#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216203.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_2216203_Fobs loop_ _publ_author_name 'Li, Wen-Hui' _publ_section_title ; catena-Poly[[{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato}copper(II)]-\m-acetato] ; _journal_coeditor_code AT2461 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2982 _journal_page_last m2983 _journal_volume 63 _journal_year 2007 _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 99.861 _cell_angle_gamma 90.000 _cell_length_a 13.8340 _cell_length_b 11.6610 _cell_length_c 9.9880 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file at2461Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.49 _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 1663.90 1916.68 109.51 o 2 0 0 13217.04 14451.00 793.73 o 3 0 0 5242.25 5869.21 332.57 o 4 0 0 9034.27 9986.59 559.78 o 5 0 0 10860.32 11758.26 659.70 o 6 0 0 7269.11 7775.65 447.63 o 7 0 0 1536.65 2091.73 144.63 o 8 0 0 1802.11 2003.60 145.41 o 9 0 0 6357.93 6665.86 402.43 o 10 0 0 482.70 532.69 79.62 o 11 0 0 435.82 549.79 86.33 o 12 0 0 776.53 817.86 199.83 o 13 0 0 43.98 105.96 55.88 o 14 0 0 585.55 814.07 115.24 o 15 0 0 569.37 677.11 111.61 o 16 0 0 151.18 217.53 76.14 o 17 0 0 256.99 317.64 84.45 o 1 1 0 23657.17 26553.49 1023.53 o 2 1 0 19100.04 21429.80 828.63 o 3 1 0 32.32 55.95 14.55 o 4 1 0 1518.66 1681.74 70.22 o 5 1 0 12273.72 12893.32 464.27 o 6 1 0 35.22 33.24 14.75 o 7 1 0 13039.81 14479.52 524.62 o 8 1 0 835.39 887.24 55.25 o 9 1 0 71.19 51.29 21.36 o 10 1 0 3055.34 3161.66 153.38 o 11 1 0 697.98 766.89 70.07 o 12 1 0 2.54 -15.18 30.62 o 13 1 0 300.83 307.67 51.59 o 14 1 0 107.15 67.26 38.36 o 15 1 0 352.19 535.61 69.18 o 16 1 0 605.54 787.07 108.44 o 17 1 0 1.91 121.75 49.71 o 0 2 0 16765.00 21170.30 1158.97 o 1 2 0 2148.07 2619.99 106.29 o 2 2 0 6223.89 7773.61 306.45 o 3 2 0 1798.87 1832.56 81.90 o 4 2 0 1404.69 1450.90 71.14 o 5 2 0 318.49 298.07 32.92 o 6 2 0 5772.13 6126.60 255.21 o 7 2 0 1232.69 1476.92 85.27 o 8 2 0 3052.45 2862.44 135.65 o 9 2 0 5316.67 5579.06 243.29 o 10 2 0 440.10 518.85 55.24 o 11 2 0 58.52 32.57 30.51 o 12 2 0 583.83 681.11 67.95 o 13 2 0 137.26 156.43 64.19 o 14 2 0 489.68 570.01 69.10 o 15 2 0 381.54 498.98 71.02 o 16 2 0 163.50 164.80 58.39 o 17 2 0 463.32 568.03 86.78 o 1 3 0 3366.67 3964.95 160.45 o 2 3 0 9471.80 10959.38 429.97 o 3 3 0 9.39 6.32 11.41 o 4 3 0 323.62 291.76 28.64 o 5 3 0 1547.91 1666.13 82.49 o 6 3 0 34.26 19.92 20.12 o 7 3 0 3925.77 3956.12 175.61 o 8 3 0 978.89 923.79 67.94 o 9 3 0 439.09 475.48 50.57 o 10 3 0 2604.65 2826.40 144.57 o 11 3 0 258.91 289.29 47.69 o 12 3 0 100.90 84.58 35.00 o 13 3 0 