#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218214.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_2218214_Fobs loop_ _publ_author_name 'Ma, Jun-Ying' 'He, Yin-Ting' _publ_section_title ; {4-Bromo-2-[2-(isopropylamino)ethyliminomethyl]phenolato}thiocyanatocopper(II) ; _journal_coeditor_code OM2226 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m687 _journal_volume 64 _journal_year 2008 _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 95.332 _cell_angle_gamma 90.000 _cell_length_a 6.1610 _cell_length_b 20.2230 _cell_length_c 12.9300 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file om2226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 252.97 _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 38517.09 32875.41 2331.07 o 4 0 0 3234.35 3309.60 200.89 o 6 0 0 428.89 503.71 64.48 o 1 1 0 1387.31 1452.87 66.75 o 2 1 0 5783.02 5961.87 269.22 o 3 1 0 1114.83 1100.37 55.43 o 4 1 0 1233.80 1458.18 73.25 o 5 1 0 920.62 1052.53 54.08 o 6 1 0 2.74 -0.39 45.65 o 0 2 0 14342.02 11967.86 860.50 o 1 2 0 9064.63 10380.48 467.15 o 2 2 0 130.96 279.75 40.70 o 3 2 0 8009.36 8087.79 367.50 o 4 2 0 1780.48 1807.48 88.76 o 5 2 0 174.03 158.08 23.36 o 6 2 0 782.55 863.88 109.06 o 7 2 0 4.56 -81.72 62.95 o 1 3 0 665.42 558.83 27.64 o 2 3 0 2989.24 2876.36 132.39 o 3 3 0 535.27 732.28 39.22 o 4 3 0 9345.10 8927.09 406.34 o 5 3 0 17.38 40.83 20.59 o 6 3 0 1255.71 1319.46 119.83 o 7 3 0 0.54 -17.74 65.99 o 0 4 0 1996.34 1747.04 103.49 o 1 4 0 742.92 881.80 38.94 o 2 4 0 3249.68 2699.96 124.65 o 3 4 0 326.68 265.47 19.72 o 4 4 0 27.28 -0.29 15.32 o 5 4 0 1639.20 1865.12 105.50 o 6 4 0 795.82 944.24 94.95 o 7 4 0 420.07 605.55 114.44 o 1 5 0 1758.43 1651.39 78.70 o 2 5 0 230.37 243.82 18.35 o 3 5 0 5701.20 5500.06 251.90 o 4 5 0 852.97 879.79 53.13 o 5 5 0 2385.17 2559.65 161.82 o 6 5 0 3.53 39.54 34.72 o 0 6 0 28334.90 26899.62 1563.07 o 1 6 0 4736.11 4350.90 200.41 o 2 6 0 1568.66 1517.91 66.56 o 3 6 0 2503.13 2274.11 120.18 o 4 6 0 36.34 18.79 14.76 o 5 6 0 1515.91 1740.08 116.17 o 6 6 0 20.01 45.56 70.82 o 1 7 0 1433.54 1481.82 71.78 o 2 7 0 2058.16 2020.18 96.77 o 3 7 0 323.40 294.91 25.39 o 4 7 0 336.54 334.74 34.18 o 5 7 0 6.60 -30.09 32.27 o 6 7 0 151.79 174.98 84.90 o 0 8 0 640.06 623.98 107.68 o 1 8 0 16368.54 15604.94 792.71 o 2 8 0 1357.81 1309.42 65.64 o 3 8 0 4692.39 4498.29 234.56 o 4 8 0 798.94 733.17 49.61 o 5 8 0 789.12 860.21 71.04 o 6 8 0 18.01 107.90 99.43 o 1 9 0 1069.46 956.01 49.50 o 2 9 0 70.49 73.53 13.97 o 3 9 0 8.11 19.09 17.36 o 4 9 0 651.51 748.96 50.76 o 5 9 0 88.64 121.17 32.28 o 6 9 0 22.03 -85.31 86.63 