#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207906.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_2207906_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; {4-Bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}thiocyanatocopper(II) ; _journal_coeditor_code SU6253 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m45 _journal_page_last m46 _journal_volume 62 _journal_year 2006 _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 94.790 _cell_angle_gamma 90.000 _cell_length_a 7.0520 _cell_length_b 16.6880 _cell_length_c 13.7750 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file su6253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.00 _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 1898.97 2020.35 41.20 o 2 0 0 1348.12 1259.25 29.25 o 3 0 0 6296.22 6628.17 134.19 o 4 0 0 15010.39 15009.16 297.03 o 5 0 0 321.24 299.31 16.68 o 6 0 0 6722.30 6920.78 147.27 o 7 0 0 86.67 111.75 34.13 o 8 0 0 79.02 59.62 34.25 o 1 1 0 22158.87 20378.44 278.36 o 2 1 0 3011.92 3160.73 46.33 o 3 1 0 3218.33 2951.40 45.01 o 4 1 0 75.92 76.39 6.68 o 5 1 0 7762.24 7843.00 114.65 o 6 1 0 1628.61 1701.96 46.60 o 7 1 0 200.74 254.28 31.13 o 8 1 0 270.51 278.75 51.31 o 9 1 0 183.76 175.15 45.77 o 0 2 0 12120.21 10547.58 250.78 o 1 2 0 79.39 67.17 2.88 o 2 2 0 7378.56 7247.87 101.76 o 3 2 0 176.63 192.79 8.79 o 4 2 0 5405.98 5537.38 81.84 o 5 2 0 4.28 -0.52 7.35 o 6 2 0 84.40 71.13 10.11 o 7 2 0 29.20 3.81 18.72 o 8 2 0 844.66 959.23 51.52 o 9 2 0 244.49 299.31 55.06 o 1 3 0 55.94 73.76 5.36 o 2 3 0 2968.84 3122.88 46.11 o 3 3 0 20213.46 20172.78 278.68 o 4 3 0 6314.40 6436.33 103.17 o 5 3 0 163.46 183.76 11.92 o 6 3 0 39.90 45.92 9.64 o 7 3 0 992.17 1039.96 48.97 o 8 3 0 64.10 93.00 24.95 o 9 3 0 460.77 492.15 62.38 o 0 4 0 6.39 13.63 3.75 o 1 4 0 6459.10 6621.92 92.44 o 2 4 0 5900.42 6020.20 85.68 o 3 4 0 2855.04 2755.17 42.90 o 4 4 0 2824.87 2902.50 46.52 o 5 4 0 291.28 250.87 13.86 o 6 4 0 4.79 11.34 8.62 o 7 4 0 106.05 95.39 36.89 o 8 4 0 1141.31 1172.74 56.56 o 1 5 0 9046.46 9065.01 138.56 o 2 5 0 390.36 416.18 10.10 o 3 5 0 81.80 52.25 7.51 o 4 5 0 117.98 108.53 7.90 o 5 5 0 2493.65 2451.69 56.35 o 6 5 0 139.57 154.11 14.93 o 7 5 0 74.78 79.19 22.08 o 8 5 0 61.11 48.21 23.23 o 0 6 0 16461.23 15160.39 363.67 o 1 6 0 9687.33 10196.03 174.63 o 2 6 0 4652.96 5386.85 77.62 o 3 6 0 7.78 