#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:48:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181099 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/79/2217999.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_2217999_Fobs loop_ _publ_author_name 'Tan, Ming-Xiong' 'Chen, Zhen-Feng' 'Neng, Zhou' 'Liang, Hong' _publ_section_title ; [(2S)-2-(3,5-Dichloro-2-oxidobenzylideneamino)-3-(4-hydroxyphenyl)propionato-\k^3^O,N,O'](dimethylformamide-\kO)copper(II) ; _journal_coeditor_code RT2016 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m599 _journal_page_last m600 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.8646 _cell_length_b 13.2198 _cell_length_c 26.8501 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file rt2016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070118d in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.14 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 17885.65 17129.80 744.16 o 4 0 0 916.93 831.80 50.84 o 6 0 0 34.45 83.84 47.86 o 1 1 0 8831.81 7786.51 204.22 o 2 1 0 514.31 451.17 21.83 o 3 1 0 4035.98 3741.81 102.19 o 4 1 0 26.22 -21.12 14.08 o 5 1 0 440.27 498.83 37.02 o 6 1 0 213.02 167.53 40.54 o 0 2 0 7334.35 10847.05 612.27 o 1 2 0 1862.86 2063.90 74.96 o 2 2 0 464.25 464.26 30.57 o 3 2 0 359.24 323.24 34.96 o 4 2 0 1313.01 1185.78 53.91 o 5 2 0 51.82 42.66 22.05 o 6 2 0 12.97 3.79 19.75 o 1 3 0 5243.60 6372.58 261.94 o 2 3 0 328.57 346.10 22.80 o 3 3 0 1298.87 1221.57 65.83 o 4 3 0 1831.60 1559.01 75.07 o 5 3 0 983.69 890.76 59.48 o 6 3 0 8.25 4.30 23.11 o 0 4 0 1395.28 1696.60 112.41 o 1 4 0 11994.75 14014.92 689.66 o 2 4 0 105.09 123.65 54.98 o 3 4 0 301.27 289.23 25.14 o 4 4 0 1759.20 1671.77 90.27 o 5 4 0 336.97 451.81 46.63 o 6 4 0 31.83 36.74 24.33 o 1 5 0 5340.90 6339.88 324.61 o 2 5 0 628.12 654.49 69.41 o 3 5 0 2310.20 2200.37 178.79 o 4 5 0 301.07 411.49 50.65 o 5 5 0 1289.70 1046.28 93.51 o 6 5 0 0.88 11.94 22.07 o 0 6 0 4142.77 4249.72 246.89 o 1 6 0 2986.64 3272.65 209.18 o 2 6 0 384.59 631.06 93.95 o 3 6 0 18.50 8.64 18.60 o 4 6 0 565.50 753.28 50.75 o 5 6 0 2.39 18.47 23.47 o 6 6 0 174.37 251.60 44.78 o 1 7 0 1125.40 1199.83 79.09 o 2 7 0 351.74 355.04 30.70 o 3 7 0 2935.03 3480.14 267.46 o 4 7 0 155.56 202.48 34.96 o 5 7 0 369.46 435.41 44.99 o 6 7 0 375.40 365.80 49.99 o 0 8 0 434.17 526.27 53.22 o 1 8 0 568.03 597.19 54.72 o 2 8 0 729.66 842.99 91.48 o 3 8 0 113.33 405.12 136.49 o 4 8 0 802.00 792.05 114.75 o 5 8 0 0.40 15.51 28.11 o 6 8 0 89.16 62.94 37.09 o 1 9 0 918.37 906.66 97.32 o 2 9 0 608.25 695.06 123.31 o 3 9 0 465.64 454.59 58.93 o 4 9 0 23.26 46.71 30.70 o 5 9 0 288.73 366.30 41.63 o 0 10 0 588.12 603.18 65.04 o 1 10 0 729.44 