541.02 483.24 83.23 o 14 3 0 1.22 20.41 35.67 o 15 3 0 706.77 709.89 121.77 o 16 3 0 327.49 357.23 68.49 o 17 3 0 0.32 44.44 51.01 o 0 4 0 31385.39 36998.39 2022.33 o 1 4 0 6092.78 7211.20 332.95 o 2 4 0 301.29 348.84 27.16 o 3 4 0 2206.67 2148.05 96.16 o 4 4 0 31.03 59.34 17.07 o 5 4 0 1332.59 1417.09 75.80 o 6 4 0 244.39 201.58 29.76 o 7 4 0 0.94 54.42 23.14 o 8 4 0 4195.76 3940.46 309.94 o 9 4 0 1642.99 1829.41 105.35 o 10 4 0 58.86 71.86 30.13 o 11 4 0 20.71 50.27 32.39 o 12 4 0 356.10 326.77 49.90 o 13 4 0 0.06 12.14 36.49 o 14 4 0 820.95 989.26 103.08 o 15 4 0 136.03 118.03 54.77 o 16 4 0 53.80 76.82 47.69 o 17 4 0 140.11 347.39 131.35 o 1 5 0 12963.23 15769.63 618.48 o 2 5 0 4344.50 4807.03 198.18 o 3 5 0 1770.54 2134.73 97.95 o 4 5 0 572.90 510.29 41.99 o 5 5 0 971.09 1074.39 64.88 o 6 5 0 628.24 729.87 54.32 o 7 5 0 4393.62 5002.73 219.28 o 8 5 0 259.72 194.65 34.58 o 9 5 0 635.13 625.79 59.18 o 10 5 0 458.00 489.13 77.88 o 11 5 0 584.00 502.97 66.70 o 12 5 0 3.08 68.08 36.37 o 13 5 0 392.94 382.66 62.77 o 14 5 0 6.18 37.79 61.26 o 15 5 0 243.24 253.82 67.65 o 16 5 0 166.87 200.97 81.80 o 0 6 0 1700.16 1741.17 116.97 o 1 6 0 5979.17 7579.81 307.09 o 2 6 0 884.33 1046.55 68.32 o 3 6 0 2802.37 2936.27 130.43 o 4 6 0 131.15 104.76 21.73 o 5 6 0 789.85 854.93 57.49 o 6 6 0 4347.59 4701.02 205.51 o 7 6 0 592.85 687.04 72.44 o 8 6 0 5399.22 6034.05 306.88 o 9 6 0 1122.81 1219.44 116.12 o 10 6 0 31.13 71.59 39.02 o 11 6 0 20.82 55.13 37.05 o 12 6 0 254.14 302.58 57.18 o 13 6 0 0.06 38.54 38.93 o 14 6 0 387.97 484.44 103.09 o 15 6 0 68.19 120.39 123.69 o 16 6 0 17.89 218.43 100.62 o 1 7 0 660.02 699.89 60.74 o 2 7 0 1235.86 1265.59 116.89 o 3 7 0 97.22 97.17 22.24 o 4 7 0 415.62 513.96 57.43 o 5 7 0 278.49 275.15 44.00 o 6 7 0 32.77 114.47 42.90 o 7 7 0 536.94 604.12 93.50 o 8 7 0 2257.92 2346.46 152.28 o 9 7 0 224.31 330.67 57.18 o 10 7 0 723.17 759.80 86.46 o 11 7 0 432.89 523.60 73.21 o 12 7 0 39.77 137.72 49.98 o 13 7 0 481.30 601.78 107.08 o 14 7 0 64.29 46.23 61.78 o 15 7 0 194.14 333.26 96.94 o 0 8 0 600.57 692.15 96.02 o 1 8 0 1556.35 1676.04 104.59 o 2 8 0 176.97 192.69 42.54 o 3 8 0 22.50 46.68 29.25 o 4 8 0 30.60 28.69 28.69 o 5 8 0 9.97 -21.13 33.92 o 6 8 0 113.09 155.92 42.28 o 7 8 0 39.63 70.18 37.96 o 8 8 0 518.28 635.37 76.60 o 9 8 0 350.92 417.48 73.14 o 10 8 0 220.96 246.00 96.05 o 11 8 0 118.90 124.04 68.95 o 12 8 0 147.68 158.67 74.80 o 13 8 0 19.86 34.22 66.98 o 14 8 0 79.70 183.60 127.42 o 1 9 0 935.21 1028.62 108.02 o 2 9 0 60.54 31.88 58.68 o 3 9 0 64.97 65.89 33.11 o 4 9 0 309.74 270.80 50.27 o 5 9 0 38.35 77.93 35.04 o 6 9 0 404.96 446.70 60.69 o 7 9 0 618.07 699.76 79.99 o 8 9 0 8.20 34.75 63.98 