5.03 4.48 o 4 6 0 627.72 591.73 15.94 o 5 6 0 5.52 -1.23 6.72 o 6 6 0 1732.72 1738.51 37.78 o 7 6 0 1117.83 1106.36 55.54 o 8 6 0 50.52 77.32 35.63 o 1 7 0 6584.58 6296.42 98.64 o 2 7 0 1461.14 1676.99 31.06 o 3 7 0 173.67 183.13 8.31 o 4 7 0 6256.14 6194.12 91.98 o 5 7 0 2337.31 2284.86 40.64 o 6 7 0 31.27 35.44 9.82 o 7 7 0 44.37 34.81 40.10 o 8 7 0 15.67 -12.06 29.57 o 0 8 0 20.78 58.59 17.96 o 1 8 0 22.96 19.92 4.30 o 2 8 0 31.02 49.28 5.99 o 3 8 0 5.05 0.21 5.51 o 4 8 0 229.06 251.05 11.18 o 5 8 0 0.19 4.06 7.36 o 6 8 0 296.54 301.61 21.23 o 7 8 0 11.35 -2.04 23.21 o 8 8 0 187.30 225.53 46.13 o 1 9 0 55.49 34.49 5.15 o 2 9 0 3233.38 3348.56 63.77 o 3 9 0 3550.56 3412.64 59.35 o 4 9 0 827.06 772.12 28.67 o 5 9 0 584.97 618.37 28.77 o 6 9 0 1157.63 1106.92 32.84 o 7 9 0 233.51 275.14 41.45 o 8 9 0 63.58 93.15 36.95 o 0 10 0 4584.49 4469.49 117.90 o 1 10 0 1502.05 1521.96 29.36 o 2 10 0 1515.53 1501.34 30.28 o 3 10 0 81.95 76.44 8.76 o 4 10 0 125.54 105.36 10.54 o 5 10 0 224.30 248.64 22.91 o 6 10 0 236.08 253.58 21.56 o 7 10 0 579.74 568.51 53.86 o 8 10 0 477.00 456.28 56.02 o 1 11 0 833.62 795.75 31.25 o 2 11 0 355.67 360.19 15.94 o 3 11 0 0.04 -0.87 7.86 o 4 11 0 48.12 49.39 9.56 o 5 11 0 100.71 108.17 12.15 o 6 11 0 73.64 88.62 17.20 o 7 11 0 46.66 2.40 26.27 o 0 12 0 1266.26 1291.97 46.08 o 1 12 0 1643.03 1601.80 37.80 o 2 12 0 2327.04 2287.77 49.91 o 3 12 0 751.24 707.86 30.41 o 4 12 0 30.13 44.94 13.22 o 5 12 0 6.09 3.64 13.45 o 6 12 0 45.35 18.99 15.61 o 7 12 0 11.09 -5.82 27.35 o 1 13 0 0.54 16.02 10.23 o 2 13 0 1163.08 1129.33 31.36 o 3 13 0 3241.73 3121.73 65.88 o 4 13 0 895.92 949.32 40.31 o 5 13 0 299.78 313.17 29.74 o 6 13 0 214.34 286.14 30.77 o 0 14 0 39.43 32.20 14.02 o 1 14 0 131.35 105.97 17.83 o 2 14 0 365.28 325.94 17.88 o 3 14 0 220.08 228.91 16.60 o 4 14 0 31.91 35.31 12.36 o 5 14 0 65.26 86.40 25.31 o 6 14 0 3.43 -8.65 21.95 o 1 15 0 1330.01 1286.84 51.07 o 2 15 0 91.70 122.48 14.49 o 3 15 0 3.78 1.85 11.12 o 4 15 0 291.69 291.58 19.90 o 5 15 0 1043.07 1053.94 41.99 o 6 15 0 78.13 130.07 31.49 o 0 16 0 4407.34 4180.92 121.03 o 1 16 0 258.16 235.24 37.74 o 2 16 0 38.70 32.06 12.12 o 3 16 0 5.63 6.41 11.79 o 4 16 0 44.25 24.66 13.74 o 5 16 0 0.70 6.80 15.95 o 6 16 0 956.95 1013.02 53.94 o 1 17 0 159.70 157.63 16.54 o 2 17 0 212.50 212.68 18.36 o 3 17 0 48.06 66.91 15.05 o 4 17 0 