#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217285.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_2217285_Fobs loop_ _publ_author_name 'Li, Xian-Wen' 'Qiu, Yang' _publ_section_title ; {2-Bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-\k^3^N,N',O}(thiocyanato-\kN)copper(II) ; _journal_coeditor_code SG2212 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m113 _journal_volume 64 _journal_year 2008 _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 90.820 _cell_angle_gamma 90.000 _cell_length_a 8.6510 _cell_length_b 14.1370 _cell_length_c 14.1450 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file sg2212Isup2.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 316.77 _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 27906.69 20072.67 460.54 o 2 0 0 19066.78 17048.72 392.11 o 3 0 0 18177.24 17098.50 395.07 o 4 0 0 1790.29 1939.89 52.14 o 5 0 0 1067.32 1131.16 41.50 o 6 0 0 394.72 372.01 34.23 o 7 0 0 1.82 17.12 12.14 o 8 0 0 769.51 985.50 68.56 o 9 0 0 1435.34 1373.59 97.45 o 10 0 0 87.15 79.32 39.24 o 11 0 0 380.30 265.85 54.51 o 1 1 0 148.16 156.04 4.10 o 2 1 0 134.00 174.45 5.83 o 3 1 0 10079.94 10397.04 187.03 o 4 1 0 1573.24 1576.92 33.92 o 5 1 0 11554.78 12063.94 245.08 o 6 1 0 7317.75 7036.41 134.31 o 7 1 0 273.80 278.77 16.51 o 8 1 0 1163.67 1268.93 44.55 o 9 1 0 557.92 638.65 44.46 o 10 1 0 94.40 60.40 21.52 o 11 1 0 1.57 -16.17 57.51 o 0 2 0 15028.52 12773.46 326.02 o 1 2 0 7783.85 7935.79 130.29 o 2 2 0 2532.04 2489.63 47.07 o 3 2 0 5087.90 4878.78 90.58 o 4 2 0 5387.16 5515.76 103.38 o 5 2 0 4140.14 4374.53 77.85 o 6 2 0 102.02 115.68 11.30 o 7 2 0 350.94 386.54 18.95 o 8 2 0 76.23 81.63 13.48 o 9 2 0 68.15 96.86 32.81 o 10 2 0 11.83 -16.18 17.64 o 1 3 0 10595.93 10999.05 180.62 o 2 3 0 3454.76 4024.99 68.40 o 3 3 0 10194.58 10339.76 171.22 o 4 3 0 329.83 286.35 10.35 o 5 3 0 13.42 33.06 9.76 o 6 3 0 3346.99 3093.36 87.25 o 7 3 0 937.55 1012.38 32.34 o 8 3 0 307.72 343.47 23.30 o 9 3 0 6.62 19.23 18.27 o 10 3 0 100.37 95.86 22.97 o 0 4 0 5830.49 6402.40 152.38 o 1 4 0 861.97 1021.09 24.58 o 2 4 0 5082.40 5139.96 87.12 o 3 4 0 3185.52 3616.91 63.34 o 4 4 0 4978.08 4954.44 86.25 o 5 4 0 4447.33 4563.95 102.70 o 6 4 0 1700.05 1641.89 