o 9 9 0 381.08 568.59 103.94 o 10 9 0 55.38 -15.03 99.82 o 11 9 0 22.96 -4.35 58.99 o 12 9 0 3.41 -39.65 68.87 o 13 9 0 8.72 14.08 73.36 o 14 9 0 10.84 -94.89 83.69 o 0 10 0 475.33 284.67 82.78 o 1 10 0 0.66 23.81 36.24 o 2 10 0 471.43 508.05 74.91 o 3 10 0 348.85 458.49 133.24 o 4 10 0 1.09 60.81 41.92 o 5 10 0 148.43 202.78 50.35 o 6 10 0 364.98 384.88 60.90 o 7 10 0 295.67 285.30 73.01 o 8 10 0 216.99 245.47 74.00 o 9 10 0 2.33 29.83 55.49 o 10 10 0 35.53 17.43 59.60 o 11 10 0 37.89 -52.38 65.35 o 12 10 0 1.59 -61.67 64.32 o 13 10 0 0.74 94.86 82.05 o 1 11 0 54.40 15.37 37.39 o 2 11 0 503.60 596.84 122.13 o 3 11 0 219.08 213.06 60.01 o 4 11 0 35.87 45.91 50.25 o 5 11 0 49.19 47.98 53.76 o 6 11 0 50.68 -27.74 99.36 o 7 11 0 16.59 7.54 58.74 o 8 11 0 0.63 -44.67 55.03 o 9 11 0 45.06 69.83 65.11 o 10 11 0 43.62 52.13 73.12 o 11 11 0 0.07 -51.81 66.83 o 12 11 0 1.51 -1.61 96.97 o 0 12 0 0.36 -21.92 60.38 o 1 12 0 49.43 37.81 45.53 o 2 12 0 0.36 -8.59 59.16 o 3 12 0 12.49 -5.57 44.87 o 4 12 0 55.53 27.35 92.07 o 5 12 0 71.48 271.08 129.01 o 6 12 0 15.18 48.44 111.30 o 7 12 0 0.28 101.31 115.20 o 8 12 0 2.48 139.82 128.83 o 9 12 0 37.29 -19.97 115.64 o 10 12 0 3.75 24.57 123.58 o 1 13 0 10.76 -35.04 100.23 o 2 13 0 41.60 35.46 76.22 o 3 13 0 19.30 47.75 86.86 o 4 13 0 3.12 45.36 93.20 o 5 13 0 0.02 -11.59 104.22 o 6 13 0 0.78 -27.48 115.81 o 7 13 0 2.85 44.67 122.02 o 8 13 0 1.11 40.06 123.32 o 9 13 0 6.69 -141.20 123.62 o 1 14 0 8.42 -29.00 71.54 o 2 14 0 0.40 22.27 85.38 o 3 14 0 12.03 144.37 115.72 o 4 14 0 2.75 -5.82 99.01 o 5 14 0 0.12 8.07 117.59 o 6 14 0 2.70 53.61 116.59 o -17 1 1 2.72 91.76 47.40 o -16 1 1 85.48 99.39 45.13 o -15 1 1 4.64 78.40 40.81 o -14 1 1 0.10 82.71 38.27 o -13 1 1 268.99 225.17 44.96 o -12 1 1 28.78 48.79 32.69 o -11 1 1 115.26 149.05 52.28 o -10 1 1 103.10 107.47 28.04 o -9 1 1 86.29 49.60 25.01 o -8 1 1 164.75 142.11 26.42 o -7 1 1 19.44 -8.07 16.42 o -6 1 1 214.08 219.71 25.35 o -5 1 1 1838.06 1780.22 76.16 o -4 1 1 107.72 111.85 17.63 o -3 1 1 42.36 47.08 11.75 o -2 1 1 3249.72 3252.35 119.14 o -1 1 1 434.72 481.36 27.24 o 0 1 1 362.73 324.78 20.36 o 1 1 1 209.87 231.17 16.90 o 2 1 1 2406.58 2105.14 103.37 o 3 1 1 24.58 14.76 13.18 o 4 1 1 2.52 -19.17 14.53 o 5 1 1 507.46 552.11 45.03 o 6 1 1 33.45 66.43 21.70 o 7 1 1 10.98 26.23 20.91 o 8 1 1 21.23 73.71 28.14 o 9 1 1 292.76 278.39 42.10 o 10 1 1 237.89 228.87 41.21 o 11 1 1 235.99 294.29 55.47 o 12 1 1 116.29 73.37 36.33 o 13 1 1 0.42 21.81 34.25 o 14 1 1 11.97 11.21 37.84 o 15 1 1 7.74 76.73 43.65 o 16 1 1 0.05 63.85 45.62 o 17 1 1 21.19 83.72 48.33 o -17 2 1 82.08 361.27 111.06 o -16 2 1 33.14 147.14 57.93 o -15 2 1 88.41 80.32 83.27 o -14 2 1 112.42 207.84 46.98 o -13 2 1 194.08 177.48 41.90 o -12 2 1 260.07 248.35 45.01 o -11 2 1 498.09 517.04 58.13 o -10 2 1 14.34 -5.32 25.95 o -9 2 1 260.54 227.14 38.74 o -8 2 1 124.01 79.10 28.09 o -7 2 1 643.30 721.03 54.18 o -6 2 1 770.65 740.06 51.45 o -5 2 1 3.21 -4.27 14.97 o -4 2 1 897.15 970.98 52.62 o -3 2 1 224.17 248.00 20.73 o -2 2 1 281.36 271.05 23.81 o -1 2 1 135.20 152.63 20.91 o 0 2 1 5245.68 5221.27 206.53 o 1 2 1 717.20 751.78 37.65 o 2 2 1 135.54 124.34 16.48 o 3 2 1 3211.42 3084.69 131.37 o 4 2 1 2203.64 2154.57 98.47 o 5 2 1 1217.06 1242.77 70.05 o 6 2 1 4.27 8.53 18.32 o 7 2 1 466.08 488.81 46.68 o 8 2 1 237.03 239.98 38.16 o 9 2 1 232.00 129.01 33.76 o 10 2 1 164.35 163.18 38.47 o 11 2 1 90.68 82.53 37.59 o 12 2 1 0.18 12.07 32.65 o 13 2 1 220.34 199.59 46.35 o 14 2 1 27.34 64.84 41.99 o 15 2 1 12.30 9.53 40.82 o 16 2 1 75.65 85.98 47.21 o 17 2 1 11.53 103.42 54.90 o -17 3 1 86.36 178.44 94.82 o -16 3 1 44.99 178.73 66.02 o -15 3 1 78.85 136.32 48.58 o -14 3 1 39.57 -2.50 36.27 o -13 3 1 82.78 94.14 40.51 o -12 3 1 171.78 127.11 38.36 o -11 3 1 302.08 374.08 50.31 o -10 3 1 474.36 467.04 59.76 o -9 3 1 234.99 224.06 37.31 o -8 3 1 890.41 818.08 68.65 o -7 3 1 452.56 455.43 42.94 o -6 3 1 36.53 28.87 19.03 o -5 3 1 216.76 178.30 24.08 o -4 3 1 232.25 235.70 23.63 o -3 3 1 2583.87 2699.82 113.64 o -2 3 1 16.11 13.90 13.09 o -1 3 1 1356.92 1393.70 61.37 o 0 3 1 53.86 70.78 12.93 o 1 3 1 212.24 270.81 25.81 o 2 3 1 214.05 248.55 24.56 o 3 3 1 594.94 656.81 42.77 o 4 3 1 1610.26 1657.90 81.76 o 5 3 1 23.90 12.94 20.89 o 6 3 1 1156.24 1075.20 68.52 o 7 3 1 1548.93 1486.95 88.68 o 8 3 1 105.56 121.26 30.97 o 9 3 1 215.74 220.49 47.83 o 10 3 1 38.18 0.20 27.77 o 11 3 1 27.84 12.91 31.95 o 12 3 1 178.56 170.00 40.81 o 13 3 1 189.78 138.67 42.62 o 14 3 1 10.17 30.15 37.71 o 15 3 1 54.73 96.91 65.08 o 16 3 1 0.44 32.33 48.62 o 17 3 1 16.56 120.46 81.78 o -17 4 1 4.55 98.85 65.23 o -16 4 1 9.87 145.28 68.01 o -15 4 1 229.48 286.40 115.36 o -14 4 1 6.92 59.99 40.00 o -13 4 1 43.86 56.54 53.85 o -12 4 1 416.47 377.73 68.06 o -11 4 1 66.64 129.45 41.77 o -10 4 1 131.57 108.54 34.29 o -9 4 1 214.71 203.69 37.71 o -8 4 1 14.46 10.57 23.91 o -7 4 1 324.46 374.06 52.97 o -6 4 1 174.30 152.30 25.86 o -5 4 1 2497.92 2702.99 121.07 o -4 4 1 296.67 345.60 28.05 o -3 4 1 1356.69 1253.31 72.77 o -2 4 1 2437.76 2457.51 124.36 o -1 4 1 3198.13 3189.13 132.87 o 0 4 1 1722.25 1600.54 73.02 o 1 4 1 1346.19 1435.55 67.75 o 2 4 1 1254.73 1243.36 61.98 o 3 4 1 1183.95 1102.68 61.07 o 4 4 1 2622.51 2607.66 138.25 o 5 4 1 62.64 105.80 40.42 o 6 4 1 1494.49 1511.52 85.65 o 7 4 1 13.14 31.67 23.10 o 8 4 1 1022.31 877.62 68.22 o 