#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223958.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_2223958_Fobs loop_ _publ_author_name 'Gong, Shang-Sheng' 'Dong, Wen-Kui' 'Tong, Jun-Feng' 'Li, Li' 'Wu, Jian-Chao' _publ_section_title ; Bis[(E)-4-bromo-2-(ethoxyiminomethyl)phenolato-\k^2^N,O^1^]copper(II) ; _journal_coeditor_code OM2289 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1471 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.846 _cell_angle_gamma 90.000 _cell_length_a 10.0682 _cell_length_b 5.4998 _cell_length_c 17.9902 _exptl_crystal_F_000 542.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file om2289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081227e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.53 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 11322.80 11458.41 241.55 o 4 0 0 1080.78 1113.17 26.96 o 6 0 0 435.05 520.97 17.53 o 8 0 0 132.15 137.96 12.24 o 10 0 0 62.07 64.41 13.37 o 1 1 0 9811.73 9704.86 252.78 o 2 1 0 456.51 434.43 7.68 o 3 1 0 1229.21 1190.99 17.90 o 4 1 0 3489.55 3814.97 90.70 o 5 1 0 1185.46 1362.39 23.73 o 6 1 0 48.95 47.55 5.26 o 7 1 0 108.23 108.67 7.26 o 8 1 0 263.42 294.79 18.26 o 9 1 0 552.12 549.70 23.41 o 10 1 0 32.78 27.99 13.66 o 11 1 0 193.45 212.75 19.77 o 0 2 0 11068.95 10828.20 357.14 o 1 2 0 132.11 114.26 8.15 o 2 2 0 2734.34 2750.61 56.47 o 3 2 0 3065.60 2881.63 54.72 o 4 2 0 31.45 27.28 3.61 o 5 2 0 5257.53 5329.87 263.67 o 6 2 0 78.18 70.95 6.50 o 7 2 0 5.75 4.05 9.94 o 8 2 0 131.45 123.62 28.22 o 9 2 0 39.47 43.62 13.85 o 10 2 0 27.75 37.32 14.72 o 11 2 0 73.20 85.32 23.43 o 1 3 0 280.27 259.79 11.39 o 2 3 0 930.73 899.26 18.82 o 3 3 0 1011.00 1033.19 44.27 o 4 3 0 6061.38 5995.42 221.61 o 5 3 0 1113.69 1090.86 35.42 o 6 3 0 252.22 263.03 13.75 o 7 3 0 592.04 584.52 38.84 o 8 3 0 16.84 22.76 13.72 o 9 3 0 270.52 286.64 26.94 o 10 3 0 130.10 120.54 19.41 o 0 4 0 5.50 1.43 11.11 o 1 4 0 150.26 159.65 8.77 o 2 4 0 174.54 161.45 10.39 o 3 4 0 909.81 869.24 27.79 o 4 4 0 1167.88 1111.92 44.67 o 5 4 0 918.83 922.96 43.26 o 6 4 0 520.43 537.41 39.99 o 7 4 0 4.99 8.54 12.00 o 8 4 0 623.25 690.58 87.82 o 9 4 0 1.39 -9.66 15.77 o 1 5 0 156.23 159.60 10.47 o 2 5 0 6.85 -0.66 8.93 o 3 5 0 11.03 