 8 6 1 19.14 27.44 15.85 o 9 6 1 0.89 -10.28 16.00 o 10 6 1 18.42 30.99 19.26 o 11 6 1 1.41 11.03 18.91 o -5 7 1 21.04 46.26 26.78 o -4 7 1 54.24 54.97 24.86 o -3 7 1 16.10 22.83 17.74 o -2 7 1 184.42 142.84 24.80 o -1 7 1 134.05 90.72 22.02 o 0 7 1 116.03 104.66 23.14 o 1 7 1 149.68 142.65 25.68 o 2 7 1 219.45 192.15 28.87 o 3 7 1 174.95 184.88 29.06 o 4 7 1 0.75 -19.60 18.92 o 5 7 1 24.96 71.05 36.24 o -20 0 2 468.21 496.68 89.58 o -19 0 2 256.46 162.71 56.89 o -18 0 2 878.25 266.04 65.08 o -17 0 2 3.88 51.52 99.71 o -16 0 2 178.05 183.06 29.08 o -15 0 2 1010.03 934.05 105.91 o -14 0 2 556.92 676.08 49.28 o -13 0 2 3236.77 3316.74 109.95 o -12 0 2 738.60 776.62 65.02 o -11 0 2 5404.39 6303.98 213.00 o -10 0 2 23.46 19.92 15.54 o -9 0 2 1236.50 1344.00 50.73 o -3 0 2 106.09 126.81 14.05 o -2 0 2 153.70 123.53 30.18 o -1 0 2 2142.41 1732.78 80.29 o 0 0 2 1154.27 718.25 65.62 o 3 0 2 14211.02 8724.55 423.01 o 4 0 2 160.66 95.10 15.21 o 5 0 2 993.04 706.20 53.75 o 7 0 2 13.48 27.54 12.48 o 9 0 2 321.48 381.68 47.63 o 10 0 2 5227.32 5483.59 328.84 o 11 0 2 14.83 -3.47 15.90 o 12 0 2 1206.94 1229.69 181.31 o 13 0 2 1957.12 2287.60 123.17 o 14 0 2 598.51 687.02 56.64 o 15 0 2 234.06 282.45 38.66 o 16 0 2 127.36 152.84 39.26 o 17 0 2 515.81 570.60 92.25 o 18 0 2 0.16 7.11 68.57 o 19 0 2 98.48 80.42 109.21 o 20 0 2 95.76 23.48 125.95 o -20 1 2 25.60 48.29 33.69 o -19 1 2 4.56 20.93 18.31 o -18 1 2 234.54 200.66 33.68 o -17 1 2 337.48 352.04 35.85 o -16 1 2 958.43 708.13 77.20 o -15 1 2 563.54 627.97 71.30 o -14 1 2 27.76 29.57 11.33 o -13 1 2 1217.15 1298.98 53.18 o -12 1 2 167.46 178.79 36.17 o -11 1 2 1056.66 1048.34 43.72 o -10 1 2 2805.93 2881.22 83.48 o -9 1 2 3245.23 3084.30 134.98 o -8 1 2 1388.56 1214.45 35.69 o -7 1 2 4139.13 4467.20 127.77 o -6 1 2 150.21 160.98 9.87 o -5 1 2 510.25 522.59 20.15 o -4 1 2 1841.27 1852.26 46.11 o -3 1 2 4582.88 4746.98 131.73 o -2 1 2 4849.63 4955.50 121.68 o -1 1 2 8677.18 9455.59 207.93 o 0 1 2 15618.73 13625.91 507.89 o 2 1 2 8.44 15.18 5.69 o 3 1 2 1594.51 1397.00 59.61 o 4 1 2 1862.86 1780.42 49.07 o 5 1 2 4266.53 4168.86 248.44 o 6 1 2 5761.06 5704.42 235.91 o 7 1 2 279.52 276.59 47.04 o 8 1 2 388.39 370.57 45.20 o 9 1 2 87.06 83.09 13.59 o 10 1 2 496.10 649.81 99.48 o 11 1 2 985.44 1077.98 45.22 o 12 1 2 940.52 1040.07 81.80 o 13 1 2 565.38 730.77 76.13 o 14 1 2 72.46 50.72 21.27 o 15 1 2 152.36 193.51 34.82 o 16 1 2 21.86 37.34 20.89 o 17 1 2 79.95 78.30 27.32 o 18 1 2 127.06 163.34 40.88 o 19 1 2 83.31 54.11 45.02 o -20 2 2 2.14 -19.20 18.52 o -19 2 2 156.72 142.60 29.97 o -18 2 2 4.71 26.03 18.54 o -17 2 2 196.95 175.57 29.61 o -16 2 2 30.81 55.91 15.56 o -15 2 2 33.77 54.78 13.30 o -14 2 2 512.02 457.23 28.55 o -13 2 2 5.81 4.34 9.20 o -12 2 2 1835.09 1836.79 79.33 o -11 2 2 172.66 177.01 20.86 o -10 2 2 1305.39 1162.23 63.50 o -9 2 2 676.34 620.78 26.67 o -8 2 2 630.08 572.42 25.14 o -7 2 2 2948.24 2684.56 98.92 o -6 2 2 422.51 390.08 16.60 o -5 2 2 8114.53 9032.59 199.32 o -4 2 2 231.75 195.88 11.09 o -3 2 2 3383.59 3168.67 70.32 o -2 2 2 2929.51 2875.08 63.71 o -1 2 2 1493.21 1438.46 36.95 o 0 2 2 2889.34 2778.40 61.49 o 1 2 2 29.01 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