9 4 1 184.31 121.39 32.92 o 10 4 1 208.15 161.32 39.83 o 11 4 1 5.68 54.73 30.60 o 12 4 1 805.72 750.22 73.39 o 13 4 1 75.20 174.25 42.44 o 14 4 1 60.84 154.77 51.87 o 15 4 1 34.27 19.37 43.80 o 16 4 1 0.68 42.28 49.93 o -16 5 1 177.84 135.21 73.17 o -15 5 1 4.20 141.63 71.00 o -14 5 1 89.97 188.01 162.58 o -13 5 1 394.03 389.96 64.54 o -12 5 1 54.70 60.67 39.77 o -11 5 1 456.19 411.04 60.41 o -10 5 1 613.09 629.35 73.10 o -9 5 1 57.96 49.58 32.66 o -8 5 1 468.08 503.69 60.45 o -7 5 1 521.37 449.20 44.42 o -6 5 1 35.03 5.42 23.46 o -5 5 1 1060.34 1076.24 62.55 o -4 5 1 2.37 13.03 13.55 o -3 5 1 3338.39 3136.69 158.31 o -2 5 1 7868.09 8018.51 320.40 o -1 5 1 1029.33 1167.34 59.73 o 0 5 1 3957.71 4106.59 171.45 o 1 5 1 8682.60 8509.52 340.88 o 2 5 1 740.74 788.43 69.71 o 3 5 1 1335.85 1268.42 69.66 o 4 5 1 2185.03 1982.95 95.72 o 5 5 1 1152.42 1241.04 76.02 o 6 5 1 1852.46 1793.14 112.46 o 7 5 1 3172.32 2658.33 130.35 o 8 5 1 128.04 117.51 32.57 o 9 5 1 361.46 321.42 45.59 o 10 5 1 1738.40 1595.69 112.86 o 11 5 1 5.68 7.34 36.82 o 12 5 1 368.02 232.12 55.76 o 13 5 1 256.80 273.31 55.73 o 14 5 1 0.57 -2.67 38.80 o 15 5 1 63.80 86.37 50.42 o 16 5 1 44.27 97.92 51.32 o -16 6 1 0.92 121.82 71.61 o -15 6 1 284.64 316.08 89.40 o -14 6 1 98.22 72.97 91.29 o -13 6 1 8.81 12.80 48.25 o -12 6 1 607.11 538.14 96.39 o -11 6 1 103.73 152.68 43.86 o -10 6 1 427.63 430.53 65.65 o -9 6 1 1520.73 1410.13 110.87 o -8 6 1 98.47 90.84 36.78 o -7 6 1 490.22 466.52 83.64 o -6 6 1 1550.59 1476.38 100.97 o -5 6 1 9.17 -14.58 21.88 o -4 6 1 1321.07 1403.27 94.63 o -3 6 1 2145.91 2136.24 117.59 o -2 6 1 830.96 863.25 55.18 o -1 6 1 4001.51 4029.98 169.77 o 0 6 1 5237.59 4908.28 204.55 o 1 6 1 307.95 305.30 30.84 o 2 6 1 1213.68 1052.18 61.69 o 3 6 1 6781.44 6750.07 279.48 o 4 6 1 698.03 740.20 53.56 o 5 6 1 5555.40 4987.13 216.11 o 6 6 1 1084.48 986.06 69.48 o 7 6 1 114.21 172.90 33.65 o 8 6 1 2622.85 2619.11 161.62 o 9 6 1 1797.03 1686.05 129.17 o 10 6 1 305.79 285.16 55.43 o 11 6 1 461.30 330.89 96.86 o 12 6 1 72.03 54.30 42.49 o 13 6 1 93.73 69.22 48.44 o 14 6 1 176.71 232.09 61.72 o 15 6 1 35.57 30.15 50.50 o -15 7 1 22.91 -27.22 57.38 o -14 7 1 50.12 37.15 62.29 o -13 7 1 172.30 228.97 71.15 o -12 7 1 8.02 81.40 56.28 o -11 7 1 415.95 382.72 84.15 o -10 7 1 829.99 625.52 99.97 o -9 7 1 249.20 225.50 75.80 o -8 7 1 925.48 908.07 101.27 o -7 7 1 509.21 492.17 62.33 o -6 7 1 3.35 56.22 29.43 o -5 7 1 1748.18 1551.37 104.58 o -4 7 1 34.06 47.58 41.16 o -3 7 1 865.77 990.80 106.10 o -2 7 1 1104.26 1114.04 80.02 o -1 7 1 769.04 825.74 51.82 o 0 7 1 557.50 647.93 46.74 o 1 7 1 3161.63 2939.39 132.96 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