6.54 8.97 o 4 5 0 22.16 2.89 11.62 o 5 5 0 230.99 259.31 29.62 o 6 5 0 36.38 31.44 14.30 o 7 5 0 319.61 348.22 36.77 o 0 6 0 78.92 88.44 29.91 o 1 6 0 11.54 3.18 28.37 o 2 6 0 0.53 2.15 21.76 o 3 6 0 0.49 5.17 15.67 o 4 6 0 97.54 120.18 17.85 o -9 0 1 2412.43 2516.83 122.14 o -7 0 1 179.06 178.40 18.03 o -5 0 1 166.97 127.38 10.19 o -3 0 1 1498.27 1721.28 38.80 o -1 0 1 12053.72 11334.49 242.51 o 1 0 1 10529.19 10272.11 339.62 o 3 0 1 17410.11 17792.71 374.80 o 5 0 1 7779.39 8358.50 179.63 o 7 0 1 379.34 388.95 16.18 o 9 0 1 63.01 65.27 16.82 o -11 1 1 0.19 -15.84 15.93 o -10 1 1 318.80 366.80 49.24 o -9 1 1 1016.65 1010.56 25.07 o -8 1 1 399.94 448.93 22.82 o -7 1 1 567.33 574.55 14.54 o -6 1 1 42.49 40.95 6.29 o -5 1 1 46.61 47.66 4.46 o -4 1 1 1051.01 1138.52 42.75 o -3 1 1 790.46 819.31 23.96 o -2 1 1 528.72 586.23 16.98 o -1 1 1 3705.45 3792.36 52.18 o 0 1 1 2327.18 2496.87 64.28 o 1 1 1 2945.40 3132.92 60.58 o 2 1 1 15053.18 13592.23 263.99 o 3 1 1 135.41 160.40 4.73 o 4 1 1 21051.35 21768.12 440.20 o 5 1 1 1502.95 1656.24 28.04 o 6 1 1 3072.36 3172.64 50.96 o 7 1 1 953.33 1028.15 30.69 o 8 1 1 177.76 181.50 10.72 o 9 1 1 384.52 396.62 20.15 o 10 1 1 87.06 85.38 16.16 o 11 1 1 3.89 1.76 13.98 o -11 2 1 363.13 372.98 24.90 o -10 2 1 3.53 -3.36 13.66 o -9 2 1 546.10 574.38 33.36 o -8 2 1 1089.07 1182.57 89.08 o -7 2 1 90.07 92.77 12.09 o -6 2 1 1027.90 1104.04 58.92 o -5 2 1 92.60 110.64 11.25 o -4 2 1 249.79 274.40 12.47 o -3 2 1 144.47 172.52 7.30 o -2 2 1 3477.68 3536.71 104.55 o -1 2 1 241.43 195.11 6.39 o 0 2 1 15192.07 14695.73 371.53 o 1 2 1 3282.65 3311.82 65.31 o 2 2 1 705.93 706.04 17.89 o 3 2 1 3843.86 3650.41 82.69 o 4 2 1 677.12 656.17 12.40 o 5 2 1 926.90 877.99 29.92 o 6 2 1 1872.35 1922.09 61.30 o 7 2 1 330.60 336.82 16.16 o 8 2 1 584.08 631.83 25.59 o 9 2 1 9.36 6.24 12.18 o 10 2 1 71.94 72.32 24.66 o 11 2 1 12.78 10.99 15.69 o -10 3 1 58.63 47.96 16.62 o -9 3 1 124.55 139.26 22.46 o -8 3 1 126.75 131.03 16.24 o -7 3 1 347.83 343.95 42.99 o -6 3 1 213.55 233.15 26.86 o -5 3 1 123.50 143.00 18.56 o -4 3 1 3849.02 3853.32 144.66 o -3 3 1 703.16 718.96 27.70 o -2 3 1 1016.66 981.26 19.61 o -1 3 1 1493.33 1372.20 25.17 o 0 3 1 1786.94 1840.65 48.54 o 1 3 1 4226.40 