44.26 o 7 4 0 1006.72 1003.99 40.87 o 8 4 0 76.92 65.32 16.70 o 9 4 0 541.93 571.53 31.76 o 10 4 0 68.47 42.25 21.34 o 1 5 0 24157.80 22592.65 405.95 o 2 5 0 10784.82 10597.76 175.89 o 3 5 0 320.50 363.12 10.74 o 4 5 0 1208.91 1106.02 24.08 o 5 5 0 235.56 234.93 16.60 o 6 5 0 365.22 418.87 26.19 o 7 5 0 1042.77 1108.63 40.89 o 8 5 0 104.13 78.90 24.71 o 9 5 0 259.48 281.44 25.71 o 10 5 0 415.67 408.91 34.47 o 0 6 0 641.36 863.13 46.44 o 1 6 0 161.64 236.86 10.85 o 2 6 0 7561.15 7728.85 130.84 o 3 6 0 2031.76 2066.12 40.42 o 4 6 0 4403.49 4405.18 100.16 o 5 6 0 2047.89 1846.05 66.89 o 6 6 0 592.69 495.26 25.08 o 7 6 0 2655.05 2738.28 73.12 o 8 6 0 71.46 142.16 35.12 o 9 6 0 417.64 430.13 36.87 o 10 6 0 147.89 238.00 34.14 o 1 7 0 5111.08 4869.74 86.32 o 2 7 0 3776.96 3664.12 66.33 o 3 7 0 1144.87 1080.59 32.52 o 4 7 0 2574.74 2460.67 65.68 o 5 7 0 6.10 -15.59 10.39 o 6 7 0 32.48 45.90 13.89 o 7 7 0 114.30 124.89 18.36 o 8 7 0 52.69 56.23 18.52 o 9 7 0 396.73 367.68 33.82 o 10 7 0 112.68 138.05 25.29 o 0 8 0 124.63 93.70 13.03 o 1 8 0 597.75 537.05 20.33 o 2 8 0 2547.43 2612.73 50.63 o 3 8 0 174.64 196.56 16.84 o 4 8 0 6736.35 6916.69 153.33 o 5 8 0 2394.34 2303.21 62.75 o 6 8 0 155.36 130.57 23.20 o 7 8 0 814.25 811.92 37.34 o 8 8 0 150.74 193.26 23.98 o 9 8 0 75.24 88.50 22.03 o 1 9 0 3331.35 3429.78 65.49 o 2 9 0 9.65 8.51 9.21 o 3 9 0 1226.15 1161.60 44.64 o 4 9 0 758.40 883.88 40.15 o 5 9 0 187.53 180.69 19.86 o 6 9 0 603.75 600.81 34.97 o 7 9 0 8.02 8.03 16.84 o 8 9 0 281.50 349.97 28.95 o 9 9 0 0.04 -11.44 18.82 o 0 10 0 7304.30 7212.47 180.35 o 1 10 0 2823.80 3237.03 71.10 o 2 10 0 1132.48 1105.17 33.21 o 3 10 0 3522.56 3261.11 82.92 o 4 10 0 3.44 -2.31 13.58 o 5 10 0 249.96 260.36 28.96 o 6 10 0 116.32 83.78 24.08 o 7 10 0 17.69 10.17 17.71 o 8 10 0 193.63 152.79 31.89 o 9 10 0 47.96 50.07 23.69 o 1 11 0 160.03 194.29 21.99 o 2 11 0 214.89 204.11 20.29 o 3 11 0 1845.18 1762.87 54.88 o 4 11 0 16.56 7.45 14.87 o 5 11 0 491.02 527.34 31.93 o 6 11 0 350.64 391.35 35.31 o 7 11 0 15.58 -16.07 18.08 o 8 11 0 293.34 393.79 33.15 o 0 12 0 6619.66 7078.84 659.21 o 1 12 0 207.03 199.15 17.70 o 2 12 0 2233.85 2264.89 65.41 o 3 12 0 1407.68 1498.18 51.49 o 4 12 0 38.15 35.32 18.78 o 5 