36.06 41.92 15.04 o 5 17 0 108.03 118.61 20.97 o 0 18 0 38.47 31.05 19.08 o 1 18 0 3.48 -2.38 12.20 o 2 18 0 814.33 774.68 30.55 o 3 18 0 121.48 150.14 18.25 o 4 18 0 107.24 130.28 23.07 o 5 18 0 3.05 8.94 19.00 o 1 19 0 131.38 102.00 16.82 o 2 19 0 164.76 155.89 18.81 o 3 19 0 1065.56 1076.57 38.51 o 4 19 0 435.68 479.49 28.13 o 0 20 0 91.93 105.05 25.26 o 1 20 0 25.56 20.10 14.98 o 2 20 0 497.60 497.06 28.28 o 3 20 0 19.31 19.28 16.80 o 1 21 0 178.50 153.79 20.74 o 2 21 0 7.55 -13.74 33.35 o -8 1 1 23.01 25.99 21.61 o -7 1 1 203.17 257.69 28.31 o -6 1 1 4638.91 4826.54 94.17 o -5 1 1 2046.18 2036.88 35.93 o -4 1 1 1694.14 1714.97 29.74 o -3 1 1 3760.88 3985.51 58.88 o -2 1 1 1907.31 2062.84 31.37 o -1 1 1 1697.30 1600.06 28.52 o 0 1 1 9802.79 9632.84 162.78 o 1 1 1 67.64 85.34 5.59 o 2 1 1 13148.18 13380.66 202.62 o 3 1 1 5632.28 5845.05 84.44 o 4 1 1 2514.40 2653.85 42.76 o 5 1 1 2151.70 2136.62 37.50 o 6 1 1 116.96 112.81 13.44 o 7 1 1 17.55 -24.52 16.64 o 8 1 1 30.55 46.77 23.71 o -8 2 1 643.47 630.66 43.00 o -7 2 1 339.32 368.16 31.80 o -6 2 1 537.61 520.94 26.63 o -5 2 1 31.90 54.99 7.49 o -4 2 1 1516.19 1680.59 29.40 o -3 2 1 828.96 732.40 16.27 o -2 2 1 5381.05 5625.85 79.79 o -1 2 1 8739.97 9514.72 143.63 o 0 2 1 2461.90 2665.97 46.50 o 1 2 1 1369.12 1429.98 21.70 o 2 2 1 14.31 22.14 3.37 o 3 2 1 17.07 33.45 4.37 o 4 2 1 3115.95 3257.53 55.60 o 5 2 1 6795.25 6994.58 103.35 o 6 2 1 508.35 523.79 25.83 o 7 2 1 646.89 657.75 40.39 o 8 2 1 387.30 393.73 56.17 o -8 3 1 232.56 188.34 40.43 o -7 3 1 249.63 256.60 28.69 o -6 3 1 1717.17 1696.08 42.00 o -5 3 1 150.55 166.44 9.67 o -4 3 1 842.82 868.77 18.64 o -3 3 1 6972.72 7198.77 102.71 o -2 3 1 1429.52 1541.76 24.58 o -1 3 1 5102.81 5251.49 91.17 o 0 3 1 333.35 347.26 11.89 o 1 3 1 11834.21 12502.31 172.15 o 2 3 1 1365.17 1445.73 23.69 o 3 3 1 1014.98 1106.81 22.81 o 4 3 1 19.19 34.10 6.01 o 5 3 1 79.35 67.02 7.99 o 6 3 1 1.37 15.34 9.73 o 7 3 1 188.52 220.10 27.32 o 8 3 1 3.54 14.14 21.22 o -8 4 1 16.14 -11.46 27.71 o -7 4 1 153.97 192.11 26.48 o -6 4 1 91.33 113.66 14.93 o -5 4 1 46.33 37.55 7.16 o -4 4 1 700.20 666.63 19.87 o -3 4 1 9649.09 9854.77 139.04 o -2 4 1 4578.79 5233.79 82.31 o -1 4 1 30.37 53.95 11.64 o 0 4 1 3994.55 3915.35 60.92 o 1 4 1 24994.70 24483.99 334.88 o 2 4 1 1162.17 1135.59 19.65 o 3 4 1 5591.51 5478.28 87.53 o 4 4 1 94.93 