4379.58 86.79 o 2 3 1 459.51 454.48 15.38 o 3 3 1 159.64 172.04 9.93 o 4 3 1 839.17 818.97 22.61 o 5 3 1 481.68 454.99 16.39 o 6 3 1 551.77 570.67 20.06 o 7 3 1 1114.90 1075.35 70.54 o 8 3 1 605.40 608.52 60.04 o 9 3 1 242.82 300.58 26.94 o 10 3 1 232.99 232.66 43.58 o -9 4 1 117.67 159.25 19.44 o -8 4 1 127.83 125.14 17.62 o -7 4 1 265.36 314.05 37.05 o -6 4 1 388.36 371.57 44.81 o -5 4 1 2471.41 2538.10 173.04 o -4 4 1 1.74 2.82 7.63 o -3 4 1 1687.15 1651.67 40.58 o -2 4 1 766.48 746.58 17.77 o -1 4 1 914.34 887.33 19.76 o 0 4 1 625.91 628.79 15.98 o 1 4 1 5.04 2.57 7.26 o 2 4 1 38.23 30.87 6.59 o 3 4 1 25.59 27.11 7.22 o 4 4 1 457.62 444.59 17.61 o 5 4 1 50.18 47.53 10.15 o 6 4 1 152.07 136.08 15.52 o 7 4 1 203.29 224.47 18.43 o 8 4 1 105.06 135.77 25.94 o 9 4 1 356.79 381.76 46.63 o -7 5 1 0.27 2.26 14.75 o -6 5 1 125.94 155.75 25.76 o -5 5 1 18.56 33.18 18.56 o -4 5 1 1229.53 1292.24 74.87 o -3 5 1 2.14 -4.89 10.29 o -2 5 1 581.84 583.73 20.24 o -1 5 1 57.07 60.05 9.83 o 0 5 1 34.16 37.37 9.47 o 1 5 1 34.73 32.15 7.95 o 2 5 1 125.12 121.73 12.71 o 3 5 1 337.62 315.68 16.54 o 4 5 1 26.08 18.02 12.54 o 5 5 1 117.31 95.08 18.74 o 6 5 1 0.01 -1.67 13.71 o 7 5 1 72.20 81.13 16.58 o -4 6 1 5.94 15.73 14.19 o -3 6 1 350.17 370.35 37.23 o -2 6 1 28.66 22.89 22.63 o -1 6 1 105.43 114.05 20.41 o 0 6 1 89.00 95.39 20.32 o 1 6 1 9.76 -11.82 18.53 o 2 6 1 26.85 15.67 20.43 o 3 6 1 1.29 -9.31 13.94 o 4 6 1 8.44 -0.57 16.18 o -10 0 2 616.77 613.80 33.64 o -8 0 2 5664.21 5801.26 128.97 o -6 0 2 6322.92 6540.03 141.98 o -4 0 2 64.25 71.30 5.37 o -2 0 2 7233.31 7720.85 163.60 o 0 0 2 238.19 223.54 5.40 o 2 0 2 66.61 103.70 8.81 o 4 0 2 6919.06 7198.51 168.86 o 6 0 2 10129.21 10822.43 231.40 o 8 0 2 4705.13 4856.74 109.48 o 10 0 2 960.73 940.77 50.70 o -11 1 2 271.37 299.00 21.60 o -10 1 2 2.76 2.56 12.87 o -9 1 2 1524.75 1594.57 47.06 o -8 1 2 8.18 2.47 7.98 o -7 1 2 3866.48 3990.22 98.00 o -6 1 2 64.88 60.44 5.47 o -5 1 2 3908.18 3951.66 131.36 o -4 1 2 3542.58 3705.42 109.13 o -3 1 2 38.88 40.78 2.84 o -2 1 2 868.29 861.65 18.57 o -1 1 2 428.86 431.27 8.07 o 0 1 2 2766.70 2914.68 46.45 o 1 1 2 6252.87 6620.93 173.35 o 2 1 2 3232.64 3123.53 92.50 o 3 1 2 1596.90 1546.29 29.25 o 4 1 2 33.89 77.88 5.75 