692.64 130.68 o 2 10 0 325.13 301.61 77.73 o 3 10 0 1.46 -23.33 24.25 o 4 10 0 691.12 758.44 214.80 o 5 10 0 64.15 64.23 33.38 o 1 11 0 1146.17 1094.82 260.63 o 2 11 0 931.54 890.52 160.93 o 3 11 0 37.86 83.40 31.47 o 4 11 0 48.32 118.74 34.29 o 0 12 0 1148.07 1250.15 109.69 o 1 12 0 269.40 288.91 70.25 o 2 12 0 42.18 59.83 46.40 o 3 12 0 204.31 214.97 47.46 o 4 12 0 358.96 385.34 50.06 o 1 13 0 417.56 382.37 73.15 o 2 13 0 320.36 270.35 117.05 o 3 13 0 72.34 93.66 49.32 o 0 14 0 696.45 833.70 90.30 o 1 14 0 51.34 68.31 39.38 o 2 14 0 60.07 0.84 43.74 o 3 14 0 329.88 416.33 258.45 o 1 15 0 30.70 15.88 34.91 o 2 15 0 152.38 132.34 49.86 o 1 0 1 22.13 26.21 5.47 o 2 0 1 268.83 236.16 17.47 o 3 0 1 477.64 405.28 32.04 o 4 0 1 268.10 256.03 23.54 o 5 0 1 80.74 30.77 21.79 o 6 0 1 594.25 497.08 123.74 o -6 1 1 17.30 7.86 27.49 o -5 1 1 324.76 410.31 37.37 o -4 1 1 83.01 65.79 18.55 o -3 1 1 4478.52 4403.53 107.97 o -2 1 1 668.43 554.53 26.37 o -1 1 1 7640.14 8087.80 461.53 o 0 1 1 4087.94 5086.00 171.52 o 1 1 1 7310.47 7034.54 201.53 o 2 1 1 596.25 457.69 40.53 o 3 1 1 4473.21 4367.65 267.09 o 4 1 1 81.63 50.14 22.54 o 5 1 1 322.44 362.83 44.24 o 6 1 1 14.15 3.81 20.69 o -6 2 1 22.63 7.21 27.19 o -5 2 1 179.15 133.61 41.52 o -4 2 1 203.31 201.29 28.14 o -3 2 1 776.26 678.11 37.22 o -2 2 1 4842.07 4376.43 138.44 o -1 2 1 5122.67 5566.43 163.44 o 0 2 1 7283.14 8785.10 271.75 o 1 2 1 5470.00 5871.75 189.46 o 2 2 1 4703.65 4119.31 143.63 o 3 2 1 846.12 824.23 69.63 o 4 2 1 204.36 264.21 50.20 o 5 2 1 148.62 134.27 25.48 o 6 2 1 58.85 41.17 22.40 o -6 3 1 25.57 32.06 43.84 o -5 3 1 315.76 435.04 39.89 o -4 3 1 63.43 154.77 73.94 o -3 3 1 138.98 94.69 22.92 o -2 3 1 1434.41 1269.02 45.35 o -1 3 1 4464.30 4996.09 147.60 o 0 3 1 383.42 504.97 23.23 o 1 3 1 3941.83 4296.87 230.45 o 2 3 1 1406.32 1300.68 78.85 o 3 3 1 60.29 37.71 21.39 o 4 3 1 52.79 65.80 35.70 o 5 3 1 366.37 416.37 37.16 o 6 3 1 36.93 7.22 22.35 o -6 4 1 136.42 148.80 31.72 o -5 4 1 1185.89 1073.78 104.88 o -4 4 1 94.15 158.89 33.51 o -3 4 1 1824.73 1730.89 83.14 o -2 4 1 6697.57 6658.40 415.75 o -1 4 1 162.93 291.54 32.26 o 0 4 1 1376.36 1756.77 55.09 o 1 4 1 245.86 274.08 31.68 o 2 4 1 6460.35 6429.28 564.54 o 3 4 1 2046.11 2022.09 160.94 o 4 4 1 77.47 98.45 37.59 o 5 4 1 1186.29 1113.82 61.09 o 6 4 1 121.25 101.57 28.49 o -6 5 1 170.71 134.37 32.05 o -5 5 1 171.16 269.88 45.70 o -4 5 1 361.86 455.32 34.98 o -3 5 1 210.55 225.45 23.33 o -2 5 1 556.57 636.64 52.49 o -1 5 1 4593.38 5569.41 341.86 o 0 5 1 639.34 746.95 28.11 o 1 5 1 4130.22 4858.29 285.24 o 2 5 1 626.34 736.71 67.51 o 3 5 1 213.99 208.51 23.99 o 4 5 1 329.41 389.41 40.40 o 5 5 1 225.85 201.79 64.84 o 6 5 1 162.25 