o 0 10 0 10432.79 9218.53 673.44 o 1 10 0 862.16 917.67 48.54 o 2 10 0 9911.15 8834.60 404.60 o 3 10 0 26.56 33.31 26.64 o 4 10 0 637.91 674.78 47.86 o 5 10 0 895.88 1011.98 160.94 o 6 10 0 11.94 -107.68 71.79 o 7 10 0 77.13 106.71 70.40 o 1 11 0 70.48 116.27 15.53 o 2 11 0 292.35 294.56 24.13 o 3 11 0 1766.37 1616.99 92.40 o 4 11 0 29.26 35.75 21.83 o 5 11 0 428.56 445.78 66.50 o 6 11 0 234.00 380.60 109.61 o 7 11 0 27.27 68.47 65.23 o 0 12 0 145.56 132.55 29.36 o 1 12 0 711.58 600.13 42.46 o 2 12 0 2075.24 1790.56 89.48 o 3 12 0 318.13 299.78 26.78 o 4 12 0 336.84 397.86 65.29 o 5 12 0 2.21 -32.20 34.05 o 6 12 0 195.07 394.20 110.78 o 1 13 0 120.74 160.21 42.55 o 2 13 0 1020.37 879.14 49.86 o 3 13 0 301.72 263.50 25.97 o 4 13 0 247.68 320.35 53.66 o 5 13 0 206.23 179.67 67.02 o 6 13 0 503.93 817.52 147.09 o 0 14 0 328.06 267.80 70.51 o 1 14 0 542.74 494.70 33.68 o 2 14 0 1489.85 1359.55 100.00 o 3 14 0 5.27 25.38 16.74 o 4 14 0 185.62 184.23 38.97 o 5 14 0 375.77 596.30 105.68 o 6 14 0 53.02 52.23 49.89 o 1 15 0 130.34 135.43 26.02 o 2 15 0 40.71 37.92 19.59 o 3 15 0 196.91 219.89 28.63 o 4 15 0 166.63 181.33 41.88 o 5 15 0 46.47 71.92 55.56 o 6 15 0 26.91 1.59 47.76 o 0 16 0 2258.14 1928.77 214.66 o 1 16 0 2293.98 2399.13 155.91 o 2 16 0 2044.88 1816.27 114.58 o 3 16 0 910.19 803.32 65.26 o 4 16 0 173.17 195.30 72.82 o 5 16 0 79.36 7.07 128.45 o 6 16 0 0.08 64.55 51.90 o 1 17 0 4.81 -11.97 19.59 o 2 17 0 30.44 8.42 25.01 o 3 17 0 67.69 36.80 22.18 o 4 17 0 26.95 21.72 30.00 o 5 17 0 12.94 26.74 41.22 o 0 18 0 2238.92 2129.16 324.83 o 1 18 0 1488.50 1424.96 172.10 o 2 18 0 462.07 473.84 45.05 o 3 18 0 483.30 372.43 38.91 o 4 18 0 27.16 84.71 38.28 o 5 18 0 181.77 169.89 51.63 o 1 19 0 2.98 -9.84 22.26 o 2 19 0 108.94 96.76 43.31 o 3 19 0 39.17 50.47 32.08 o 4 19 0 74.52 190.78 69.85 o 5 19 0 72.58 94.56 59.36 o 0 20 0 25.48 39.71 37.03 o 1 20 0 232.50 329.47 65.21 o 2 20 0 107.10 109.71 29.69 o 3 20 0 4.79 47.65 29.82 o 4 20 0 58.63 18.36 56.12 o 1 21 0 240.69 298.95 71.04 o 2 21 0 84.97 51.71 43.74 o 3 21 0 151.30 116.19 45.74 o 4 21 0 130.83 39.27 60.95 o 0 22 0 57.60 65.95 100.19 o 1 22 0 98.04 73.12 38.47 o 2 22 0 4.56 -46.19 30.79 o 3 22 0 129.97 75.64 43.16 o 4 22 0 1.38 120.45 67.85 o 1 23 0 8.27 -13.62 31.98 o 2 23 0 0.30 53.81 39.00 o 3 23 0 128.47 115.47 37.24 o 0 24 0 670.03 744.79 183.36 o 1 24 0 89.45 61.51 33.13 o 2 24 0 155.16 156.69 36.50 o 1 25 0 0.17 20.32 33.00 o -7 0 1 582.65 484.34 97.46 o -5 0 1 41.17 27.13 37.62 o -3 0 1 176.16 273.40 48.45 o -1 0 1 161.95 198.75 18.28 o 1 0 1 46174.40 49204.18 2856.87 o 3 0 1 1104.73 1204.79 