87.15 7.27 o 5 4 1 248.35 272.11 13.35 o 6 4 1 1526.74 1473.20 48.30 o 7 4 1 1956.07 2037.38 73.97 o 8 4 1 239.47 290.46 34.12 o -8 5 1 672.37 699.15 64.60 o -7 5 1 263.50 252.99 25.74 o -6 5 1 330.21 351.68 18.70 o -5 5 1 2520.69 2517.97 58.33 o -4 5 1 15116.23 15112.45 212.20 o -3 5 1 379.24 428.15 11.69 o -2 5 1 827.31 692.83 15.34 o -1 5 1 674.89 712.84 16.62 o 0 5 1 117.14 190.18 7.63 o 1 5 1 14767.83 14883.13 225.05 o 2 5 1 18329.65 18064.01 249.37 o 3 5 1 9165.11 9425.58 133.76 o 4 5 1 342.04 356.19 12.14 o 5 5 1 386.38 383.14 16.98 o 6 5 1 977.78 986.45 26.43 o 7 5 1 135.75 158.57 25.26 o 8 5 1 672.91 619.98 58.42 o -8 6 1 28.50 14.04 28.97 o -7 6 1 0.15 -21.87 19.19 o -6 6 1 56.83 71.92 13.88 o -5 6 1 476.51 483.05 15.55 o -4 6 1 821.37 861.01 19.38 o -3 6 1 923.16 808.69 19.06 o -2 6 1 1055.54 1129.81 22.40 o -1 6 1 1359.49 1258.68 26.48 o 0 6 1 7.22 13.33 2.90 o 1 6 1 5226.67 5202.38 81.88 o 2 6 1 206.56 242.62 7.92 o 3 6 1 1111.14 954.09 19.30 o 4 6 1 1311.17 1400.08 26.94 o 5 6 1 676.35 668.00 18.62 o 6 6 1 133.54 145.57 18.09 o 7 6 1 993.45 1072.44 50.11 o 8 6 1 74.89 59.61 24.54 o -8 7 1 0.01 -17.93 27.89 o -7 7 1 682.72 671.91 85.44 o -6 7 1 2018.43 2024.33 59.22 o -5 7 1 292.23 305.60 14.30 o -4 7 1 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1905.86 1864.01 41.13 o 1 11 1 1143.95 997.19 26.90 o 2 11 1 18418.18 17766.79 306.16 o 3 11 1 1396.13 1440.69 31.22 o 4 11 1 206.83 186.89 13.03 o 5 11 1 304.44 317.25 18.62 o 6 11 1 751.36 815.24 31.04 o 7 11 1 29.18 7.62 28.07 o -7 12 1 45.38 17.15 29.09 o -6 12 1 119.29 65.83 22.31 o -5 12 1 1284.25 1279.49 43.76 o -4 12 1 594.66 594.66 23.53 o -3 12 1 4021.18 3811.00 76.23 o -2 12 1 22.91 21.49 8.81 o -1 12 1 425.59 428.76 47.05 o 0 12 1 1225.54 1187.94 30.59 o 1 12 1 3001.55 2807.41 58.03 o 2 12 1 1.74 -4.32 7.94 o 3 12 1 2031.92 1892.51 51.50 o 4 12 1 103.60 128.14 13.55 o 5 12 1 48.19 43.55 18.06 o 6 12 1 175.32 222.02 24.71 o 7 12 1 529.62 509.72 52.84 o -7 13 1 163.71 166.21 38.93 o -6 13 1 653.30 627.65 57.52 o -5 13 1 117.39 85.45 14.06 o -4 13 1 13.40 9.52 10.87 o -3 13 1 8.50 -0.12 9.68 o -2 13 1 1116.02 1093.26 30.64 o -1 13 1 26.19 17.22 9.32 o 0 13 1 1801.59 1872.22 43.36 o 1 13 1 7.93 8.35 8.79 o 2 13 1 353.74 309.59 16.74 o 3 13 1 307.43 327.22 17.78 o 4 13 1 971.35 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