12 0 91.81 59.64 20.60 o 6 12 0 131.58 105.87 22.70 o 7 12 0 13.24 16.55 21.10 o 8 12 0 123.57 114.08 26.46 o 1 13 0 140.16 152.09 24.82 o 2 13 0 731.46 707.89 35.40 o 3 13 0 2219.45 2343.29 97.86 o 4 13 0 719.95 692.90 38.01 o 5 13 0 1035.42 809.84 41.51 o 6 13 0 986.54 1128.00 61.05 o 7 13 0 3.00 10.64 22.17 o 0 14 0 701.88 838.17 53.58 o 1 14 0 30.47 24.69 20.95 o 2 14 0 704.63 602.97 41.24 o 3 14 0 454.25 572.88 35.51 o 4 14 0 10.27 8.66 18.98 o 5 14 0 18.37 9.18 20.21 o 6 14 0 2.66 -28.08 20.61 o 1 15 0 703.30 741.14 47.18 o 2 15 0 114.39 164.74 29.03 o 3 15 0 3.55 -14.79 21.19 o 4 15 0 3.46 -17.01 20.68 o 5 15 0 32.96 22.61 23.15 o 6 15 0 12.19 22.66 26.12 o 0 16 0 2.50 32.54 41.95 o 1 16 0 3.59 -5.82 28.67 o 2 16 0 38.57 -23.91 23.01 o 3 16 0 66.98 73.49 27.35 o 4 16 0 34.17 23.01 41.42 o 5 16 0 18.78 7.24 35.21 o 1 17 0 266.18 328.16 49.64 o 2 17 0 244.40 288.12 36.22 o 3 17 0 1.98 11.39 26.74 o 0 18 0 15.48 58.38 60.70 o -11 1 1 72.19 54.10 30.09 o -10 1 1 19.30 -36.11 24.07 o -9 1 1 30.04 24.50 21.89 o -8 1 1 430.47 462.48 23.96 o -7 1 1 2315.65 2192.76 51.04 o -6 1 1 54.19 59.47 18.79 o -5 1 1 749.74 740.77 19.78 o -4 1 1 3425.41 3410.46 61.05 o -3 1 1 10310.58 10840.23 179.09 o -2 1 1 366.38 358.24 10.05 o -1 1 1 2745.24 2745.32 58.47 o 0 1 1 391.71 418.75 8.10 o 1 1 1 16.49 33.61 2.08 o 2 1 1 12216.62 12866.58 210.01 o 3 1 1 5327.05 6152.29 103.18 o 4 1 1 1304.01 1339.64 27.28 o 5 1 1 126.44 107.45 8.57 o 6 1 1 377.96 396.01 18.06 o 7 1 1 59.87 91.79 14.82 o 8 1 1 125.01 107.39 14.04 o 9 1 1 1.64 1.75 19.75 o 10 1 1 0.68 -17.64 19.54 o -10 2 1 5.44 12.88 19.74 o -9 2 1 35.45 72.97 20.45 o -8 2 1 137.01 112.22 16.89 o -7 2 1 382.76 397.73 19.10 o -6 2 1 1382.86 1223.73 34.02 o -5 2 1 54.41 98.37 8.27 o -4 2 1 154.90 175.75 8.42 o -3 2 1 2475.15 2481.28 44.73 o -2 2 1 30678.09 26009.43 506.98 o -1 2 1 9775.00 9362.85 189.65 o 0 2 1 11200.16 11069.21 181.11 o 1 2 1 6613.08 6545.44 107.89 o 2 2 1 7493.85 8031.24 132.48 o 3 2 1 6.34 6.37 3.62 o 4 2 1 6197.71 6697.83 113.54 o 5 2 1 3919.58 3872.17 69.51 o 6 2 1 615.82 648.34 19.86 o 7 2 1 15.51 28.97 10.23 o 8 2 1 1015.78 1051.55 32.80 o 9 2 1 561.61 499.27 31.65 o 10 2 1 6.82 8.86 23.08 o -10 3 1 22.68 46.39 20.34 o -9 3 