77.85 o 5 0 1 1.08 34.34 22.53 o 7 0 1 0.38 132.80 80.90 o -7 1 1 1.15 -31.81 61.60 o -6 1 1 239.83 275.07 43.88 o -5 1 1 273.47 274.56 39.93 o -4 1 1 904.69 1075.96 63.68 o -3 1 1 10680.70 10386.59 470.68 o -2 1 1 163.91 120.21 15.97 o -1 1 1 12932.14 11784.60 485.53 o 0 1 1 15157.21 16698.46 752.50 o 1 1 1 21349.49 22666.49 931.68 o 2 1 1 7544.71 8013.41 360.98 o 3 1 1 19696.57 18657.88 842.13 o 4 1 1 2549.20 2306.22 101.25 o 5 1 1 741.47 955.22 49.79 o 6 1 1 287.98 297.26 103.09 o 7 1 1 1020.89 962.48 122.10 o -7 2 1 161.75 36.44 46.92 o -6 2 1 33.92 36.54 27.23 o -5 2 1 14.73 -10.28 21.50 o -4 2 1 33.95 18.09 14.99 o -3 2 1 3495.15 3339.31 173.82 o -2 2 1 5486.44 5476.88 279.29 o -1 2 1 1907.85 1830.83 76.98 o 0 2 1 2207.78 2435.37 100.82 o 1 2 1 54.02 55.81 7.50 o 2 2 1 110.08 107.79 12.39 o 3 2 1 350.30 445.35 45.84 o 4 2 1 0.85 16.07 13.46 o 5 2 1 322.79 292.42 25.26 o 6 2 1 64.70 121.93 49.33 o 7 2 1 217.21 313.37 99.95 o -7 3 1 183.63 138.24 89.94 o -6 3 1 187.72 177.53 34.93 o -5 3 1 4705.14 4679.76 351.56 o -4 3 1 1071.64 1036.84 62.05 o -3 3 1 13236.83 13013.55 662.06 o -2 3 1 559.24 558.02 29.71 o -1 3 1 530.84 522.92 24.23 o 0 3 1 1926.34 1952.80 100.06 o 1 3 1 2018.73 2249.91 102.67 o 2 3 1 2292.66 2349.04 107.94 o 3 3 1 564.05 550.45 31.54 o 4 3 1 2098.71 1916.08 92.58 o 5 3 1 746.49 849.24 50.35 o 6 3 1 157.12 180.42 52.43 o 7 3 1 233.91 342.36 101.12 o -7 4 1 299.60 252.63 80.71 o -6 4 1 268.61 272.10 43.93 o -5 4 1 59.51 60.40 24.32 o -4 4 1 722.38 723.11 46.65 o -3 4 1 6900.75 6534.43 335.39 o -2 4 1 5070.57 4928.48 205.31 o -1 4 1 2186.40 1918.36 88.38 o 0 4 1 6090.32 6234.81 256.12 o 1 4 1 1023.54 813.79 39.58 o 2 4 1 1598.39 1692.18 79.30 o 3 4 1 98.59 92.82 13.07 o 4 4 1 12.18 32.36 14.33 o 5 4 1 174.99 208.59 23.67 o 6 4 1 440.94 658.57 64.62 o 7 4 1 217.26 146.54 92.08 o -7 5 1 82.60 38.21 39.77 o -6 5 1 1432.21 1769.55 157.86 o -5 5 1 102.04 87.83 31.57 o -4 5 1 8698.61 8625.55 393.67 o -3 5 1 10.82 14.83 13.07 o -2 5 1 9143.39 8020.33 332.50 o -1 5 1 1653.30 1680.08 71.35 o 0 5 1 4998.44 5108.73 210.62 o 1 5 1 179.36 221.55 15.80 o 2 5 1 543.31 483.39 34.87 o 3 5 1 1017.28 1096.75 62.60 o 4 5 1 119.25 108.61 17.46 o 5 5 1 18.25 6.84 19.44 o 6 5 1 219.70 323.41 62.32 o 7 5 1 372.80 419.46 109.89 o -7 6 1 116.41 93.57 48.25 o -6 6 1 257.84 240.80 44.14 o -5 6 1 1109.11 1131.27 90.20 o -4 6 1 1267.14 1232.25 64.32 o -3 6 1 119.36 165.03 16.01 o -2 6 1 3225.35 3178.44 146.45 o -1 6 1 15844.25 16533.80 836.91 o 0 6 1 611.91 480.33 23.89 o 1 6 1 12528.66 12708.16 576.45 o 2 6 1 11.21 16.89 9.15 o 3 6 1 53.41 68.72 13.31 o 4 6 1 