o 5 1 2 8721.88 9067.18 150.58 o 6 1 2 116.84 119.85 6.35 o 7 1 2 5592.46 5903.39 91.87 o 8 1 2 214.24 239.13 13.93 o 9 1 2 117.78 117.68 14.88 o 10 1 2 270.27 282.58 19.95 o 11 1 2 37.92 33.11 15.34 o -11 2 2 351.18 371.83 26.62 o -10 2 2 46.53 59.06 15.23 o -9 2 2 174.74 205.71 17.49 o -8 2 2 1157.83 1189.13 115.76 o -7 2 2 526.27 527.26 29.10 o -6 2 2 987.63 1005.17 44.96 o -5 2 2 1433.56 1440.91 91.73 o -4 2 2 32.47 29.12 5.08 o -3 2 2 4075.79 4069.11 99.12 o -2 2 2 99.81 117.69 7.82 o -1 2 2 175.34 183.91 6.89 o 0 2 2 1124.06 1163.37 20.55 o 1 2 2 6318.56 6421.50 115.11 o 2 2 2 269.70 244.50 10.28 o 3 2 2 4951.29 4822.98 94.72 o 4 2 2 597.89 541.10 9.12 o 5 2 2 1008.56 989.05 32.96 o 6 2 2 1157.93 1244.81 33.82 o 7 2 2 1.85 7.73 7.59 o 8 2 2 247.78 270.45 23.89 o 9 2 2 332.83 372.99 52.87 o 10 2 2 440.73 429.60 24.49 o 11 2 2 223.12 242.94 21.23 o -10 3 2 225.68 214.69 39.28 o -9 3 2 57.55 66.51 26.35 o -8 3 2 0.94 -9.98 11.53 o -7 3 2 93.31 108.46 21.28 o -6 3 2 182.97 201.35 51.39 o -5 3 2 1223.63 1215.39 34.48 o -4 3 2 1551.45 1456.21 49.47 o -3 3 2 2203.85 2190.74 83.23 o -2 3 2 2316.90 2324.38 39.75 o -1 3 2 4061.52 4348.61 80.60 o 0 3 2 938.16 984.75 19.53 o 1 3 2 910.63 853.48 17.31 o 2 3 2 4800.52 4885.42 97.01 o 3 3 2 281.12 264.84 16.80 o 4 3 2 1454.77 1443.57 35.18 o 5 3 2 506.08 536.26 20.29 o 6 3 2 233.88 251.13 14.01 o 7 3 2 232.91 207.39 16.98 o 8 3 2 276.77 254.73 33.54 o 9 3 2 105.16 116.80 18.28 o 10 3 2 463.92 488.65 27.56 o -9 4 2 8.17 11.43 17.64 o -8 4 2 0.82 -18.30 13.75 o -7 4 2 187.16 225.32 34.82 o -6 4 2 91.52 109.31 24.27 o -5 4 2 109.66 98.97 12.96 o -4 4 2 47.93 70.69 15.49 o -3 4 2 558.00 542.40 17.58 o -2 4 2 1448.17 1425.45 27.70 o -1 4 2 29.00 16.57 5.73 o 0 4 2 2242.60 2214.33 39.58 o 1 4 2 579.13 559.67 19.41 o 2 4 2 1204.19 1200.28 30.98 o 3 4 2 205.15 199.86 10.82 o 4 4 2 458.02 453.46 17.71 o 5 4 2 195.34 208.34 15.09 o 6 4 2 27.46 18.76 10.19 o 7 4 2 13.58 10.21 13.84 o 8 4 2 57.23 44.89 14.96 o 9 4 2 193.19 219.10 44.04 o -7 5 2 37.98 13.04 14.74 o -6 5 2 10.20 5.68 13.74 o -5 5 2 92.05 108.41 15.15 o -4 5 2 16.51 21.20 13.62 o -3 5 2 646.72 680.59 25.95 o -2 5 2 77.15 59.88 12.44 o -1 5 2 1061.99 1094.11 31.43 o 0 5 2 2.79 -5.70 9.42 o 1 5 2 