1 137.37 157.79 23.61 o -8 3 1 1002.92 1035.84 47.68 o -7 3 1 319.38 307.81 20.90 o -6 3 1 21.15 24.67 8.96 o -5 3 1 1467.74 1515.34 32.06 o -4 3 1 334.21 293.82 10.44 o -3 3 1 1988.20 1909.21 35.49 o -2 3 1 1815.29 1848.57 43.14 o -1 3 1 703.17 714.26 28.08 o 0 3 1 4652.44 4751.12 80.06 o 1 3 1 3013.93 3151.91 54.29 o 2 3 1 2331.18 2320.35 41.08 o 3 3 1 6914.03 7145.10 119.60 o 4 3 1 1021.75 1085.02 26.33 o 5 3 1 197.92 272.56 13.41 o 6 3 1 2728.16 2724.70 65.08 o 7 3 1 2172.08 2295.24 53.03 o 8 3 1 812.77 783.96 33.08 o 9 3 1 3.03 -10.61 15.25 o 10 3 1 174.53 159.54 24.87 o -10 4 1 235.65 285.43 30.63 o -9 4 1 109.95 140.21 21.13 o -8 4 1 100.80 98.78 17.61 o -7 4 1 418.18 448.79 24.96 o -6 4 1 2387.20 2245.46 59.48 o -5 4 1 3362.28 3435.42 70.45 o -4 4 1 291.33 378.45 14.99 o -3 4 1 9656.09 9582.61 175.72 o -2 4 1 2347.03 2489.41 49.53 o -1 4 1 9026.85 9516.11 157.52 o 0 4 1 103.89 92.48 5.62 o 1 4 1 1001.35 1129.07 22.67 o 2 4 1 961.07 846.81 17.90 o 3 4 1 728.66 719.70 16.77 o 4 4 1 119.06 140.72 7.89 o 5 4 1 1069.59 1048.97 26.30 o 6 4 1 111.98 132.40 12.03 o 7 4 1 196.86 158.27 17.27 o 8 4 1 60.24 33.46 15.17 o 9 4 1 9.63 10.31 17.13 o 10 4 1 4.88 -3.34 19.53 o -10 5 1 50.18 57.56 23.04 o -9 5 1 97.77 133.28 21.30 o -8 5 1 104.26 104.11 18.22 o -7 5 1 243.13 208.91 19.48 o -6 5 1 204.75 251.83 30.18 o -5 5 1 283.05 263.75 17.79 o -4 5 1 782.99 784.55 28.84 o -3 5 1 966.68 1260.53 34.98 o -2 5 1 6.29 21.91 4.92 o -1 5 1 127.79 118.89 9.76 o 0 5 1 6989.80 7189.82 121.87 o 1 5 1 563.25 597.42 15.19 o 2 5 1 5.13 5.24 4.52 o 3 5 1 74.08 130.79 8.25 o 4 5 1 152.31 172.58 8.56 o 5 5 1 244.93 205.16 20.86 o 6 5 1 1763.22 1575.65 54.94 o 7 5 1 396.21 455.29 25.20 o 8 5 1 96.47 121.39 18.73 o 9 5 1 2.97 11.17 17.38 o 10 5 1 62.34 70.88 25.46 o -10 6 1 5.75 11.41 21.96 o -9 6 1 2.59 8.17 17.01 o -8 6 1 10.95 14.43 15.52 o -7 6 1 100.23 134.70 23.42 o -6 6 1 46.63 16.61 11.85 o -5 6 1 37.62 25.78 11.17 o -4 6 1 25.89 25.19 9.47 o -3 6 1 387.99 438.31 25.09 o -2 6 1 129.48 149.96 10.65 o -1 6 1 0.42 -0.46 4.51 o 0 6 1 0.17 16.12 5.81 o 1 6 1 1827.00 2009.51 42.40 o 2 6 1 478.18 494.88 14.12 o 3 6 1 34.85 54.05 6.07 o 4 6 1 364.51 366.38 18.06 o 5 6 1 206.99 185.17 16.24 o 6 6 1 268.58 