9.19 26.02 16.30 o 5 6 1 0.86 21.29 34.19 o 6 6 1 218.25 283.69 91.73 o 7 6 1 27.25 56.88 96.77 o -7 7 1 308.67 211.90 74.48 o -6 7 1 44.86 35.22 35.77 o -5 7 1 92.99 94.01 40.62 o -4 7 1 1.95 9.53 15.76 o -3 7 1 599.70 600.48 34.50 o -2 7 1 263.48 192.49 14.36 o -1 7 1 3691.60 3621.42 166.90 o 0 7 1 6422.34 5862.68 267.52 o 1 7 1 3497.21 3556.05 164.27 o 2 7 1 15008.52 15532.92 699.33 o 3 7 1 735.12 685.78 41.76 o 4 7 1 8349.53 8770.64 401.00 o 5 7 1 201.40 199.79 36.54 o 6 7 1 997.30 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13.90 o 3 12 1 264.30 340.18 32.34 o 4 12 1 6.59 11.62 19.10 o 5 12 1 15.47 56.66 70.54 o 6 12 1 36.15 51.65 50.03 o -6 13 1 124.34 164.05 143.43 o -5 13 1 1498.04 1589.59 114.45 o -4 13 1 687.91 779.11 118.94 o -3 13 1 3572.51 3405.48 163.35 o -2 13 1 1818.69 1743.40 88.03 o -1 13 1 5087.06 4870.55 226.38 o 0 13 1 169.59 140.66 22.38 o 1 13 1 472.02 495.05 32.65 o 2 13 1 2.47 -10.72 14.14 o 3 13 1 4.60 -19.64 17.72 o 4 13 1 89.53 48.83 23.01 o 5 13 1 142.29 178.24 46.89 o 6 13 1 0.44 20.65 48.39 o -6 14 1 70.87 -8.42 87.21 o -5 14 1 96.66 120.07 35.62 o -4 14 1 47.90 52.08 27.09 o -3 14 1 2.32 3.85 17.23 o -2 14 1 764.99 732.74 44.56 o -1 14 1 524.25 503.85 34.53 o 0 14 1 2980.82 2847.79 154.93 o 1 14 1 87.28 63.66 20.69 o 2 14 1 1016.71 949.70 54.40 o 3 14 1 501.32 431.15 37.80 o 4 14 1 2.10 9.16 25.39 o 5 14 1 45.37 20.56 46.87 o 6 14 1 55.16 120.10 65.57 o -6 15 1 349.62 404.47 156.20 o -5 15 1 451.02 412.90 51.21 o -4 15 1 324.15 399.54 47.47 o -3 15 1 17.04 33.45 18.28 o -2 15 1 1250.87 1114.26 62.17 o -1 15 1 1691.72 1485.04 108.52 o 0 15 1 362.27 310.22 31.57 o 1 15 1 1326.32 1148.99 105.95 o 2 15 1 85.58 56.68 17.69 o 3 15 1 1772.00 1651.75 96.94 o 4 15 1 6.13 -3.67 60.36 o 5 15 1 951.26 962.87 152.75 o 6 15 1 2.32 -19.67 56.19 o -6 16 1 11.92 32.23 81.38 o -5 16 1 233.43 236.88 86.21 o -4 16 1 58.72 61.74 40.21 o -3 16 1 326.39 293.68 29.82 o -2 16 1 63.03 63.81 22.72 o -1 16 1 480.44 484.00 41.01 o 0 16 1 219.61 283.79 36.19 o 1 16 1 859.13 745.27 54.22 o 2 16 1 155.47 185.07 27.08 o 3 16 1 694.18 622.38 48.17 o 4 16 1 10.06 -26.41 31.76 o 5 16 1 0.29 -7.32 47.90 o 6 16 1 1.67 -36.65 57.36 o -5 17 1 3.99 -4.14 39.49 o -4 17 1 64.83 45.96 30.59 o -3 17 1 21.62 7.12 23.72 o -2 17 1 206.11 194.66 30.10 o -1 17 1 214.87 197.50 29.96 o 0 17 1 1112.28 1013.03 80.36 o 1 17 1 24.83 28.08 21.73 o 2 17 1 2546.48 2730.68 200.54 o 3 17 1 67.68 96.42 28.92 o 4 17 1 1279.23 1021.35 142.12 o 5 17 1 52.03 56.53 54.25 o -5 18 1 39.97 73.26 46.97 o -4 18 1 1.59 7.52 51.15 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