128.43 29.91 o -6 6 1 1052.61 816.89 62.17 o -5 6 1 214.68 187.05 58.52 o -4 6 1 1444.92 1213.68 78.26 o -3 6 1 347.61 296.46 42.24 o -2 6 1 4408.59 5016.23 561.98 o -1 6 1 126.92 134.37 16.71 o 0 6 1 1431.18 1548.07 52.01 o 1 6 1 114.90 107.57 11.17 o 2 6 1 4245.44 4778.75 581.65 o 3 6 1 427.98 429.26 28.00 o 4 6 1 1516.96 1444.89 111.00 o 5 6 1 220.75 237.98 36.83 o 6 6 1 1097.15 816.96 115.17 o -6 7 1 208.50 292.38 65.25 o -5 7 1 417.89 419.59 44.77 o -4 7 1 117.57 134.89 23.54 o -3 7 1 3957.41 3942.53 510.28 o -2 7 1 333.36 349.97 33.22 o -1 7 1 340.58 389.01 21.58 o 0 7 1 3558.84 4274.92 130.33 o 1 7 1 272.09 332.33 26.56 o 2 7 1 245.16 286.91 28.58 o 3 7 1 4007.20 4169.00 384.61 o 4 7 1 131.58 190.24 41.73 o 5 7 1 415.27 461.79 94.32 o 6 7 1 206.33 306.03 64.60 o -6 8 1 55.49 83.48 33.40 o -5 8 1 195.59 217.26 51.31 o -4 8 1 244.48 322.60 31.66 o -3 8 1 2434.06 2418.56 294.91 o -2 8 1 2714.08 2715.33 364.44 o -1 8 1 2766.33 2673.88 251.87 o 0 8 1 189.76 217.19 19.14 o 1 8 1 2800.19 2889.97 226.90 o 2 8 1 2807.38 2823.27 401.98 o 3 8 1 2292.02 2220.44 294.45 o 4 8 1 268.83 359.55 52.33 o 5 8 1 157.70 210.63 38.25 o 6 8 1 45.73 60.75 34.83 o -5 9 1 187.33 217.00 36.75 o -4 9 1 176.85 196.03 27.82 o -3 9 1 285.94 277.66 53.66 o -2 9 1 709.08 737.70 108.40 o -1 9 1 1752.18 1727.18 205.30 o 0 9 1 212.46 196.94 19.79 o 1 9 1 1807.87 1822.46 183.44 o 2 9 1 631.13 619.04 117.47 o 3 9 1 269.79 314.62 43.43 o 4 9 1 161.55 233.03 66.66 o 5 9 1 167.50 228.77 37.00 o -5 10 1 23.88 57.17 31.40 o -4 10 1 402.97 501.58 40.30 o -3 10 1 138.86 124.83 62.93 o -2 10 1 932.48 784.86 133.02 o -1 10 1 1626.02 1491.85 195.33 o 0 10 1 51.56 58.60 25.76 o 1 10 1 1522.36 1400.33 168.33 o 2 10 1 916.26 872.82 145.55 o 3 10 1 169.13 165.19 34.53 o 4 10 1 419.43 570.74 84.92 o 5 10 1 25.55 33.38 34.16 o -4 11 1 458.05 495.74 55.86 o -3 11 1 356.51 415.59 85.64 o -2 11 1 492.74 477.01 85.33 o -1 11 1 1280.98 1190.66 269.10 o 0 11 1 212.19 241.62 36.20 o 1 11 1 1369.36 1305.75 218.32 o 2 11 1 526.56 560.05 76.48 o 3 11 1 330.18 420.40 110.96 o 4 11 1 437.72 533.32 192.82 o -4 12 1 48.65 85.36 33.75 o -3 12 1 233.08 246.46 31.27 o -2 12 1 220.28 170.23 134.47 o -1 12 1 457.41 392.77 46.18 o 0 12 1 86.37 157.20 33.93 o 1 12 1 445.74 466.23 128.59 o 2 12 1 190.75 233.84 125.88 o 3 12 1 207.37 280.70 132.58 o 4 12 1 52.34 106.55 52.26 o -3 13 1 411.15 432.34 216.98 o -2 13 1 94.47 76.18 42.02 o -1 13 1 218.06 255.03 85.21 o 0 13 1 810.92 854.79 63.20 o 1 13 1 188.70 273.66 81.93 o 2 13 1 121.32 60.11 81.26 o 3 13 1 386.28 442.59 247.18 o -3 14 1 234.87 222.06 138.63 o -2 14 1 66.43 0.54 65.30 o -1 14 1 178.80 145.81 40.48 o 0 14 1 841.68 813.42 64.75 o 1 14 1 