282.14 20.15 o 7 6 1 9.10 13.41 13.24 o 8 6 1 30.58 50.94 23.12 o 9 6 1 19.75 15.49 17.08 o 10 6 1 12.73 9.11 19.18 o -10 7 1 18.30 29.82 22.88 o -9 7 1 28.31 41.77 18.60 o -8 7 1 1.84 12.19 16.32 o -7 7 1 15.68 27.89 15.31 o -6 7 1 38.15 51.88 14.20 o -5 7 1 1317.46 1184.46 39.12 o -4 7 1 651.36 680.81 35.08 o -3 7 1 195.54 210.07 15.61 o -2 7 1 45.48 94.96 9.25 o -1 7 1 525.20 548.98 16.16 o 0 7 1 1467.67 1521.93 44.98 o 1 7 1 6413.41 6987.98 120.77 o 2 7 1 3141.02 3445.38 63.30 o 3 7 1 487.06 435.85 16.68 o 4 7 1 2164.78 2249.18 80.76 o 5 7 1 383.96 394.49 22.43 o 6 7 1 1283.09 1349.57 45.84 o 7 7 1 295.41 305.70 23.53 o 8 7 1 267.47 260.19 24.63 o 9 7 1 13.57 17.71 21.35 o 10 7 1 121.33 105.41 24.80 o -9 8 1 65.31 91.44 24.49 o -8 8 1 11.76 25.22 17.06 o -7 8 1 0.90 6.79 15.24 o -6 8 1 981.68 810.18 34.68 o -5 8 1 1198.46 1224.52 44.81 o -4 8 1 438.36 426.69 23.39 o -3 8 1 1607.52 1619.76 46.57 o -2 8 1 2517.96 2675.26 58.35 o -1 8 1 3508.78 3677.35 68.09 o 0 8 1 1545.87 1495.69 33.44 o 1 8 1 8533.43 8883.65 152.55 o 2 8 1 416.64 438.30 25.75 o 3 8 1 3.22 6.23 7.96 o 4 8 1 506.00 474.58 24.14 o 5 8 1 3703.39 3734.88 118.27 o 6 8 1 336.87 325.10 23.77 o 7 8 1 101.87 101.08 18.86 o 8 8 1 98.97 132.98 21.92 o 9 8 1 274.93 296.49 37.68 o -9 9 1 171.12 199.02 27.36 o -8 9 1 420.61 524.27 33.71 o -7 9 1 149.79 193.32 23.02 o -6 9 1 75.95 104.94 18.71 o -5 9 1 1932.68 1956.54 57.72 o -4 9 1 3261.86 3452.36 86.39 o -3 9 1 2655.78 2657.52 99.51 o -2 9 1 1.01 -5.66 8.28 o -1 9 1 1230.09 1275.08 30.53 o 0 9 1 2786.90 2839.50 64.73 o 1 9 1 350.58 352.68 15.36 o 2 9 1 687.15 677.75 24.52 o 3 9 1 1879.39 1874.84 65.76 o 4 9 1 861.76 903.99 34.64 o 5 9 1 323.59 343.93 24.28 o 6 9 1 133.49 150.80 20.46 o 7 9 1 388.86 384.87 33.46 o 8 9 1 5.33 -6.95 17.55 o 9 9 1 43.76 76.52 23.95 o -9 10 1 18.38 20.61 22.84 o -8 10 1 23.92 38.79 20.43 o -7 10 1 247.88 260.13 33.85 o -6 10 1 242.12 256.93 25.12 o -5 10 1 28.34 30.96 15.66 o -4 10 1 106.11 168.77 19.50 o -3 10 1 1836.15 1964.61 56.89 o -2 10 1 2349.08 2175.35 68.51 o -1 10 1 122.10 138.54 13.94 o 0 10 1 1585.94 1735.91 39.15 o 1 10 1 1445.30 1471.22 35.06 o 2 10 1 3064.55 3155.66 70.00 o 3 10 1 341.00 353.11 37.28 o 4 10 1 2052.39 2049.89 59.58 o 