775.08 825.40 32.59 o 2 5 2 28.86 28.56 9.94 o 3 5 2 142.26 164.52 13.86 o 4 5 2 104.43 102.40 12.86 o 5 5 2 79.10 69.38 15.29 o 6 5 2 0.03 0.38 13.42 o 7 5 2 7.94 2.77 15.39 o -4 6 2 232.30 239.51 19.90 o -3 6 2 86.53 111.23 28.06 o -2 6 2 421.49 470.38 41.76 o -1 6 2 9.90 -1.18 16.88 o 0 6 2 335.34 368.20 40.05 o 1 6 2 2.31 -0.51 26.37 o 2 6 2 216.97 254.51 21.02 o 3 6 2 20.32 25.83 14.52 o 4 6 2 0.14 -1.19 15.06 o -11 0 3 15.96 21.20 18.23 o -9 0 3 65.38 47.71 11.32 o -7 0 3 3138.30 3155.15 72.46 o -5 0 3 12489.11 12050.95 256.01 o -3 0 3 13230.57 12907.06 273.38 o -1 0 3 11357.83 11478.76 203.38 o 1 0 3 336.03 330.30 10.81 o 3 0 3 2085.67 2305.51 80.71 o 5 0 3 8.26 12.54 5.35 o 7 0 3 2864.45 2990.04 69.48 o 9 0 3 1403.54 1501.69 41.33 o 11 0 3 1027.91 1064.24 58.84 o -11 1 3 18.61 0.94 14.08 o -10 1 3 58.53 65.21 23.17 o -9 1 3 80.26 84.60 10.16 o -8 1 3 169.58 165.35 12.13 o -7 1 3 507.95 525.78 13.69 o -6 1 3 5916.18 6046.53 140.41 o -5 1 3 145.49 168.26 10.58 o -4 1 3 9123.85 8982.40 148.41 o -3 1 3 1636.11 1663.76 27.11 o -2 1 3 2954.63 2731.17 83.03 o -1 1 3 23277.34 22374.71 714.31 o 0 1 3 68.32 65.97 3.11 o 1 1 3 3055.25 3170.89 76.47 o 2 1 3 3598.64 3731.41 83.78 o 3 1 3 75.86 81.98 4.05 o 4 1 3 316.72 339.16 8.56 o 5 1 3 1072.48 1122.89 20.40 o 6 1 3 544.06 575.10 13.47 o 7 1 3 1212.51 1179.26 22.68 o 8 1 3 1080.22 1088.29 27.53 o 9 1 3 63.54 56.92 10.41 o 10 1 3 1004.48 1058.65 29.45 o 11 1 3 37.40 35.01 14.80 o -11 2 3 0.14 -2.85 15.05 o -10 2 3 486.32 515.78 34.41 o -9 2 3 621.53 650.15 35.08 o -8 2 3 1237.57 1336.99 107.08 o -7 2 3 998.68 983.47 36.09 o -6 2 3 385.41 383.20 36.93 o -5 2 3 4230.25 4187.72 260.10 o -4 2 3 71.00 73.67 6.03 o -3 2 3 1605.59 1531.33 43.35 o -2 2 3 5055.90 5206.14 90.94 o -1 2 3 2625.85 2703.63 50.37 o 0 2 3 952.06 938.02 23.53 o 1 2 3 518.93 493.44 10.46 o 2 2 3 47.49 37.01 5.62 o 3 2 3 72.74 61.45 6.76 o 4 2 3 21.59 15.40 6.09 o 5 2 3 26.02 29.37 5.68 o 6 2 3 1879.22 1936.10 41.12 o 7 2 3 401.28 416.05 28.99 o 8 2 3 867.80 801.80 23.46 o 9 2 3 585.90 600.74 27.42 o 10 2 3 1.03 -16.70 17.85 o -10 3 3 96.28 120.64 32.52 o -9 3 3 216.14 245.65 24.81 o -8 3 3 126.28 120.97 15.52 o -7 3 3 523.30 514.32 71.87 o -6 3 3 173.68 159.17 26.48 o -5 3 