162.20 176.59 80.87 o 2 14 1 46.14 -1.36 41.40 o 3 14 1 198.25 194.13 89.49 o -2 15 1 29.73 2.34 47.14 o -1 15 1 90.34 110.20 39.78 o 0 15 1 330.05 395.83 55.25 o 1 15 1 82.37 73.54 39.04 o 2 15 1 32.54 3.00 39.78 o 0 0 2 15361.48 13967.20 552.59 o 1 0 2 1426.68 1266.32 146.68 o 2 0 2 2770.43 2605.06 114.38 o 3 0 2 3651.02 3456.69 121.81 o 4 0 2 700.15 549.06 34.01 o 5 0 2 145.64 158.80 26.65 o 6 0 2 5.45 76.15 23.45 o -6 1 2 113.63 71.83 32.48 o -5 1 2 38.83 30.78 20.82 o -4 1 2 2954.39 2663.37 73.30 o -3 1 2 5720.44 5603.26 177.44 o -2 1 2 2235.64 2167.01 73.00 o -1 1 2 2796.66 2752.81 108.61 o 0 1 2 25306.71 25335.65 945.20 o 1 1 2 2423.16 2413.30 95.17 o 2 1 2 2223.85 1957.35 87.37 o 3 1 2 5344.74 5124.78 308.72 o 4 1 2 3169.99 2894.30 194.63 o 5 1 2 17.70 35.65 18.59 o 6 1 2 102.71 31.31 22.36 o -6 2 2 0.01 -17.03 26.85 o -5 2 2 702.66 680.37 42.58 o -4 2 2 2196.35 2002.50 58.93 o -3 2 2 5650.33 5286.42 127.45 o -2 2 2 665.94 613.80 25.52 o -1 2 2 18557.10 18161.93 440.00 o 0 2 2 485.62 590.25 29.02 o 1 2 2 19143.65 20316.83 801.09 o 2 2 2 639.59 512.21 42.02 o 3 2 2 5818.50 5311.85 316.71 o 4 2 2 2225.29 2076.48 147.40 o 5 2 2 627.38 543.49 46.93 o 6 2 2 0.30 2.65 19.19 o -6 3 2 82.92 44.17 47.28 o -5 3 2 672.72 617.91 44.71 o -4 3 2 1122.73 1015.11 44.06 o -3 3 2 770.52 763.17 25.72 o -2 3 2 208.35 230.59 45.37 o -1 3 2 5651.08 6373.48 218.75 o 0 3 2 18092.69 22002.83 732.90 o 1 3 2 5585.72 6122.01 304.20 o 2 3 2 236.15 348.37 32.86 o 3 3 2 714.37 734.98 60.54 o 4 3 2 1239.67 1058.29 88.96 o 5 3 2 631.31 521.32 78.29 o 6 3 2 79.68 54.35 25.80 o -6 4 2 7.95 -2.26 34.51 o -5 4 2 1097.33 1110.05 57.93 o -4 4 2 686.15 651.77 31.57 o -3 4 2 637.87 572.08 55.60 o -2 4 2 386.25 485.69 58.04 o -1 4 2 365.14 386.78 30.14 o 0 4 2 1697.35 2181.09 67.27 o 1 4 2 266.42 291.90 33.57 o 2 4 2 363.43 494.84 51.69 o 3 4 2 627.10 766.36 86.91 o 4 4 2 735.96 691.71 51.68 o 5 4 2 1043.72 974.93 173.44 o 6 4 2 11.94 -3.64 20.47 o -6 5 2 12.74 19.69 25.96 o -5 5 2 68.11 150.24 52.88 o -4 5 2 1056.90 953.77 64.45 o -3 5 2 639.77 603.11 24.82 o -2 5 2 1350.23 1400.46 70.53 o -1 5 2 1005.63 1172.96 116.42 o 0 5 2 4652.62 5047.50 149.76 o 1 5 2 972.61 1020.70 75.48 o 2 5 2 1260.83 1497.33 191.95 o 3 5 2 560.83 609.56 75.61 o 4 5 2 1025.62 1051.22 65.98 o 5 5 2 66.49 172.37 67.33 o 6 5 2 14.34 51.79 26.00 o -6 6 2 40.81 98.53 33.88 o -5 6 2 408.12 538.03 41.35 o -4 6 2 128.77 395.41 132.08 o -3 6 2 862.72 943.43 51.95 o -2 6 2 496.18 558.61 51.01 o -1 6 2 961.26 1057.24 79.97 o 0 6 2 3526.39 4013.08 121.74 o 1 6 2 905.35 998.56 68.13 o 2 6 2 492.33 596.36 92.87 o 3 6 2 872.44 908.47 133.73 o 4 6 2 127.56 363.22 48.20 o 5 6 2 473.11 610.98 88.06 o 6 6 2 