5 10 1 487.38 420.51 29.97 o 6 10 1 601.99 623.68 34.24 o 7 10 1 32.67 53.54 19.94 o 8 10 1 595.48 656.98 38.36 o 9 10 1 94.48 118.76 25.45 o -8 11 1 30.58 -8.00 20.34 o -7 11 1 14.56 16.32 19.07 o -6 11 1 232.69 196.83 24.63 o -5 11 1 27.33 9.65 16.82 o -4 11 1 232.31 261.12 23.90 o -3 11 1 552.73 535.12 29.78 o -2 11 1 520.56 566.07 43.25 o -1 11 1 818.05 796.88 28.67 o 0 11 1 15.82 -5.11 10.39 o 1 11 1 27.80 22.73 12.22 o 2 11 1 173.29 131.48 18.45 o 3 11 1 2644.03 2950.09 103.17 o 4 11 1 234.73 196.44 21.68 o 5 11 1 1.96 -2.37 16.64 o 6 11 1 30.91 22.42 18.77 o 7 11 1 351.48 386.28 39.01 o 8 11 1 144.82 140.15 25.58 o -8 12 1 2.18 -9.13 22.02 o -7 12 1 64.14 12.58 20.08 o -6 12 1 58.86 38.52 19.29 o -5 12 1 18.52 26.63 18.69 o -4 12 1 7.49 19.46 17.36 o -3 12 1 7.25 27.87 16.98 o -2 12 1 229.12 201.22 21.58 o -1 12 1 58.68 136.06 18.48 o 0 12 1 10.97 -9.29 13.60 o 1 12 1 17.71 14.89 15.26 o 2 12 1 61.40 88.91 18.19 o 3 12 1 408.86 399.95 28.39 o 4 12 1 56.03 64.98 20.01 o 5 12 1 45.26 88.89 21.97 o 6 12 1 26.76 13.48 19.31 o 7 12 1 109.20 133.85 36.06 o 8 12 1 49.04 110.89 26.21 o -7 13 1 90.27 64.03 23.94 o -6 13 1 6.28 7.87 19.57 o -5 13 1 13.55 -15.87 18.06 o -4 13 1 72.16 92.62 23.59 o -3 13 1 330.52 340.36 28.80 o -2 13 1 112.36 53.12 18.44 o -1 13 1 345.11 465.70 35.57 o 0 13 1 103.23 67.44 17.11 o 1 13 1 598.84 763.87 42.35 o 2 13 1 17.07 2.51 16.05 o 3 13 1 356.02 319.77 28.09 o 4 13 1 2.93 14.50 18.85 o 5 13 1 0.66 7.99 26.91 o 6 13 1 9.60 11.59 19.70 o 7 13 1 161.17 163.91 27.89 o -6 14 1 264.87 287.13 31.39 o -5 14 1 115.26 78.78 23.96 o -4 14 1 317.66 267.09 28.39 o -3 14 1 35.18 16.44 18.83 o -2 14 1 1283.45 1214.09 56.78 o -1 14 1 148.85 165.73 27.12 o 0 14 1 6.20 7.71 28.91 o 1 14 1 79.25 74.68 22.18 o 2 14 1 369.69 433.67 36.50 o 3 14 1 0.37 -21.76 16.88 o 4 14 1 255.84 192.10 26.35 o 5 14 1 26.80 42.68 20.71 o 6 14 1 44.34 41.99 22.94 o -6 15 1 37.65 66.95 27.26 o -5 15 1 69.56 25.70 23.87 o -4 15 1 176.43 184.84 27.42 o -3 15 1 13.67 -2.36 28.09 o -2 15 1 288.18 279.83 32.90 o -1 15 1 517.31 489.16 38.48 o 0 15 1 195.86 263.37 39.65 o 1 15 1 45.44 25.83 22.17 o 2 15 1 1.52 -4.49 21.82 o 3 15 1 253.12 277.31 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