3 791.72 794.65 31.50 o -4 3 3 841.82 872.02 18.56 o -3 3 3 556.41 553.61 23.67 o -2 3 3 1046.30 1041.16 24.23 o -1 3 3 3283.77 3133.42 90.88 o 0 3 3 204.15 182.48 7.86 o 1 3 3 1365.50 1358.70 25.22 o 2 3 3 1203.13 1152.78 30.36 o 3 3 3 405.62 405.20 19.81 o 4 3 3 598.70 586.70 16.46 o 5 3 3 1617.52 1667.02 60.20 o 6 3 3 433.10 438.05 15.52 o 7 3 3 857.96 905.33 59.10 o 8 3 3 187.97 191.38 18.12 o 9 3 3 6.96 -3.84 14.35 o 10 3 3 64.23 42.80 19.05 o -9 4 3 152.63 147.84 19.34 o -8 4 3 174.64 188.57 33.67 o -7 4 3 1.24 8.55 12.51 o -6 4 3 170.71 183.74 20.10 o -5 4 3 15.66 -4.71 10.51 o -4 4 3 272.24 266.30 16.98 o -3 4 3 44.57 31.91 14.19 o -2 4 3 573.40 605.33 19.56 o -1 4 3 901.79 934.31 21.52 o 0 4 3 517.23 505.69 13.97 o 1 4 3 2333.07 2372.40 52.41 o 2 4 3 176.48 183.89 12.47 o 3 4 3 5417.66 5642.57 162.51 o 4 4 3 35.95 32.05 8.90 o 5 4 3 145.84 159.29 14.54 o 6 4 3 113.00 114.20 13.13 o 7 4 3 44.37 46.93 12.12 o 8 4 3 32.48 39.73 15.37 o 9 4 3 1.58 -6.63 15.39 o -7 5 3 0.47 -1.10 14.25 o -6 5 3 24.40 35.93 15.47 o -5 5 3 3.36 0.25 12.76 o -4 5 3 7.00 8.45 11.84 o -3 5 3 0.44 -0.05 10.86 o -2 5 3 22.43 33.15 11.37 o -1 5 3 157.83 144.21 17.39 o 0 5 3 325.62 342.85 34.34 o 1 5 3 74.33 59.59 14.82 o 2 5 3 1159.38 1202.81 33.74 o 3 5 3 4.76 -12.07 10.72 o 4 5 3 476.27 514.23 30.40 o 5 5 3 66.00 68.49 13.09 o 6 5 3 129.85 134.40 19.07 o 7 5 3 0.42 -5.31 17.46 o -4 6 3 1.53 23.25 24.48 o -3 6 3 1.06 14.80 21.92 o -2 6 3 154.63 171.23 22.28 o -1 6 3 12.74 20.16 18.12 o 0 6 3 10.72 13.86 16.92 o 1 6 3 280.53 268.49 38.30 o 2 6 3 11.72 16.31 16.41 o 3 6 3 259.07 305.10 35.90 o 4 6 3 15.69 38.32 16.99 o -10 0 4 497.11 464.01 28.78 o -8 0 4 18.06 21.09 9.25 o -6 0 4 2125.80 2192.72 51.57 o -4 0 4 1760.16 1655.38 41.84 o -2 0 4 44240.22 36317.61 770.21 o 0 0 4 4462.46 4436.62 79.74 o 2 0 4 2366.15 2392.67 83.16 o 4 0 4 93.33 89.04 6.63 o 6 0 4 1099.27 1106.17 29.68 o 8 0 4 1328.73 1312.90 36.36 o 10 0 4 620.76 589.83 42.20 o -11 1 4 0.04 -9.63 19.46 o -10 1 4 119.86 121.59 11.81 o -9 1 4 25.88 16.48 9.00 o -8 1 4 21.35 35.30 8.12 o -7 1 4 45.73 43.34 8.02 o -6 1 4 1200.14 1220.74 22.52 o -5 1 4 218.93 196.08 8.95 o -4 1 4 257.37 239.65 7.25 o 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