39.88 89.34 67.73 o -6 7 2 216.25 257.25 41.20 o -5 7 2 42.13 80.98 26.00 o -4 7 2 165.74 167.15 23.76 o -3 7 2 1083.50 1062.46 206.47 o -2 7 2 681.28 787.95 175.30 o -1 7 2 1305.01 1372.01 113.03 o 0 7 2 432.70 441.71 36.10 o 1 7 2 1281.95 1383.02 79.32 o 2 7 2 683.31 881.12 144.83 o 3 7 2 1095.77 1485.93 89.30 o 4 7 2 127.47 145.00 38.86 o 5 7 2 62.63 105.43 65.52 o 6 7 2 233.62 243.44 75.96 o -5 8 2 565.35 653.95 67.30 o -4 8 2 227.38 219.07 26.80 o -3 8 2 767.63 858.91 155.39 o -2 8 2 202.30 267.48 41.03 o -1 8 2 1092.06 1146.28 100.66 o 0 8 2 859.63 932.03 37.60 o 1 8 2 1125.96 1083.03 79.84 o 2 8 2 190.73 295.80 89.20 o 3 8 2 939.19 1307.22 166.35 o 4 8 2 291.04 303.86 60.58 o 5 8 2 525.12 595.76 90.59 o -5 9 2 211.04 164.61 33.41 o -4 9 2 235.97 220.48 28.57 o -3 9 2 15.14 27.59 19.69 o -2 9 2 888.18 940.55 101.72 o -1 9 2 235.62 262.45 46.47 o 0 9 2 1798.62 1943.37 78.66 o 1 9 2 294.78 343.12 33.32 o 2 9 2 811.89 865.91 127.94 o 3 9 2 2.03 -10.42 27.75 o 4 9 2 258.65 299.06 53.63 o 5 9 2 191.20 220.64 55.63 o -5 10 2 158.66 152.70 35.84 o -4 10 2 422.64 507.52 44.41 o -3 10 2 37.99 43.27 21.07 o -2 10 2 100.96 69.11 30.21 o -1 10 2 1043.32 951.93 146.45 o 0 10 2 381.23 501.21 44.12 o 1 10 2 980.69 961.72 113.02 o 2 10 2 121.72 151.95 29.70 o 3 10 2 56.84 57.92 56.71 o 4 10 2 414.25 593.47 76.71 o 5 10 2 176.76 210.10 80.57 o -4 11 2 77.23 101.01 27.35 o -3 11 2 182.40 183.46 27.61 o -2 11 2 257.27 279.20 73.31 o -1 11 2 454.24 483.25 66.41 o 0 11 2 1319.43 1287.53 75.88 o 1 11 2 507.94 514.60 124.79 o 2 11 2 259.93 357.61 131.51 o 3 11 2 188.53 250.45 83.39 o 4 11 2 62.03 160.26 49.98 o -4 12 2 166.77 190.63 33.11 o -3 12 2 96.71 112.35 25.86 o -2 12 2 309.11 288.97 89.86 o -1 12 2 991.22 818.06 159.05 o 0 12 2 283.53 342.15 42.70 o 1 12 2 982.88 845.25 172.69 o 2 12 2 349.27 416.61 194.54 o 3 12 2 82.14 84.09 81.90 o 4 12 2 146.76 156.61 55.52 o -3 13 2 111.84 111.00 96.60 o -2 13 2 22.11 -4.32 37.69 o -1 13 2 722.77 635.04 155.23 o 0 13 2 189.40 275.36 64.99 o 1 13 2 794.75 719.19 145.65 o 2 13 2 19.08 -10.56 37.37 o 3 13 2 141.60 132.74 55.42 o -3 14 2 206.79 109.43 156.63 o -2 14 2 57.68 -32.41 41.37 o -1 14 2 82.41 49.37 34.86 o 0 14 2 44.60 130.90 36.34 o 1 14 2 111.84 111.27 40.45 o 2 14 2 60.13 12.01 38.29 o 3 14 2 235.21 239.34 103.80 o -2 15 2 80.74 83.83 96.45 o -1 15 2 100.16 93.64 37.72 o 0 15 2 1.16 63.75 41.40 o 1 15 2 90.67 67.76 39.59 o 2 15 2 70.56 31.56 43.14 o 1 0 3 247.38 184.29 15.08 o 2 0 3 2.20 -1.03 10.19 o 3 0 3 11192.76 10061.85 413.80 o 4 0 3 395.75 403.28 41.60 o 5 0 3 561.28 445.15 35.33 o 6 0 3 263.96 188.86 29.20 o -6 1 3 262.65 246.57 43.59 o 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